LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.95656 4.95656 4.95656 Created orthogonal box = (0 0 0) to (6.07052 3.50482 165.977) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.09403 7.00963 8.58501 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -221.22273 -221.22273 1226.7952 -729.16852 -729.16852 5138.7227 -221.22273 0 100 -221.86903 -221.86903 -11.05078 -39.61973 -17.817106 24.284495 -221.86903 0 200 -221.87507 -221.87507 -29.042612 -69.464208 34.293519 -51.957149 -221.87507 0 300 -221.87649 -221.87649 9.2532252 55.110119 47.319763 -74.670206 -221.87649 0 400 -221.89264 -221.89264 398.74472 -549.77384 911.19522 834.8128 -221.89264 0 500 -222.36687 -222.36687 -482.35229 -480.05017 -940.13498 -26.871725 -222.36687 0 600 -222.43885 -222.43885 -43.846165 48.415949 -107.91958 -72.034866 -222.43885 0 700 -222.48145 -222.48145 -236.36926 152.9232 -573.44137 -288.58961 -222.48145 0 800 -222.49008 -222.49008 -229.63275 -385.14792 -213.33514 -90.415186 -222.49008 0 900 -222.49785 -222.49785 -45.300317 -54.693598 -33.029845 -48.177507 -222.49785 0 1000 -222.50611 -222.50611 4.4918359 0.040420937 -3.4025459 16.837633 -222.50611 0 1100 -222.50809 -222.50809 5.1722591 9.4912934 -38.537262 44.562746 -222.50809 0 1200 -222.50998 -222.50998 -6.3726811 -60.340018 -10.899622 52.121596 -222.50998 0 1300 -222.51052 -222.51052 7.6908316 38.01057 -6.6755586 -8.2625163 -222.51052 0 1400 -222.51073 -222.51073 5.9410579 -11.221166 11.930909 17.11343 -222.51073 0 1500 -222.51095 -222.51095 1.3874708 0.4489586 2.6440484 1.0694054 -222.51095 0 1600 -222.51133 -222.51133 12.944306 17.394823 -3.502119 24.940215 -222.51133 0 1700 -222.51138 -222.51138 -0.37530867 -1.5144906 -2.0448986 2.4334632 -222.51138 0 1800 -222.5114 -222.5114 6.2603734 9.5392026 5.6549381 3.5869796 -222.5114 0 1900 -222.51141 -222.51141 0.21306978 -0.91355672 1.4529281 0.099837982 -222.51141 0 2000 -222.51142 -222.51142 1.0617217 2.1073665 2.4634151 -1.3856166 -222.51142 0 2100 -222.51142 -222.51142 0.16906732 2.4266314 0.32213496 -2.2415645 -222.51142 0 2200 -222.51142 -222.51142 -0.11562893 -0.11413156 -0.14392004 -0.088835177 -222.51142 0 2300 -222.51142 -222.51142 0.33470014 1.0938831 0.56261679 -0.65239944 -222.51142 0 2400 -222.51142 -222.51142 0.21879791 0.094629036 0.47883128 0.082933401 -222.51142 0 2500 -222.51142 -222.51142 0.0079582523 0.099624135 -0.041852362 -0.033897017 -222.51142 0 2600 -222.51142 -222.51142 -0.024176544 -0.2284492 0.3401385 -0.18421893 -222.51142 0 2700 -222.51142 -222.51142 -0.098239919 -0.15204149 -0.026397412 -0.11628085 -222.51142 0 2800 -222.51142 -222.51142 -0.068178534 -0.064201828 -0.071946375 -0.068387399 -222.51142 0 2900 -222.51142 -222.51142 -0.20093387 -0.0495094 -0.31736092 -0.23593128 -222.51142 0 3000 -222.51142 -222.51142 0.0020199176 0.0063044536 0.0003676145 -0.00061231539 -222.51142 0 3100 -222.51142 -222.51142 0.0010572553 0.00069435326 0.0012850018 0.0011924109 -222.51142 0 3116 -222.51142 -222.51142 0.0024435995 -0.010246677 0.025988219 -0.0084107442 -222.51142 0 Loop time of 35.8612 on 1 procs for 3116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.222732395 -222.51142217 -222.51142217 Force two-norm initial, final = 12.2112 6.43021e-05 Force max component initial, final = 11.3262 5.71277e-05 Final line search alpha, max atom move = 1 5.71277e-05 Iterations, force evaluations = 3116 6229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.169 | 27.169 | 27.169 | 0.0 | 75.76 Neigh | 5.2203 | 5.2203 | 5.2203 | 0.0 | 14.56 Comm | 1.0943 | 1.0943 | 1.0943 | 0.0 | 3.05 Output | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.377 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3585 ave 3585 max 3585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 1371 Dangerous builds = 884 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3116 -221.23166 -221.23166 1172.7739 972.26011 -2429.0147 4975.0762 -221.23166 0 3200 -222.06664 -222.06664 -360.69474 -698.17154 -250.30689 -133.60579 -222.06664 0 3300 -222.34861 -222.34861 -599.75792 -736.85587 -732.85808 -329.55981 -222.34861 0 3400 -222.48302 -222.48302 -146.55482 -135.99086 -144.12754 -159.54605 -222.48302 0 3500 -222.4932 -222.4932 11.693629 -50.246672 59.023988 26.303571 -222.4932 0 3600 -222.49759 -222.49759 -3.3660984 -7.169377 0.34078677 -3.269705 -222.49759 0 3700 -222.49919 -222.49919 -0.70261205 -5.593139 10.452441 -6.9671379 -222.49919 0 3800 -222.50038 -222.50038 1.2236465 -1.5636232 14.489755 -9.255192 -222.50038 0 3900 -222.50059 -222.50059 -1.2446065 -0.74011059 -6.0885775 3.0948686 -222.50059 0 4000 -222.50097 -222.50097 -1.6509713 -9.579147 14.154634 -9.5284005 -222.50097 0 4100 -222.50105 -222.50105 0.37673781 2.8415408 -0.49153609 -1.2197913 -222.50105 0 4200 -222.50115 -222.50115 -4.8501105 -12.897006 0.52618519 -2.1795104 -222.50115 0 4300 -222.50117 -222.50117 0.41201372 0.19551119 0.81704797 0.223482 -222.50117 0 4400 -222.50117 -222.50117 0.11614338 -0.098448786 0.12782866 0.31905027 -222.50117 0 4500 -222.50117 -222.50117 0.5846921 0.23628461 0.58943881 0.92835287 -222.50117 0 4600 -222.50117 -222.50117 -0.049419915 0.21509859 -0.036816211 -0.32654213 -222.50117 0 4700 -222.50117 -222.50117 -0.013287036 0.21812393 -0.13140533 -0.12657972 -222.50117 0 4800 -222.50117 -222.50117 0.00077700266 0.064776209 -0.10306987 0.040624668 -222.50117 0 4826 -222.50117 -222.50117 0.0059444004 0.0081645471 0.013853742 -0.0041850883 -222.50117 0 Loop time of 19.8024 on 1 procs for 1710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.231656743 -222.501172596 -222.501172596 Force two-norm initial, final = 12.9535 5.06815e-05 Force max component initial, final = 10.9678 3.06338e-05 Final line search alpha, max atom move = 1 3.06338e-05 Iterations, force evaluations = 1710 3417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.293 | 15.293 | 15.293 | 0.0 | 77.23 Neigh | 2.7505 | 2.7505 | 2.7505 | 0.0 | 13.89 Comm | 0.5072 | 0.5072 | 0.5072 | 0.0 | 2.56 Output | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.251 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 830 Dangerous builds = 525 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4826 -222.50117 -222.50117 0.0059444003 0.008164547 0.013853742 -0.0041850883 -222.50117 0 4900 -222.50117 -222.50117 -2.7393204e-07 8.8527649e-05 0.00011364258 -0.00020299203 -222.50117 0 5000 -222.50117 -222.50117 2.1943065e-07 5.130633e-07 9.1674857e-07 -7.7151993e-07 -222.50117 0 5100 -222.50117 -222.50117 -4.0534158e-08 -9.7367603e-09 -8.4117371e-08 -2.7748344e-08 -222.50117 0 5182 -222.50117 -222.50117 7.2280748e-10 -4.5426588e-09 6.7020224e-09 9.0588094e-12 -222.50117 0 Loop time of 3.45295 on 1 procs for 356 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.501172596 -222.501172597 -222.501172597 Force two-norm initial, final = 4.41938e-05 1.95937e-11 Force max component initial, final = 3.05422e-05 1.47754e-11 Final line search alpha, max atom move = 1 1.47754e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0798 | 3.0798 | 3.0798 | 0.0 | 89.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094398 | 0.094398 | 0.094398 | 0.0 | 2.73 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.020929 | 0.020929 | 0.020929 | 0.0 | 0.61 Other | | 0.2577 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5182 -222.48927 -222.48927 12.019714 -198.59867 190.84049 43.817324 -222.48927 0 5200 -222.48948 -222.48948 -18.843066 -17.53838 -10.858218 -28.132602 -222.48948 0 5300 -222.48949 -222.48949 -0.0536871 -0.14293429 -0.1088999 0.090772889 -222.48949 0 5400 -222.48949 -222.48949 -0.046620437 -0.21243111 -0.084287038 0.15685684 -222.48949 0 5500 -222.48949 -222.48949 -0.23753955 -0.46609627 0.03705939 -0.28358178 -222.48949 0 5600 -222.48949 -222.48949 0.020084612 0.00071678155 0.022815593 0.036721463 -222.48949 0 5609 -222.48949 -222.48949 -0.00064050637 0.0013616083 -7.3047131e-05 -0.0032100802 -222.48949 0 Loop time of 4.27486 on 1 procs for 427 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.489266758 -222.48949159 -222.48949159 Force two-norm initial, final = 0.615445 1.59425e-05 Force max component initial, final = 0.437834 7.07683e-06 Final line search alpha, max atom move = 1 7.07683e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8777 | 3.8777 | 3.8777 | 0.0 | 90.71 Neigh | 0.068217 | 0.068217 | 0.068217 | 0.0 | 1.60 Comm | 0.081764 | 0.081764 | 0.081764 | 0.0 | 1.91 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.02123 | 0.02123 | 0.02123 | 0.0 | 0.50 Other | | 0.2258 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 5609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5609 -222.45885 -222.45885 31.015627 -203.97878 184.41058 112.61508 -222.45885 0 5700 -222.45938 -222.45938 -0.207765 0.65236266 0.43255545 -1.7082131 -222.45938 0 5800 -222.45938 -222.45938 -0.12967949 -0.040476417 -0.15425313 -0.19430893 -222.45938 0 5900 -222.45938 -222.45938 -0.15767135 0.051180249 -0.16833274 -0.35586155 -222.45938 0 6000 -222.45938 -222.45938 0.0013807368 0.013328751 -0.0092751024 8.8562065e-05 -222.45938 0 6100 -222.45938 -222.45938 7.0520871e-06 1.1809504e-05 -3.9234294e-05 4.8581051e-05 -222.45938 0 6200 -222.45938 -222.45938 1.6922695e-07 9.0991059e-08 2.9943121e-07 1.1725858e-07 -222.45938 0 6202 -222.45938 -222.45938 1.230404e-06 1.9180084e-06 -4.3444889e-06 6.1176926e-06 -222.45938 0 Loop time of 5.99718 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 = -222.458851955 -222.459382457 -222.459382457 Force two-norm initial, final = 0.657996 1.72916e-08 Force max component initial, final = 0.449708 1.34868e-08 Final line search alpha, max atom move = 1 1.34868e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2383 | 5.2383 | 5.2383 | 0.0 | 87.35 Neigh | 0.17511 | 0.17511 | 0.17511 | 0.0 | 2.92 Comm | 0.11753 | 0.11753 | 0.11753 | 0.0 | 1.96 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.02 Other | | 0.4649 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 52 Dangerous builds = 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 : 6202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6202 -222.4178 -222.4178 42.409109 -194.70076 169.24926 152.67883 -222.4178 0 6300 -222.41861 -222.41861 0.68060965 0.80260952 0.74711856 0.49210088 -222.41861 0 6400 -222.41861 -222.41861 -0.19053169 0.11954965 -0.38038276 -0.31076196 -222.41861 0 6500 -222.41861 -222.41861 -0.10472775 0.39712085 -0.49423149 -0.21707263 -222.41861 0 6600 -222.41861 -222.41861 -0.011473171 -0.03629946 0.031672063 -0.029792116 -222.41861 0 6700 -222.41861 -222.41861 -0.00058185596 0.0019747576 0.0004371119 -0.0041574374 -222.41861 0 6800 -222.41861 -222.41861 -1.3840181e-05 7.4827742e-07 -2.9893684e-05 -1.2375136e-05 -222.41861 0 6889 -222.41861 -222.41861 -2.8260938e-05 -3.8240457e-05 -6.9618954e-05 2.3076597e-05 -222.41861 0 Loop time of 6.96569 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 = -222.41780163 -222.418610293 -222.418610293 Force two-norm initial, final = 0.666062 1.82597e-07 Force max component initial, final = 0.429284 1.53474e-07 Final line search alpha, max atom move = 1 1.53474e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1356 | 6.1356 | 6.1356 | 0.0 | 88.08 Neigh | 0.21038 | 0.21038 | 0.21038 | 0.0 | 3.02 Comm | 0.12966 | 0.12966 | 0.12966 | 0.0 | 1.86 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.021672 | 0.021672 | 0.021672 | 0.0 | 0.31 Other | | 0.4682 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6889 -222.37353 -222.37353 46.428202 -173.28998 147.32999 165.2446 -222.37353 0 6900 -222.37425 -222.37425 -11.657274 2.7192707 -20.958126 -16.732967 -222.37425 0 7000 -222.37441 -222.37441 0.0060194033 -0.42365137 -1.3464409 1.7881505 -222.37441 0 7100 -222.37441 -222.37441 -0.17292735 1.1833252 -1.7090371 0.0069297729 -222.37441 0 7200 -222.37442 -222.37442 -0.17225055 0.21258288 -0.57914561 -0.15018892 -222.37442 0 7300 -222.37442 -222.37442 0.32260907 0.6818057 -0.061678298 0.34769982 -222.37442 0 7400 -222.37442 -222.37442 -0.0060113873 -0.04648762 -0.011182474 0.039635932 -222.37442 0 7500 -222.37442 -222.37442 -0.00084815754 -0.00044491303 -0.001649496 -0.00045006356 -222.37442 0 7551 -222.37442 -222.37442 0.00054427173 0.00052055013 0.00039921876 0.00071304629 -222.37442 0 Loop time of 6.80406 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 = -222.373534209 -222.374415642 -222.374415642 Force two-norm initial, final = 0.626221 4.10003e-06 Force max component initial, final = 0.382114 1.57219e-06 Final line search alpha, max atom move = 1 1.57219e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8913 | 5.8913 | 5.8913 | 0.0 | 86.59 Neigh | 0.22122 | 0.22122 | 0.22122 | 0.0 | 3.25 Comm | 0.15036 | 0.15036 | 0.15036 | 0.0 | 2.21 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.02 Other | | 0.5397 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 7551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7551 -222.33401 -222.33401 96.610866 -79.976384 166.76968 203.03931 -222.33401 0 7600 -222.33501 -222.33501 1.1485434 1.7269308 0.46876748 1.2499319 -222.33501 0 7700 -222.33505 -222.33505 -0.061666454 0.65244891 0.031016586 -0.86846486 -222.33505 0 7800 -222.33506 -222.33506 -0.26705469 -0.0061072196 0.014398965 -0.80945581 -222.33506 0 7900 -222.33506 -222.33506 -0.080627028 -0.024491558 -0.17207287 -0.045316654 -222.33506 0 8000 -222.33506 -222.33506 0.026756146 0.037340699 0.037748112 0.0051796263 -222.33506 0 8100 -222.33506 -222.33506 5.5095046e-05 0.0013652611 -0.0012215018 2.1525809e-05 -222.33506 0 8200 -222.33506 -222.33506 1.94269e-05 6.8411357e-06 0.00010178216 -5.0342595e-05 -222.33506 0 8273 -222.33506 -222.33506 -1.9553664e-07 -1.626451e-07 -1.8515756e-07 -2.3880726e-07 -222.33506 0 Loop time of 7.31084 on 1 procs for 722 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.33400852 -222.335056099 -222.335056099 Force two-norm initial, final = 0.612777 1.16871e-09 Force max component initial, final = 0.447763 5.26655e-10 Final line search alpha, max atom move = 1 5.26655e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5648 | 6.5648 | 6.5648 | 0.0 | 89.80 Neigh | 0.21449 | 0.21449 | 0.21449 | 0.0 | 2.93 Comm | 0.1513 | 0.1513 | 0.1513 | 0.0 | 2.07 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.0014374 | 0.0014374 | 0.0014374 | 0.0 | 0.02 Other | | 0.3786 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 8273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8273 -222.304 -222.304 59.419674 -82.909309 100.83594 160.33239 -222.304 0 8300 -222.30456 -222.30456 -3.3902188 -1.6066907 -3.6358716 -4.928094 -222.30456 0 8400 -222.30465 -222.30465 -0.12103106 -2.7347144 -1.8692431 4.2408643 -222.30465 0 8500 -222.30466 -222.30466 -0.99078671 -0.40350722 -1.4824959 -1.086357 -222.30466 0 8600 -222.30466 -222.30466 -0.13174211 -0.09590923 -0.1858483 -0.1134688 -222.30466 0 8700 -222.30466 -222.30466 0.051645961 0.075080308 -0.24902922 0.32888679 -222.30466 0 8800 -222.30466 -222.30466 -0.0141319 -0.0077239651 -0.023393373 -0.011278364 -222.30466 0 8900 -222.30466 -222.30466 -0.00010468353 -7.3506823e-05 -0.0001347368 -0.00010580697 -222.30466 0 9000 -222.30466 -222.30466 -9.3370259e-07 -0.00015060513 0.00015553179 -7.7277654e-06 -222.30466 0 9100 -222.30466 -222.30466 1.7855381e-08 6.3655139e-09 5.0369687e-08 -3.1690574e-09 -222.30466 0 9200 -222.30466 -222.30466 9.152703e-09 1.0802784e-08 -2.0349299e-09 1.8690255e-08 -222.30466 0 9259 -222.30466 -222.30466 2.1933792e-10 4.0346274e-10 1.3672306e-10 1.1782796e-10 -222.30466 0 Loop time of 9.95631 on 1 procs for 986 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.303998734 -222.304655778 -222.304655778 Force two-norm initial, final = 0.461669 1.72668e-12 Force max component initial, final = 0.353663 8.90211e-13 Final line search alpha, max atom move = 1 8.90211e-13 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8974 | 8.8974 | 8.8974 | 0.0 | 89.36 Neigh | 0.27663 | 0.27663 | 0.27663 | 0.0 | 2.78 Comm | 0.21452 | 0.21452 | 0.21452 | 0.0 | 2.15 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0018783 | 0.0018783 | 0.0018783 | 0.0 | 0.02 Other | | 0.5656 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 9259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9259 -222.28451 -222.28451 20.850162 -69.690259 54.737113 77.503632 -222.28451 0 9300 -222.2847 -222.2847 3.2882501 2.667582 5.9186926 1.2784756 -222.2847 0 9400 -222.28471 -222.28471 0.034213912 0.060605319 0.15166403 -0.10962762 -222.28471 0 9500 -222.28471 -222.28471 0.031603927 0.056222536 0.013315489 0.025273757 -222.28471 0 9600 -222.28471 -222.28471 0.0045022877 -0.013071627 0.015099704 0.011478786 -222.28471 0 9700 -222.28471 -222.28471 0.0013729722 -0.0068153304 0.0060595705 0.0048746764 -222.28471 0 9800 -222.28471 -222.28471 -0.00050553274 0.007285282 0.0011530164 -0.0099548966 -222.28471 0 9900 -222.28471 -222.28471 1.9145822e-06 -0.00024768062 0.00016410864 8.9315727e-05 -222.28471 0 9954 -222.28471 -222.28471 0.00013795506 0.00042002542 0.00012945001 -0.00013561024 -222.28471 0 Loop time of 6.94971 on 1 procs for 695 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.284508393 -222.284706025 -222.284706025 Force two-norm initial, final = 0.263277 1.03879e-06 Force max component initial, final = 0.170983 9.26774e-07 Final line search alpha, max atom move = 1 9.26774e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.056 | 6.056 | 6.056 | 0.0 | 87.14 Neigh | 0.15886 | 0.15886 | 0.15886 | 0.0 | 2.29 Comm | 0.17815 | 0.17815 | 0.17815 | 0.0 | 2.56 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.00 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.02 Other | | 0.5551 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9954 -222.27645 -222.27645 -18.70404 -39.587727 -36.970766 20.446373 -222.27645 0 10000 -222.27648 -222.27648 1.4647844 6.3051256 1.2337083 -3.1444807 -222.27648 0 10100 -222.27648 -222.27648 -0.13554253 -0.18452478 0.20576479 -0.42786759 -222.27648 0 10200 -222.27648 -222.27648 -0.28543138 -0.47684852 -0.17447447 -0.20497114 -222.27648 0 10300 -222.27648 -222.27648 -0.10766716 0.26527487 -0.14613924 -0.44213711 -222.27648 0 10400 -222.27648 -222.27648 0.0032336099 -0.030204276 0.012893243 0.027011863 -222.27648 0 10500 -222.27648 -222.27648 0.0092824134 -0.014088353 0.034787709 0.0071478844 -222.27648 0 10600 -222.27648 -222.27648 0.00050855406 -0.00095556901 0.00063015401 0.0018510772 -222.27648 0 10671 -222.27648 -222.27648 -1.6120644e-06 -1.7564792e-05 5.4968106e-05 -4.2239507e-05 -222.27648 0 Loop time of 7.11299 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276447425 -222.27648 -222.27648 Force two-norm initial, final = 0.128487 5.83688e-07 Force max component initial, final = 0.0873402 1.36916e-07 Final line search alpha, max atom move = 1 1.36916e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3881 | 6.3881 | 6.3881 | 0.0 | 89.81 Neigh | 0.053384 | 0.053384 | 0.053384 | 0.0 | 0.75 Comm | 0.16179 | 0.16179 | 0.16179 | 0.0 | 2.27 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0014722 | 0.0014722 | 0.0014722 | 0.0 | 0.02 Other | | 0.5081 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 20 Dangerous builds = 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 : 10671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10671 -222.2816 -222.2816 8.6427864 20.281169 18.942167 -13.294978 -222.2816 0 10700 -222.2816 -222.2816 0.51452756 0.65520217 0.81797793 0.070402584 -222.2816 0 10800 -222.2816 -222.2816 0.50383861 0.4159079 0.85804489 0.23756305 -222.2816 0 10900 -222.2816 -222.2816 0.57518977 0.5386959 0.49022016 0.69665323 -222.2816 0 11000 -222.2816 -222.2816 0.17456378 0.05803501 -0.0071552199 0.47281156 -222.2816 0 11100 -222.2816 -222.2816 0.0059788894 0.076873308 -0.048655816 -0.010280823 -222.2816 0 11200 -222.2816 -222.2816 7.8485279e-05 2.9177293e-05 0.0002094833 -3.2047579e-06 -222.2816 0 11300 -222.2816 -222.2816 1.4270409e-06 -4.5192315e-06 5.3809736e-07 8.2622568e-06 -222.2816 0 11400 -222.2816 -222.2816 3.5056283e-06 2.7945368e-06 4.1293163e-06 3.5930318e-06 -222.2816 0 11408 -222.2816 -222.2816 6.773505e-08 1.2481277e-08 9.3892177e-07 -7.481979e-07 -222.2816 0 Loop time of 7.23925 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.281595082 -222.281603167 -222.281603167 Force two-norm initial, final = 0.0683758 2.85899e-09 Force max component initial, final = 0.0447447 2.07146e-09 Final line search alpha, max atom move = 1 2.07146e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5817 | 6.5817 | 6.5817 | 0.0 | 90.92 Neigh | 0.024189 | 0.024189 | 0.024189 | 0.0 | 0.33 Comm | 0.14124 | 0.14124 | 0.14124 | 0.0 | 1.95 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.017811 | 0.017811 | 0.017811 | 0.0 | 0.25 Other | | 0.4741 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 11408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11408 -222.29897 -222.29897 -17.691717 55.825453 -43.197726 -65.702877 -222.29897 0 11500 -222.29911 -222.29911 -2.2208353 -1.8848813 -3.4892066 -1.2884179 -222.29911 0 11600 -222.29911 -222.29911 1.0303251 0.37564312 0.79695795 1.9183741 -222.29911 0 11700 -222.29911 -222.29911 0.64073881 0.61681561 1.0634373 0.24196352 -222.29911 0 11800 -222.29911 -222.29911 -0.20945335 0.45938889 -0.26027568 -0.82747327 -222.29911 0 11900 -222.29911 -222.29911 0.013846529 -0.071566115 -0.17258577 0.28569147 -222.29911 0 12000 -222.29911 -222.29911 0.00013260805 0.00062724436 0.0021120013 -0.0023414215 -222.29911 0 12100 -222.29911 -222.29911 -0.00069720031 -0.0019931424 -0.00087642303 0.00077796454 -222.29911 0 12200 -222.29911 -222.29911 -1.5133476e-07 -2.1585468e-07 -9.0365642e-08 -1.4778398e-07 -222.29911 0 12278 -222.29911 -222.29911 1.298433e-08 2.0438349e-08 1.6677481e-08 1.8371587e-09 -222.29911 0 Loop time of 8.77042 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 = -222.298970573 -222.299110556 -222.299110556 Force two-norm initial, final = 0.21572 6.32271e-11 Force max component initial, final = 0.144958 4.50866e-11 Final line search alpha, max atom move = 1 4.50866e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7301 | 7.7301 | 7.7301 | 0.0 | 88.14 Neigh | 0.22384 | 0.22384 | 0.22384 | 0.0 | 2.55 Comm | 0.29234 | 0.29234 | 0.29234 | 0.0 | 3.33 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.022109 | 0.022109 | 0.022109 | 0.0 | 0.25 Other | | 0.5018 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 12278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12278 -222.32658 -222.32658 -27.821546 95.011141 -72.161583 -106.3142 -222.32658 0 12300 -222.3269 -222.3269 1.7708518 9.8525916 6.2507832 -10.790819 -222.3269 0 12400 -222.32694 -222.32694 -0.33050485 -0.29278268 -0.39577298 -0.30295887 -222.32694 0 12500 -222.32694 -222.32694 -0.044270654 -0.0020688129 0.10197298 -0.23271613 -222.32694 0 12600 -222.32694 -222.32694 -0.27927303 -0.29479943 -0.24496071 -0.29805894 -222.32694 0 12700 -222.32694 -222.32694 -0.0010818465 0.0033055339 -0.006473322 -7.775126e-05 -222.32694 0 12800 -222.32694 -222.32694 -0.00033197008 -0.00056892528 0.00032930773 -0.00075629269 -222.32694 0 12900 -222.32694 -222.32694 -1.3338295e-05 -3.0375866e-05 -3.5477507e-05 2.5838487e-05 -222.32694 0 13000 -222.32694 -222.32694 1.0324423e-06 5.2354759e-07 1.613575e-06 9.6020433e-07 -222.32694 0 13100 -222.32694 -222.32694 -3.1271424e-09 1.4629786e-08 -1.1930477e-08 -1.2080736e-08 -222.32694 0 13161 -222.32694 -222.32694 1.9868991e-09 1.4764714e-09 -4.1218572e-10 4.8964117e-09 -222.32694 0 Loop time of 8.88537 on 1 procs for 883 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.326578305 -222.326944932 -222.326944932 Force two-norm initial, final = 0.357193 1.17227e-11 Force max component initial, final = 0.234547 1.08028e-11 Final line search alpha, max atom move = 1 1.08028e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.918 | 7.918 | 7.918 | 0.0 | 89.11 Neigh | 0.21863 | 0.21863 | 0.21863 | 0.0 | 2.46 Comm | 0.15388 | 0.15388 | 0.15388 | 0.0 | 1.73 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0017173 | 0.0017173 | 0.0017173 | 0.0 | 0.02 Other | | 0.5929 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13161 -222.36254 -222.36254 -22.260306 119.20431 -84.138626 -101.8466 -222.36254 0 13200 -222.36301 -222.36301 -11.071124 -5.0223029 -9.6333979 -18.55767 -222.36301 0 13300 -222.36303 -222.36303 0.36319097 1.0244155 0.6364925 -0.57133505 -222.36303 0 13400 -222.36303 -222.36303 -0.13760833 -0.40404042 0.31609227 -0.32487685 -222.36303 0 13500 -222.36303 -222.36303 0.10927077 0.40567574 -0.31190198 0.23403856 -222.36303 0 13600 -222.36303 -222.36303 0.047742457 0.10370251 -0.053808149 0.093333005 -222.36303 0 13700 -222.36303 -222.36303 0.018840583 -0.015289427 0.017473988 0.054337188 -222.36303 0 13800 -222.36303 -222.36303 0.0053561036 0.022471857 -0.018298207 0.011894661 -222.36303 0 13900 -222.36303 -222.36303 0.0015397987 0.013225119 -0.016634928 0.0080292049 -222.36303 0 13957 -222.36303 -222.36303 0.0011176906 -0.010313745 -0.0024106538 0.016077471 -222.36303 0 Loop time of 7.96975 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.362536872 -222.363034074 -222.363034074 Force two-norm initial, final = 0.399021 4.27808e-05 Force max component initial, final = 0.262966 3.54692e-05 Final line search alpha, max atom move = 1 3.54692e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9601 | 6.9601 | 6.9601 | 0.0 | 87.33 Neigh | 0.20194 | 0.20194 | 0.20194 | 0.0 | 2.53 Comm | 0.17054 | 0.17054 | 0.17054 | 0.0 | 2.14 Output | 0.020623 | 0.020623 | 0.020623 | 0.0 | 0.26 Modify | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 0.02 Other | | 0.615 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 13957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13957 -222.40401 -222.40401 -27.930707 147.6972 -113.11041 -118.37891 -222.40401 0 14000 -222.40464 -222.40464 0.49073041 -0.88201195 -3.0611494 5.4153526 -222.40464 0 14100 -222.40467 -222.40467 -0.093984996 -0.047533441 -0.052099499 -0.18232205 -222.40467 0 14200 -222.40467 -222.40467 0.013494509 0.14811344 -0.074638836 -0.032991079 -222.40467 0 14300 -222.40467 -222.40467 0.017783527 0.011503926 0.035199458 0.0066471976 -222.40467 0 14400 -222.40467 -222.40467 0.00029604943 -0.0022621353 0.001099939 0.0020503446 -222.40467 0 14500 -222.40467 -222.40467 2.7812642e-06 1.5230236e-07 3.4495471e-06 4.7419432e-06 -222.40467 0 14600 -222.40467 -222.40467 4.0220836e-08 3.2758312e-08 4.9145157e-08 3.8759041e-08 -222.40467 0 14620 -222.40467 -222.40467 1.5542225e-08 5.5315226e-08 9.5359798e-08 -1.0404835e-07 -222.40467 0 Loop time of 6.83833 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 = -222.404005776 -222.404672862 -222.404672862 Force two-norm initial, final = 0.493041 3.3573e-10 Force max component initial, final = 0.325802 2.29534e-10 Final line search alpha, max atom move = 1 2.29534e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8789 | 5.8789 | 5.8789 | 0.0 | 85.97 Neigh | 0.34095 | 0.34095 | 0.34095 | 0.0 | 4.99 Comm | 0.22476 | 0.22476 | 0.22476 | 0.0 | 3.29 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.02 Other | | 0.3922 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 14620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14620 -222.44465 -222.44465 -26.725625 202.4891 -153.4616 -129.20437 -222.44465 0 14700 -222.44542 -222.44542 2.3857278 2.2004223 3.2615181 1.6952432 -222.44542 0 14800 -222.44543 -222.44543 0.95418966 -0.3093631 0.34221448 2.8297176 -222.44543 0 14900 -222.44543 -222.44543 -0.80955113 -1.2875452 -0.51689051 -0.62421765 -222.44543 0 15000 -222.44543 -222.44543 -0.32150651 -0.63062234 -0.45466371 0.12076653 -222.44543 0 15100 -222.44543 -222.44543 -0.0051592698 -0.0049453951 -0.0073159147 -0.0032164996 -222.44543 0 15200 -222.44543 -222.44543 -0.026723732 0.021397999 -0.066931189 -0.034638007 -222.44543 0 15218 -222.44543 -222.44543 -0.0040689747 -0.0012093942 -0.0049288448 -0.0060686852 -222.44543 0 Loop time of 6.31572 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 = -222.444646397 -222.445428337 -222.445428337 Force two-norm initial, final = 0.633556 2.29954e-05 Force max component initial, final = 0.446635 1.33869e-05 Final line search alpha, max atom move = 1 1.33869e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3505 | 5.3505 | 5.3505 | 0.0 | 84.72 Neigh | 0.32697 | 0.32697 | 0.32697 | 0.0 | 5.18 Comm | 0.19951 | 0.19951 | 0.19951 | 0.0 | 3.16 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.021561 | 0.021561 | 0.021561 | 0.0 | 0.34 Other | | 0.417 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15218 -222.47802 -222.47802 -19.097141 214.74611 -170.93951 -101.09801 -222.47802 0 15300 -222.47856 -222.47856 -0.13110761 -1.2287411 -1.86821 2.7036283 -222.47856 0 15400 -222.47856 -222.47856 -0.3448264 -1.4281402 0.10967312 0.28398783 -222.47856 0 15500 -222.47856 -222.47856 0.48179847 0.17983765 0.45034497 0.8152128 -222.47856 0 15600 -222.47856 -222.47856 0.17786273 0.29249544 0.12314565 0.11794712 -222.47856 0 15673 -222.47856 -222.47856 -0.0050517178 -0.0040505982 -0.00011471498 -0.01098984 -222.47856 0 Loop time of 4.68282 on 1 procs for 455 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.478015366 -222.478561961 -222.478561961 Force two-norm initial, final = 0.648223 3.73979e-05 Force max component initial, final = 0.473624 2.42401e-05 Final line search alpha, max atom move = 1 2.42401e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1161 | 4.1161 | 4.1161 | 0.0 | 87.90 Neigh | 0.14528 | 0.14528 | 0.14528 | 0.0 | 3.10 Comm | 0.16628 | 0.16628 | 0.16628 | 0.0 | 3.55 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.02 Other | | 0.2542 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 15673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15673 -222.49614 -222.49614 -3.9443101 214.53668 -181.53198 -44.837631 -222.49614 0 15700 -222.49639 -222.49639 -2.5130785 -2.2838785 -4.2638941 -0.99146298 -222.49639 0 15800 -222.49639 -222.49639 -0.10558756 -0.53786344 0.53982059 -0.31871983 -222.49639 0 15900 -222.4964 -222.4964 -2.9059907 -2.4132782 -3.8248213 -2.4798725 -222.4964 0 16000 -222.4964 -222.4964 -0.013237147 0.069072845 -0.067702327 -0.041081959 -222.4964 0 16100 -222.4964 -222.4964 0.021051794 0.036460714 0.0059699428 0.020724724 -222.4964 0 16200 -222.4964 -222.4964 0.0028026569 0.0020205166 0.0057754089 0.00061204521 -222.4964 0 16300 -222.4964 -222.4964 0.0016887435 0.0031513692 0.00077872352 0.0011361378 -222.4964 0 16400 -222.4964 -222.4964 -5.6232358e-05 -5.5139066e-05 -5.6523331e-05 -5.7034676e-05 -222.4964 0 16500 -222.4964 -222.4964 8.9524202e-10 -1.3674336e-08 7.1225314e-10 1.5647809e-08 -222.4964 0 16600 -222.4964 -222.4964 5.0563109e-10 1.637688e-09 1.0955382e-09 -1.2163329e-09 -222.4964 0 16619 -222.4964 -222.4964 2.0452217e-08 2.0257064e-08 1.9186125e-08 2.1913463e-08 -222.4964 0 Loop time of 9.33758 on 1 procs for 946 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.496141155 -222.496396774 -222.496396774 Force two-norm initial, final = 0.62852 7.83675e-11 Force max component initial, final = 0.47314 4.83304e-11 Final line search alpha, max atom move = 1 4.83304e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3335 | 8.3335 | 8.3335 | 0.0 | 89.25 Neigh | 0.050998 | 0.050998 | 0.050998 | 0.0 | 0.55 Comm | 0.26794 | 0.26794 | 0.26794 | 0.0 | 2.87 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.018182 | 0.018182 | 0.018182 | 0.0 | 0.19 Other | | 0.6666 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 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 : 16619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16619 -222.49095 -222.49095 5.4562897 180.3158 -184.15529 20.208354 -222.49095 0 16700 -222.49111 -222.49111 1.2735385 2.1412958 1.3189441 0.36037573 -222.49111 0 16800 -222.49111 -222.49111 0.083308427 0.085838261 0.09163019 0.07245683 -222.49111 0 16900 -222.49111 -222.49111 0.050377954 -0.034871659 0.10059399 0.085411529 -222.49111 0 17000 -222.49111 -222.49111 0.0045197794 0.019000886 -0.0034707326 -0.0019708151 -222.49111 0 17100 -222.49111 -222.49111 0.00021028469 -0.00013674086 -0.0031253264 0.0038929213 -222.49111 0 17200 -222.49111 -222.49111 4.1414546e-05 0.00049351708 -0.00023599059 -0.00013328286 -222.49111 0 17300 -222.49111 -222.49111 1.4840651e-06 7.5587298e-06 -5.7900024e-07 -2.5275342e-06 -222.49111 0 17310 -222.49111 -222.49111 2.0728833e-06 8.1148279e-07 2.1337076e-06 3.2734596e-06 -222.49111 0 Loop time of 6.8439 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 = -222.490945579 -222.491114703 -222.491114703 Force two-norm initial, final = 0.570449 1.41374e-08 Force max component initial, final = 0.406132 7.21914e-09 Final line search alpha, max atom move = 1 7.21914e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.245 | 6.245 | 6.245 | 0.0 | 91.25 Neigh | 0.086139 | 0.086139 | 0.086139 | 0.0 | 1.26 Comm | 0.12802 | 0.12802 | 0.12802 | 0.0 | 1.87 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.02 Other | | 0.3832 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 17310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17310 -222.45723 -222.45723 19.937786 131.62166 -178.4424 106.63409 -222.45723 0 17400 -222.45774 -222.45774 0.76944216 -8.1663375 3.7627114 6.7119526 -222.45774 0 17500 -222.45775 -222.45775 -0.040517804 -0.011221069 -0.17640911 0.066076766 -222.45775 0 17600 -222.45775 -222.45775 0.18930066 0.051686924 0.54006412 -0.023849065 -222.45775 0 17700 -222.45775 -222.45775 -0.071187615 -0.08324439 -0.051155599 -0.079162855 -222.45775 0 17800 -222.45775 -222.45775 0.00085327436 0.0013553095 0.00013016187 0.0010743517 -222.45775 0 17900 -222.45775 -222.45775 4.3752173e-07 -1.0989004e-06 -3.2354771e-06 5.6469427e-06 -222.45775 0 17934 -222.45775 -222.45775 4.0790401e-06 1.2144588e-06 5.697209e-06 5.3254525e-06 -222.45775 0 Loop time of 6.25349 on 1 procs for 624 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.457225103 -222.457746037 -222.457746037 Force two-norm initial, final = 0.546817 1.75097e-08 Force max component initial, final = 0.393538 1.25691e-08 Final line search alpha, max atom move = 1 1.25691e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3327 | 5.3327 | 5.3327 | 0.0 | 85.28 Neigh | 0.22598 | 0.22598 | 0.22598 | 0.0 | 3.61 Comm | 0.18808 | 0.18808 | 0.18808 | 0.0 | 3.01 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.02 Other | | 0.5053 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 17934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17934 -222.39291 -222.39291 50.563301 91.6279 -164.876 224.93801 -222.39291 0 18000 -222.39463 -222.39463 -6.5429651 -8.312933 -8.9481623 -2.3678 -222.39463 0 18100 -222.39466 -222.39466 -0.83696632 0.6708407 -1.0649924 -2.1167473 -222.39466 0 18200 -222.39467 -222.39467 0.46266181 -0.10681272 1.4240449 0.070753249 -222.39467 0 18300 -222.39467 -222.39467 -0.028983707 -0.074144025 -0.015840711 0.0030336147 -222.39467 0 18400 -222.39467 -222.39467 -0.059143126 -0.069708671 -0.06948968 -0.038231027 -222.39467 0 18500 -222.39467 -222.39467 -0.062515638 -0.024816315 -0.11140843 -0.051322175 -222.39467 0 18600 -222.39467 -222.39467 -0.040358406 -0.025646908 -0.044163249 -0.051265062 -222.39467 0 18700 -222.39467 -222.39467 4.1730639e-05 0.0030511287 -0.0013046958 -0.0016212409 -222.39467 0 18800 -222.39467 -222.39467 -9.4503995e-08 2.2084981e-07 -2.9208594e-07 -2.1227585e-07 -222.39467 0 18815 -222.39467 -222.39467 -7.6739324e-06 -1.1435748e-05 -9.8210248e-06 -1.7650246e-06 -222.39467 0 Loop time of 9.05631 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.392909003 -222.394667302 -222.394667302 Force two-norm initial, final = 0.660684 3.35082e-08 Force max component initial, final = 0.496103 2.52216e-08 Final line search alpha, max atom move = 1 2.52216e-08 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7822 | 7.7822 | 7.7822 | 0.0 | 85.93 Neigh | 0.42068 | 0.42068 | 0.42068 | 0.0 | 4.65 Comm | 0.21724 | 0.21724 | 0.21724 | 0.0 | 2.40 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.0017173 | 0.0017173 | 0.0017173 | 0.0 | 0.02 Other | | 0.6342 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 18815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18815 -222.30209 -222.30209 77.758251 84.395465 -175.66557 324.54486 -222.30209 0 18900 -222.30583 -222.30583 -5.2342664 -4.3337137 -12.540639 1.1715535 -222.30583 0 19000 -222.30588 -222.30588 -0.87621186 -1.1152606 -0.84294255 -0.6704324 -222.30588 0 19100 -222.30589 -222.30589 0.76627306 0.76510049 0.91572429 0.61799441 -222.30589 0 19200 -222.30589 -222.30589 -0.47523082 -0.35393911 -0.64789244 -0.42386091 -222.30589 0 19300 -222.30589 -222.30589 -0.57136344 -0.71503467 -0.47823469 -0.52082098 -222.30589 0 19400 -222.30589 -222.30589 -0.18771729 -0.092317752 -0.25187417 -0.21895995 -222.30589 0 19500 -222.30589 -222.30589 -0.13051113 -0.07328813 -0.15852588 -0.1597194 -222.30589 0 19600 -222.30589 -222.30589 -0.00022054942 0.0017080485 -0.00074083783 -0.0016288589 -222.30589 0 19682 -222.30589 -222.30589 -0.00027254732 -0.00048860853 -9.7288678e-06 -0.00031930456 -222.30589 0 Loop time of 8.79799 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.302086469 -222.3058866 -222.3058866 Force two-norm initial, final = 0.856708 1.33876e-06 Force max component initial, final = 0.715872 1.07795e-06 Final line search alpha, max atom move = 1 1.07795e-06 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5872 | 7.5872 | 7.5872 | 0.0 | 86.24 Neigh | 0.29125 | 0.29125 | 0.29125 | 0.0 | 3.31 Comm | 0.28008 | 0.28008 | 0.28008 | 0.0 | 3.18 Output | 0.020642 | 0.020642 | 0.020642 | 0.0 | 0.23 Modify | 0.017936 | 0.017936 | 0.017936 | 0.0 | 0.20 Other | | 0.6009 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19682 -222.19118 -222.19118 79.417026 -19.396543 -156.50402 414.15164 -222.19118 0 19700 -222.19579 -222.19579 -106.80729 -222.48109 -54.854526 -43.086259 -222.19579 0 19800 -222.19645 -222.19645 -0.037003427 -7.7160708 15.9883 -8.3832395 -222.19645 0 19900 -222.19649 -222.19649 -1.2988746 0.79000464 -0.56932819 -4.1173003 -222.19649 0 20000 -222.19649 -222.19649 -0.10474412 0.13566469 -0.48923608 0.039339035 -222.19649 0 20100 -222.1965 -222.1965 -0.23775751 -0.1611946 -0.29647448 -0.25560347 -222.1965 0 20200 -222.1965 -222.1965 0.073023781 -0.038404935 -0.066818974 0.32429525 -222.1965 0 20300 -222.1965 -222.1965 0.12963055 0.18848563 0.15407228 0.046333728 -222.1965 0 20400 -222.1965 -222.1965 -0.010012253 -0.013803994 -0.032705604 0.016472838 -222.1965 0 20500 -222.1965 -222.1965 0.0011667267 0.0027695305 0.00068511302 4.553661e-05 -222.1965 0 20600 -222.1965 -222.1965 5.4429701e-05 0.00012005873 -0.00021038772 0.00025361809 -222.1965 0 20700 -222.1965 -222.1965 6.1386036e-07 -1.2294277e-05 -1.0404284e-06 1.5176286e-05 -222.1965 0 20793 -222.1965 -222.1965 6.632065e-09 1.1585016e-07 -7.4261626e-08 -2.1692339e-08 -222.1965 0 Loop time of 11.5238 on 1 procs for 1111 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.191177101 -222.196495397 -222.196495397 Force two-norm initial, final = 1.00617 8.54844e-10 Force max component initial, final = 0.913771 2.55704e-10 Final line search alpha, max atom move = 1 2.55704e-10 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.067 | 10.067 | 10.067 | 0.0 | 87.36 Neigh | 0.55176 | 0.55176 | 0.55176 | 0.0 | 4.79 Comm | 0.14702 | 0.14702 | 0.14702 | 0.0 | 1.28 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0021784 | 0.0021784 | 0.0021784 | 0.0 | 0.02 Other | | 0.7556 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 20793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20793 -222.06559 -222.06559 76.336948 -51.000527 -167.12646 447.13783 -222.06559 0 20800 -222.07023 -222.07023 -22.738303 -1.0832952 -41.805306 -25.326307 -222.07023 0 20900 -222.07238 -222.07238 -0.89188188 -0.25487714 3.8189737 -6.2397422 -222.07238 0 21000 -222.07239 -222.07239 0.159694 -0.92463376 0.9820631 0.42165267 -222.07239 0 21100 -222.07239 -222.07239 -0.023005778 0.3123041 -0.20561361 -0.17570783 -222.07239 0 21200 -222.07239 -222.07239 0.056535547 0.11403563 0.080135705 -0.024564699 -222.07239 0 21300 -222.07239 -222.07239 0.1034045 -0.054353581 0.22450772 0.14005936 -222.07239 0 21400 -222.07239 -222.07239 0.057205172 0.10038803 0.034635634 0.036591854 -222.07239 0 21500 -222.07239 -222.07239 -0.00065057187 -0.021043148 -0.01230857 0.031400003 -222.07239 0 21546 -222.07239 -222.07239 -0.00067794994 0.0041786088 -0.00080218683 -0.0054102718 -222.07239 0 Loop time of 7.64465 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.065594989 -222.072389016 -222.072389016 Force two-norm initial, final = 1.09299 1.52341e-05 Force max component initial, final = 0.986818 1.19374e-05 Final line search alpha, max atom move = 1 1.19374e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7161 | 6.7161 | 6.7161 | 0.0 | 87.85 Neigh | 0.18671 | 0.18671 | 0.18671 | 0.0 | 2.44 Comm | 0.14951 | 0.14951 | 0.14951 | 0.0 | 1.96 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.038154 | 0.038154 | 0.038154 | 0.0 | 0.50 Other | | 0.554 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21546 -221.93323 -221.93323 113.8306 -77.865665 -112.13874 531.4962 -221.93323 0 21600 -221.9412 -221.9412 -2.0865794 -2.4743528 -1.0967675 -2.688618 -221.9412 0 21700 -221.94141 -221.94141 0.82831707 1.2933683 1.3107593 -0.11917639 -221.94141 0 21800 -221.94141 -221.94141 -0.3951017 -0.71770429 -0.39294096 -0.074659864 -221.94141 0 21900 -221.94141 -221.94141 -0.018893103 -0.021615418 -0.015891068 -0.019172822 -221.94141 0 22000 -221.94141 -221.94141 0.00049807318 0.0009709206 -0.0017059816 0.0022292806 -221.94141 0 22100 -221.94141 -221.94141 0.0005339232 0.00049281202 0.00046331412 0.00064564345 -221.94141 0 22200 -221.94141 -221.94141 1.3404509e-05 8.043791e-05 9.3311351e-05 -0.00013353573 -221.94141 0 22216 -221.94141 -221.94141 1.925336e-06 -2.2636452e-05 1.913393e-05 9.2785299e-06 -221.94141 0 Loop time of 6.97718 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 = -221.93323176 -221.941408917 -221.941408917 Force two-norm initial, final = 1.24632 7.02953e-08 Force max component initial, final = 1.17332 5.00003e-08 Final line search alpha, max atom move = 1 5.00003e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9791 | 5.9791 | 5.9791 | 0.0 | 85.69 Neigh | 0.39425 | 0.39425 | 0.39425 | 0.0 | 5.65 Comm | 0.14026 | 0.14026 | 0.14026 | 0.0 | 2.01 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.02 Other | | 0.4621 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 116 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 : 22216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22216 -221.80245 -221.80245 115.64299 -100.5596 -93.218955 540.70752 -221.80245 0 22300 -221.81042 -221.81042 -3.6295387 3.5886354 -7.810421 -6.6668304 -221.81042 0 22400 -221.81057 -221.81057 1.0424062 1.6365697 -2.6947555 4.1854044 -221.81057 0 22500 -221.81059 -221.81059 -0.32584099 -0.33262711 -0.29594607 -0.34894979 -221.81059 0 22600 -221.81059 -221.81059 -0.040693782 -0.022284574 -0.050785465 -0.049011307 -221.81059 0 22700 -221.81059 -221.81059 -0.00091381994 -0.0012028109 -0.0028983978 0.0013597489 -221.81059 0 22800 -221.81059 -221.81059 -0.0061132717 -0.00054654202 -0.0019766262 -0.015816647 -221.81059 0 22900 -221.81059 -221.81059 -0.0001613889 -0.00020281815 -0.00018265704 -9.8691517e-05 -221.81059 0 23000 -221.81059 -221.81059 -1.6590584e-09 2.3311689e-09 4.9734737e-09 -1.2281818e-08 -221.81059 0 23012 -221.81059 -221.81059 2.6423375e-08 9.1904369e-08 7.3379132e-08 -8.6013376e-08 -221.81059 0 Loop time of 8.50797 on 1 procs for 796 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.802450374 -221.810586221 -221.810586221 Force two-norm initial, final = 1.26642 3.22368e-10 Force max component initial, final = 1.19411 2.03087e-10 Final line search alpha, max atom move = 1 2.03087e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9663 | 6.9663 | 6.9663 | 0.0 | 81.88 Neigh | 0.61342 | 0.61342 | 0.61342 | 0.0 | 7.21 Comm | 0.38789 | 0.38789 | 0.38789 | 0.0 | 4.56 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0015626 | 0.0015626 | 0.0015626 | 0.0 | 0.02 Other | | 0.5385 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 180 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 : 23012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23012 -221.67808 -221.67808 110.99931 -112.32277 -77.651928 522.97263 -221.67808 0 23100 -221.68536 -221.68536 -19.073739 -13.506553 -27.853934 -15.860729 -221.68536 0 23200 -221.68551 -221.68551 0.1281351 0.21643611 0.16610719 0.0018620021 -221.68551 0 23300 -221.68551 -221.68551 -0.10473382 -0.24632077 -0.11852178 0.050641075 -221.68551 0 23400 -221.68551 -221.68551 0.001309236 0.068752096 0.078549487 -0.14337387 -221.68551 0 23500 -221.68551 -221.68551 -0.11278332 -0.18518745 0.01186853 -0.16503105 -221.68551 0 23600 -221.68551 -221.68551 -0.0092152585 -0.015772579 0.015558083 -0.027431279 -221.68551 0 23700 -221.68551 -221.68551 0.0049991293 -0.035221566 0.03694112 0.013277834 -221.68551 0 23800 -221.68551 -221.68551 0.00018752994 -9.5328908e-05 0.00059416206 6.375668e-05 -221.68551 0 23857 -221.68551 -221.68551 4.547125e-06 2.4848731e-05 -1.3360989e-05 2.1536332e-06 -221.68551 0 Loop time of 8.67626 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 = -221.678078652 -221.685513839 -221.685513839 Force two-norm initial, final = 1.22671 6.78992e-08 Force max component initial, final = 1.15542 5.49317e-08 Final line search alpha, max atom move = 1 5.49317e-08 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4827 | 7.4827 | 7.4827 | 0.0 | 86.24 Neigh | 0.48047 | 0.48047 | 0.48047 | 0.0 | 5.54 Comm | 0.13441 | 0.13441 | 0.13441 | 0.0 | 1.55 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.0016103 | 0.0016103 | 0.0016103 | 0.0 | 0.02 Other | | 0.5769 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 111 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 : 23857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23857 -221.56395 -221.56395 101.40395 -114.40611 -65.284436 483.90241 -221.56395 0 23900 -221.56983 -221.56983 2.1434208 -1.3056393 1.5873135 6.1485882 -221.56983 0 24000 -221.57024 -221.57024 -3.7533391 -13.530737 -1.3481838 3.6189035 -221.57024 0 24100 -221.57025 -221.57025 -0.58427331 -0.50529102 -0.95858133 -0.28894758 -221.57025 0 24200 -221.57025 -221.57025 0.11444904 -0.55453652 -0.053795513 0.95167916 -221.57025 0 24300 -221.57025 -221.57025 -0.0046681586 -0.01517988 0.018289086 -0.017113682 -221.57025 0 24357 -221.57025 -221.57025 0.00025581213 -0.00051610812 0.0024737626 -0.0011902181 -221.57025 0 Loop time of 5.28797 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.563953981 -221.570249201 -221.570249201 Force two-norm initial, final = 1.138 8.09057e-06 Force max component initial, final = 1.06953 5.46938e-06 Final line search alpha, max atom move = 1 5.46938e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4275 | 4.4275 | 4.4275 | 0.0 | 83.73 Neigh | 0.37244 | 0.37244 | 0.37244 | 0.0 | 7.04 Comm | 0.081279 | 0.081279 | 0.081279 | 0.0 | 1.54 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.02 Other | | 0.4057 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 24357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24357 -221.46259 -221.46259 88.261871 -108.59692 -55.683302 429.06583 -221.46259 0 24400 -221.46727 -221.46727 -3.9716424 -7.6601956 -8.7172627 4.4625312 -221.46727 0 24500 -221.46752 -221.46752 -0.31417332 -0.45961852 4.8863691 -5.3692706 -221.46752 0 24600 -221.46753 -221.46753 -0.46223478 -0.85947968 0.17641156 -0.70363621 -221.46753 0 24700 -221.46753 -221.46753 -0.25252745 -0.74340424 0.41831938 -0.43249749 -221.46753 0 24800 -221.46753 -221.46753 -0.024620143 0.065751443 -0.022440297 -0.11717158 -221.46753 0 24900 -221.46753 -221.46753 -0.0074460012 -0.017998041 -0.010104032 0.0057640695 -221.46753 0 25000 -221.46753 -221.46753 -0.01606856 -0.019398243 -0.01107708 -0.017730357 -221.46753 0 25100 -221.46753 -221.46753 1.7445945e-05 -0.00011661681 0.00014769842 2.1256225e-05 -221.46753 0 25200 -221.46753 -221.46753 1.1174661e-07 6.5002324e-06 -7.4944618e-06 1.3294692e-06 -221.46753 0 25241 -221.46753 -221.46753 -2.6752293e-07 -6.7875465e-08 -4.7957826e-07 -2.5511508e-07 -221.46753 0 Loop time of 9.07483 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.462591794 -221.46753099 -221.46753099 Force two-norm initial, final = 1.01224 1.32339e-09 Force max component initial, final = 0.948706 1.06071e-09 Final line search alpha, max atom move = 1 1.06071e-09 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8359 | 7.8359 | 7.8359 | 0.0 | 86.35 Neigh | 0.40891 | 0.40891 | 0.40891 | 0.0 | 4.51 Comm | 0.22949 | 0.22949 | 0.22949 | 0.0 | 2.53 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.022065 | 0.022065 | 0.022065 | 0.0 | 0.24 Other | | 0.5782 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 106 Dangerous builds = 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 : 25241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25241 -221.37663 -221.37663 43.884385 -154.12163 -64.273081 350.04787 -221.37663 0 25300 -221.37981 -221.37981 2.1066901 2.0228556 2.4191969 1.8780177 -221.37981 0 25400 -221.37994 -221.37994 -0.1322373 -0.44865827 0.4681919 -0.41624552 -221.37994 0 25500 -221.37994 -221.37994 -1.3446661 -2.0095929 -2.0848534 0.060448074 -221.37994 0 25600 -221.37994 -221.37994 -0.16199169 -0.17852891 -0.050056017 -0.25739015 -221.37994 0 25700 -221.37994 -221.37994 0.0071954573 0.018604484 0.013096788 -0.010114899 -221.37994 0 25800 -221.37994 -221.37994 -0.025916776 -0.0082886046 -0.031633891 -0.037827834 -221.37994 0 25900 -221.37994 -221.37994 0.0038591998 0.0052020331 -0.0016246383 0.0080002047 -221.37994 0 26000 -221.37994 -221.37994 4.1857937e-06 -3.0741402e-05 3.4211712e-05 9.0870715e-06 -221.37994 0 26100 -221.37994 -221.37994 -1.5691508e-08 -6.9275403e-09 -2.3988966e-08 -1.6158018e-08 -221.37994 0 26200 -221.37994 -221.37994 -4.9753541e-09 7.2983294e-10 -5.8415379e-09 -9.8143573e-09 -221.37994 0 26213 -221.37994 -221.37994 1.416056e-09 2.0802711e-09 2.4973389e-09 -3.2944189e-10 -221.37994 0 Loop time of 9.9916 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.376625419 -221.379938835 -221.379938835 Force two-norm initial, final = 0.877902 7.88187e-12 Force max component initial, final = 0.774271 5.52491e-12 Final line search alpha, max atom move = 1 5.52491e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7627 | 8.7627 | 8.7627 | 0.0 | 87.70 Neigh | 0.37276 | 0.37276 | 0.37276 | 0.0 | 3.73 Comm | 0.32285 | 0.32285 | 0.32285 | 0.0 | 3.23 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0019705 | 0.0019705 | 0.0019705 | 0.0 | 0.02 Other | | 0.531 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 26213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26213 -221.30679 -221.30679 52.678532 -86.279712 -45.011221 289.32653 -221.30679 0 26300 -221.30899 -221.30899 -1.8434204 -0.39348891 -3.8179385 -1.3188339 -221.30899 0 26400 -221.30902 -221.30902 -0.24181732 -0.44254949 -0.37258636 0.089683878 -221.30902 0 26500 -221.30902 -221.30902 0.087451932 0.24756341 0.16161482 -0.14682243 -221.30902 0 26600 -221.30902 -221.30902 -0.021918405 -0.018050791 -0.13218532 0.084480894 -221.30902 0 26700 -221.30902 -221.30902 -0.011512935 0.032878852 -0.054125393 -0.013292264 -221.30902 0 26800 -221.30902 -221.30902 -0.00094762292 -0.00099820048 -0.00061821746 -0.0012264508 -221.30902 0 26881 -221.30902 -221.30902 4.4629504e-06 7.4151849e-06 9.9153005e-07 4.9821363e-06 -221.30902 0 Loop time of 6.9037 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.306794958 -221.30901946 -221.30901946 Force two-norm initial, final = 0.693023 1.01783e-07 Force max component initial, final = 0.640123 2.27821e-08 Final line search alpha, max atom move = 1 2.27821e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9177 | 5.9177 | 5.9177 | 0.0 | 85.72 Neigh | 0.30628 | 0.30628 | 0.30628 | 0.0 | 4.44 Comm | 0.19579 | 0.19579 | 0.19579 | 0.0 | 2.84 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.02 Other | | 0.4824 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 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 : 26881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26881 -221.25278 -221.25278 62.156673 -64.934916 -7.416008 258.82094 -221.25278 0 26900 -221.25409 -221.25409 28.245259 35.617804 -16.152856 65.27083 -221.25409 0 27000 -221.25432 -221.25432 -0.92628349 -1.2707799 -1.0268803 -0.48119035 -221.25432 0 27100 -221.25432 -221.25432 -0.13675275 -0.13067437 0.12274955 -0.40233341 -221.25432 0 27200 -221.25432 -221.25432 0.0033511071 0.0030702418 -0.0020935448 0.0090766242 -221.25432 0 27300 -221.25432 -221.25432 -0.018137095 0.019515949 -0.046460322 -0.027466911 -221.25432 0 27400 -221.25432 -221.25432 9.3340915e-05 -0.0011604479 0.001714585 -0.00027411429 -221.25432 0 27500 -221.25432 -221.25432 -5.960076e-07 9.7680288e-07 -3.692357e-05 3.4158744e-05 -221.25432 0 27600 -221.25432 -221.25432 1.0024033e-09 1.4058773e-08 -1.043408e-08 -6.1748259e-10 -221.25432 0 27680 -221.25432 -221.25432 9.0620047e-08 1.0665729e-07 1.0734943e-07 5.7853423e-08 -221.25432 0 Loop time of 8.16692 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.252779641 -221.254323955 -221.254323955 Force two-norm initial, final = 0.603533 3.59282e-10 Force max component initial, final = 0.572742 2.37592e-10 Final line search alpha, max atom move = 1 2.37592e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2282 | 7.2282 | 7.2282 | 0.0 | 88.51 Neigh | 0.29096 | 0.29096 | 0.29096 | 0.0 | 3.56 Comm | 0.16771 | 0.16771 | 0.16771 | 0.0 | 2.05 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0015309 | 0.0015309 | 0.0015309 | 0.0 | 0.02 Other | | 0.4783 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 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 : 27680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27680 -221.21528 -221.21528 43.595066 -44.529023 -4.0580885 179.37231 -221.21528 0 27700 -221.21592 -221.21592 -17.948983 -5.6894596 -28.26112 -19.896371 -221.21592 0 27800 -221.21602 -221.21602 -2.2076164 -3.6700732 0.46180628 -3.4145824 -221.21602 0 27900 -221.21603 -221.21603 0.30900595 0.30724371 0.60326538 0.016508765 -221.21603 0 28000 -221.21603 -221.21603 0.017536594 -0.014972822 0.032501032 0.035081573 -221.21603 0 28100 -221.21603 -221.21603 -0.0029664141 -0.0023925826 -0.0018369712 -0.0046696885 -221.21603 0 28200 -221.21603 -221.21603 -2.2209206e-05 1.6267434e-05 -8.8600651e-05 5.7055982e-06 -221.21603 0 28300 -221.21603 -221.21603 -1.3742958e-05 -6.483001e-06 -3.8534032e-05 3.7881596e-06 -221.21603 0 28400 -221.21603 -221.21603 7.2363663e-07 7.9480118e-07 6.2969747e-07 7.4641122e-07 -221.21603 0 28500 -221.21603 -221.21603 -4.374264e-09 -2.1465727e-08 1.8097662e-08 -9.7547265e-09 -221.21603 0 28600 -221.21603 -221.21603 -2.9883481e-09 -8.3448957e-09 -4.6413325e-09 4.021184e-09 -221.21603 0 28672 -221.21603 -221.21603 -1.724437e-10 2.1922824e-10 -6.2037969e-10 -1.1617965e-10 -221.21603 0 Loop time of 9.97494 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 = -221.21528448 -221.216025988 -221.216025988 Force two-norm initial, final = 0.417861 1.90286e-12 Force max component initial, final = 0.397014 1.37328e-12 Final line search alpha, max atom move = 1 1.37328e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8483 | 8.8483 | 8.8483 | 0.0 | 88.71 Neigh | 0.21126 | 0.21126 | 0.21126 | 0.0 | 2.12 Comm | 0.19857 | 0.19857 | 0.19857 | 0.0 | 1.99 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.001935 | 0.001935 | 0.001935 | 0.0 | 0.02 Other | | 0.7146 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 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 : 28672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28672 -221.19509 -221.19509 -3.8880072 -44.465198 -17.206024 50.0072 -221.19509 0 28700 -221.19526 -221.19526 1.5107587 1.5928208 1.4853429 1.4541123 -221.19526 0 28800 -221.19528 -221.19528 0.012684649 -1.956131 3.3667061 -1.3725211 -221.19528 0 28900 -221.19528 -221.19528 -0.013849211 -0.032538488 0.029955686 -0.038964832 -221.19528 0 29000 -221.19528 -221.19528 -0.00088011444 -0.0011140214 -0.00040032266 -0.0011259993 -221.19528 0 29100 -221.19528 -221.19528 -1.3132056e-05 0.00044039409 -0.00061281389 0.00013302363 -221.19528 0 29200 -221.19528 -221.19528 -7.721267e-08 -4.7040077e-09 -1.4146454e-07 -8.5469466e-08 -221.19528 0 29300 -221.19528 -221.19528 -7.565197e-09 -9.3457325e-09 -8.6803517e-09 -4.6695068e-09 -221.19528 0 29366 -221.19528 -221.19528 -5.0101157e-09 -2.0368381e-09 -6.9402673e-09 -6.0532416e-09 -221.19528 0 Loop time of 6.91452 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.195093484 -221.195279109 -221.195279109 Force two-norm initial, final = 0.158952 2.15787e-11 Force max component initial, final = 0.1107 1.53636e-11 Final line search alpha, max atom move = 1 1.53636e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9827 | 5.9827 | 5.9827 | 0.0 | 86.52 Neigh | 0.16201 | 0.16201 | 0.16201 | 0.0 | 2.34 Comm | 0.18576 | 0.18576 | 0.18576 | 0.0 | 2.69 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0013442 | 0.0013442 | 0.0013442 | 0.0 | 0.02 Other | | 0.5825 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 29366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29366 -221.19272 -221.19272 2.8682902 8.85911 -12.171957 11.917718 -221.19272 0 29400 -221.19275 -221.19275 -0.86950034 -1.9295004 -0.91176824 0.23276762 -221.19275 0 29500 -221.19277 -221.19277 -0.026259231 -0.093670267 0.25864336 -0.24375079 -221.19277 0 29600 -221.19277 -221.19277 0.9490918 2.067923 0.42705241 0.35230002 -221.19277 0 29700 -221.19277 -221.19277 0.12078051 0.043276582 0.23157858 0.087486379 -221.19277 0 29800 -221.19277 -221.19277 1.5104445e-05 0.0040032546 -0.002043806 -0.0019141353 -221.19277 0 29900 -221.19277 -221.19277 -4.7532008e-05 -2.8678296e-05 -4.5105962e-05 -6.8811767e-05 -221.19277 0 29914 -221.19277 -221.19277 3.2419249e-07 -2.747009e-07 4.5624932e-07 7.9102904e-07 -221.19277 0 Loop time of 5.56313 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 = -221.192719219 -221.192768852 -221.192768852 Force two-norm initial, final = 0.0443881 5.32071e-09 Force max component initial, final = 0.026945 1.7511e-09 Final line search alpha, max atom move = 1 1.7511e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8731 | 4.8731 | 4.8731 | 0.0 | 87.60 Neigh | 0.16179 | 0.16179 | 0.16179 | 0.0 | 2.91 Comm | 0.15686 | 0.15686 | 0.15686 | 0.0 | 2.82 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.021415 | 0.021415 | 0.021415 | 0.0 | 0.38 Other | | 0.3498 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 29914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29914 -221.20871 -221.20871 9.3214381 49.787297 4.3141543 -26.137137 -221.20871 0 30000 -221.20883 -221.20883 -0.87742347 1.6351699 0.38003762 -4.6474779 -221.20883 0 30100 -221.20883 -221.20883 -0.7626881 -0.090378115 -0.79942692 -1.3982593 -221.20883 0 30200 -221.20884 -221.20884 -0.81346903 -0.86442384 -0.22963798 -1.3463453 -221.20884 0 30300 -221.20884 -221.20884 -0.61380676 -0.64905979 0.59091766 -1.7832781 -221.20884 0 30400 -221.20884 -221.20884 -0.24785149 0.014986813 -0.78900143 0.030460132 -221.20884 0 30500 -221.20884 -221.20884 -0.076399065 -0.21932418 -0.18556995 0.17569694 -221.20884 0 30600 -221.20884 -221.20884 0.042485889 0.017949869 0.67321469 -0.5637069 -221.20884 0 30700 -221.20884 -221.20884 0.042383669 0.0081373239 0.069926052 0.049087631 -221.20884 0 30800 -221.20884 -221.20884 3.4201622e-05 3.4235217e-05 4.2101328e-05 2.626832e-05 -221.20884 0 30900 -221.20884 -221.20884 1.352648e-06 1.703186e-05 -3.2493189e-06 -9.7245974e-06 -221.20884 0 31000 -221.20884 -221.20884 2.4341962e-08 -1.6916082e-09 -2.4364191e-09 7.7153912e-08 -221.20884 0 31090 -221.20884 -221.20884 -1.3350481e-09 -3.657522e-10 -1.9259991e-09 -1.7133931e-09 -221.20884 0 Loop time of 11.9082 on 1 procs for 1176 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.208713919 -221.208838453 -221.208838453 Force two-norm initial, final = 0.129129 8.98714e-12 Force max component initial, final = 0.110215 4.26375e-12 Final line search alpha, max atom move = 1 4.26375e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.447 | 10.447 | 10.447 | 0.0 | 87.73 Neigh | 0.36256 | 0.36256 | 0.36256 | 0.0 | 3.04 Comm | 0.32421 | 0.32421 | 0.32421 | 0.0 | 2.72 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0023291 | 0.0023291 | 0.0023291 | 0.0 | 0.02 Other | | 0.7716 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 31090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31090 -221.24227 -221.24227 -37.772677 36.693632 2.7333206 -152.74498 -221.24227 0 31100 -221.2427 -221.2427 36.518743 -19.249422 46.953041 81.852611 -221.2427 0 31200 -221.24282 -221.24282 -1.2677503 0.19985728 -0.19107178 -3.8120365 -221.24282 0 31300 -221.24282 -221.24282 0.23717005 1.1051352 -0.23432784 -0.15929724 -221.24282 0 31400 -221.24282 -221.24282 0.094136542 0.17571268 0.1034679 0.0032290465 -221.24282 0 31500 -221.24282 -221.24282 -0.0013624305 -0.0087995889 0.0059773629 -0.0012650657 -221.24282 0 31600 -221.24282 -221.24282 -3.2872284e-05 -3.4756389e-05 -3.4117039e-05 -2.9743424e-05 -221.24282 0 31700 -221.24282 -221.24282 5.6127213e-07 1.1559936e-06 1.1695227e-06 -6.4169994e-07 -221.24282 0 31781 -221.24282 -221.24282 6.6737275e-09 3.1827513e-08 3.0863003e-09 -1.489263e-08 -221.24282 0 Loop time of 7.01753 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.242267582 -221.242821868 -221.242821868 Force two-norm initial, final = 0.355029 9.27785e-11 Force max component initial, final = 0.338137 7.04458e-11 Final line search alpha, max atom move = 1 7.04458e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1478 | 6.1478 | 6.1478 | 0.0 | 87.61 Neigh | 0.2949 | 0.2949 | 0.2949 | 0.0 | 4.20 Comm | 0.1382 | 0.1382 | 0.1382 | 0.0 | 1.97 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.02 Other | | 0.4352 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 31781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31781 -221.29189 -221.29189 -54.95005 56.000918 5.6467731 -226.49784 -221.29189 0 31800 -221.29295 -221.29295 -3.5633827 8.2896548 -14.042719 -4.9370845 -221.29295 0 31900 -221.29314 -221.29314 -0.037254745 -1.3519055 -0.78495585 2.0250971 -221.29314 0 32000 -221.29314 -221.29314 -0.10785318 -0.37851814 0.10600633 -0.051047738 -221.29314 0 32100 -221.29314 -221.29314 -0.082766543 0.10898864 0.14558175 -0.50287002 -221.29314 0 32200 -221.29314 -221.29314 0.00015733617 1.6272516e-05 0.00044988025 5.8557556e-06 -221.29314 0 32300 -221.29314 -221.29314 -2.2827092e-06 -3.2534861e-06 -8.5211969e-07 -2.742522e-06 -221.29314 0 32400 -221.29314 -221.29314 -5.2527278e-08 -4.857074e-07 -6.390064e-07 9.6713197e-07 -221.29314 0 32500 -221.29314 -221.29314 -6.8934972e-10 -1.5514275e-09 1.7028312e-09 -2.2194529e-09 -221.29314 0 32600 -221.29314 -221.29314 7.0662853e-09 3.0634279e-09 1.2336631e-08 5.7987968e-09 -221.29314 0 32626 -221.29314 -221.29314 -3.1326116e-09 -7.3681413e-09 -1.2083623e-09 -8.2133122e-10 -221.29314 0 Loop time of 8.4244 on 1 procs for 845 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.291892216 -221.293138446 -221.293138446 Force two-norm initial, final = 0.527553 1.71078e-11 Force max component initial, final = 0.501341 1.63048e-11 Final line search alpha, max atom move = 1 1.63048e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4088 | 7.4088 | 7.4088 | 0.0 | 87.94 Neigh | 0.22489 | 0.22489 | 0.22489 | 0.0 | 2.67 Comm | 0.19239 | 0.19239 | 0.19239 | 0.0 | 2.28 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.021986 | 0.021986 | 0.021986 | 0.0 | 0.26 Other | | 0.5761 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 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 : 32626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32626 -221.3574 -221.3574 -71.368777 73.212929 9.2356293 -296.55489 -221.3574 0 32700 -221.35955 -221.35955 2.3873527 4.9917028 6.6774011 -4.5070459 -221.35955 0 32800 -221.35958 -221.35958 -0.31504607 -0.26116477 -0.25507868 -0.42889475 -221.35958 0 32900 -221.35958 -221.35958 -0.15286114 0.023407448 -0.28186383 -0.20012705 -221.35958 0 33000 -221.35958 -221.35958 -0.0085352251 -0.023992979 -0.017607 0.015994304 -221.35958 0 33100 -221.35958 -221.35958 0.0013505949 0.00090928284 -0.0030739113 0.0062164131 -221.35958 0 33179 -221.35958 -221.35958 -9.7878343e-05 -7.1951303e-05 -0.0001902687 -3.1415027e-05 -221.35958 0 Loop time of 5.8089 on 1 procs for 553 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.357395439 -221.359580707 -221.359580707 Force two-norm initial, final = 0.690955 8.44882e-07 Force max component initial, final = 0.656282 4.20985e-07 Final line search alpha, max atom move = 1 4.20985e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8128 | 4.8128 | 4.8128 | 0.0 | 82.85 Neigh | 0.33396 | 0.33396 | 0.33396 | 0.0 | 5.75 Comm | 0.17602 | 0.17602 | 0.17602 | 0.0 | 3.03 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.02 Other | | 0.4849 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 33179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33179 -221.43913 -221.43913 -60.301333 140.35581 28.11114 -349.37095 -221.43913 0 33200 -221.44174 -221.44174 15.289831 28.028146 28.199996 -10.35865 -221.44174 0 33300 -221.44223 -221.44223 0.10098864 3.9976552 -1.3654508 -2.3292384 -221.44223 0 33400 -221.44225 -221.44225 0.16495371 1.5371191 0.55412218 -1.5963801 -221.44225 0 33500 -221.44225 -221.44225 0.097280509 0.70855133 -2.0652578 1.648548 -221.44225 0 33600 -221.44225 -221.44225 -0.36192359 -0.15103229 -0.42842504 -0.50631344 -221.44225 0 33700 -221.44225 -221.44225 0.019470502 0.068063174 -0.030026211 0.020374544 -221.44225 0 33800 -221.44225 -221.44225 0.01516302 0.03581872 0.012592769 -0.0029224296 -221.44225 0 33900 -221.44225 -221.44225 -0.067264486 -0.081007343 -0.083956784 -0.036829331 -221.44225 0 34000 -221.44225 -221.44225 -0.00031326758 -7.7300565e-05 -0.00050030192 -0.00036220026 -221.44225 0 34029 -221.44225 -221.44225 6.8442431e-05 4.1476296e-05 -9.1007343e-06 0.00017295173 -221.44225 0 Loop time of 8.70302 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 = -221.439127399 -221.442250719 -221.442250719 Force two-norm initial, final = 0.852152 4.7559e-07 Force max component initial, final = 0.772972 3.82697e-07 Final line search alpha, max atom move = 1 3.82697e-07 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5359 | 7.5359 | 7.5359 | 0.0 | 86.59 Neigh | 0.3196 | 0.3196 | 0.3196 | 0.0 | 3.67 Comm | 0.21138 | 0.21138 | 0.21138 | 0.0 | 2.43 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.042332 | 0.042332 | 0.042332 | 0.0 | 0.49 Other | | 0.5936 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 34029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34029 -221.53635 -221.53635 -103.04689 92.823182 17.917851 -419.88169 -221.53635 0 34100 -221.54087 -221.54087 -0.9672315 -8.6086317 9.0104692 -3.303532 -221.54087 0 34200 -221.54095 -221.54095 0.84840474 3.9514304 0.57873025 -1.9849465 -221.54095 0 34300 -221.54095 -221.54095 0.16244538 0.45541043 -0.86087533 0.89280103 -221.54095 0 34400 -221.54095 -221.54095 -0.22273537 -0.088951551 -0.28697943 -0.29227513 -221.54095 0 34500 -221.54095 -221.54095 0.030520104 0.041894882 -0.068644413 0.11830984 -221.54095 0 34600 -221.54095 -221.54095 -0.063310748 -0.17523724 -0.0057991425 -0.0088958612 -221.54095 0 34700 -221.54095 -221.54095 -0.0028458669 0.080070838 -0.080379974 -0.008228465 -221.54095 0 34800 -221.54095 -221.54095 0.13629233 0.10086129 0.11462784 0.19338785 -221.54095 0 34900 -221.54095 -221.54095 -0.009778396 -0.0088570776 -0.011196411 -0.0092816997 -221.54095 0 34994 -221.54095 -221.54095 0.0047093119 0.00453883 0.0050901047 0.0044990009 -221.54095 0 Loop time of 10.0615 on 1 procs for 965 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.536349772 -221.540954629 -221.540954629 Force two-norm initial, final = 0.973741 2.08268e-05 Force max component initial, final = 0.928755 1.12558e-05 Final line search alpha, max atom move = 1 1.12558e-05 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6028 | 8.6028 | 8.6028 | 0.0 | 85.50 Neigh | 0.61827 | 0.61827 | 0.61827 | 0.0 | 6.14 Comm | 0.31598 | 0.31598 | 0.31598 | 0.0 | 3.14 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0018737 | 0.0018737 | 0.0018737 | 0.0 | 0.02 Other | | 0.5223 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 142 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 : 34994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34994 -221.64682 -221.64682 -114.54902 98.532673 25.851147 -468.03087 -221.64682 0 35000 -221.65075 -221.65075 -24.316149 13.095335 -84.747192 -1.2965896 -221.65075 0 35100 -221.65262 -221.65262 4.2281081 -0.65371827 4.1283922 9.2096503 -221.65262 0 35200 -221.65268 -221.65268 -1.1307929 -3.4417274 -0.16858785 0.21793649 -221.65268 0 35300 -221.65269 -221.65269 -0.041123714 -0.094872695 0.13021619 -0.15871464 -221.65269 0 35400 -221.65269 -221.65269 0.050738546 0.24379191 0.0061243958 -0.097700671 -221.65269 0 35496 -221.65269 -221.65269 0.012925348 0.012186691 0.0047030063 0.021886346 -221.65269 0 Loop time of 5.43006 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 = -221.646815092 -221.652688134 -221.652688134 Force two-norm initial, final = 1.08396 6.88685e-05 Force max component initial, final = 1.03489 4.8399e-05 Final line search alpha, max atom move = 1 4.8399e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3555 | 4.3555 | 4.3555 | 0.0 | 80.21 Neigh | 0.58072 | 0.58072 | 0.58072 | 0.0 | 10.69 Comm | 0.12724 | 0.12724 | 0.12724 | 0.0 | 2.34 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.02 Other | | 0.3655 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 35496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35496 -221.76802 -221.76802 -123.1721 97.84391 36.061752 -503.42197 -221.76802 0 35500 -221.77223 -221.77223 171.10921 103.50521 457.48602 -47.663601 -221.77223 0 35600 -221.77485 -221.77485 -4.4929983 1.9222993 6.4231114 -21.824406 -221.77485 0 35700 -221.77499 -221.77499 0.58299105 -2.1847052 -2.7098217 6.6435 -221.77499 0 35800 -221.775 -221.775 -0.042731685 -0.16031838 0.18273521 -0.15061188 -221.775 0 35900 -221.775 -221.775 -0.11519144 -0.3139057 0.18506293 -0.21673155 -221.775 0 36000 -221.775 -221.775 -0.094841566 -0.074306652 -0.2102852 6.7149748e-05 -221.775 0 36100 -221.775 -221.775 -0.0015532059 -0.0014504865 -0.0018112695 -0.0013978617 -221.775 0 36200 -221.775 -221.775 1.8282288e-05 0.0033672712 -0.0028941567 -0.00041826767 -221.775 0 36300 -221.775 -221.775 1.1914871e-06 -1.1707344e-05 3.1581522e-06 1.2123653e-05 -221.775 0 36376 -221.775 -221.775 4.484816e-09 2.2067315e-08 2.4261038e-08 -3.2873905e-08 -221.775 0 Loop time of 9.45248 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.768015953 -221.77500335 -221.77500335 Force two-norm initial, final = 1.1638 1.13661e-10 Force max component initial, final = 1.11272 7.26708e-11 Final line search alpha, max atom move = 1 7.26708e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8395 | 7.8395 | 7.8395 | 0.0 | 82.94 Neigh | 0.71738 | 0.71738 | 0.71738 | 0.0 | 7.59 Comm | 0.19763 | 0.19763 | 0.19763 | 0.0 | 2.09 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0017343 | 0.0017343 | 0.0017343 | 0.0 | 0.02 Other | | 0.696 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 211 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 : 36376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36376 -221.89646 -221.89646 -127.94048 89.321868 49.065716 -522.20901 -221.89646 0 36400 -221.90347 -221.90347 47.124785 86.724074 -9.2996949 63.949976 -221.90347 0 36500 -221.90417 -221.90417 -9.2184479 -2.8246724 -13.070306 -11.760366 -221.90417 0 36600 -221.9042 -221.9042 1.1652047 1.4240915 1.397646 0.67387661 -221.9042 0 36700 -221.90421 -221.90421 0.65925529 0.31778002 0.028951032 1.6310348 -221.90421 0 36800 -221.90421 -221.90421 -0.022730743 -0.018448594 0.023347744 -0.07309138 -221.90421 0 36900 -221.90421 -221.90421 -0.0016213844 -0.0019651457 -0.0061522873 0.0032532796 -221.90421 0 37000 -221.90421 -221.90421 -1.5073409e-05 -3.5535842e-05 -5.8247544e-05 4.8563158e-05 -221.90421 0 37100 -221.90421 -221.90421 -6.9023344e-05 -7.0357325e-05 -5.8016521e-05 -7.8696185e-05 -221.90421 0 37153 -221.90421 -221.90421 8.4085239e-09 8.8261131e-09 1.010296e-08 6.2964984e-09 -221.90421 0 Loop time of 8.08297 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.896465 -221.904207078 -221.904207078 Force two-norm initial, final = 1.20488 7.03598e-11 Force max component initial, final = 1.15378 2.23135e-11 Final line search alpha, max atom move = 1 2.23135e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0346 | 7.0346 | 7.0346 | 0.0 | 87.03 Neigh | 0.47971 | 0.47971 | 0.47971 | 0.0 | 5.93 Comm | 0.19354 | 0.19354 | 0.19354 | 0.0 | 2.39 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0015056 | 0.0015056 | 0.0015056 | 0.0 | 0.02 Other | | 0.3733 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37153 -222.02719 -222.02719 -127.66395 71.75616 65.29839 -520.04639 -222.02719 0 37200 -222.03467 -222.03467 -2.4782263 5.9063005 -10.559522 -2.7814572 -222.03467 0 37300 -222.03508 -222.03508 3.5201701 3.2355671 4.1668339 3.1581092 -222.03508 0 37400 -222.0351 -222.0351 -1.4435938 -3.3050481 -0.60956192 -0.41617141 -222.0351 0 37500 -222.0351 -222.0351 -0.38805629 -0.4130136 0.081223886 -0.83237915 -222.0351 0 37600 -222.0351 -222.0351 -0.032160506 -0.0056521297 -0.0045409022 -0.086288486 -222.0351 0 37700 -222.0351 -222.0351 0.023571518 -0.020097623 -0.18664512 0.2774573 -222.0351 0 37800 -222.0351 -222.0351 -0.029471984 -0.011197327 -0.010792797 -0.066425827 -222.0351 0 37900 -222.0351 -222.0351 -0.00026003573 -0.0022305742 0.0024565602 -0.0010060933 -222.0351 0 38000 -222.0351 -222.0351 -8.9178416e-05 0.0014779881 -0.0039198991 0.0021743757 -222.0351 0 38090 -222.0351 -222.0351 -0.00015914643 -0.00023020444 -7.665416e-05 -0.00017058068 -222.0351 0 Loop time of 9.86085 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.027191067 -222.035104612 -222.035104612 Force two-norm initial, final = 1.19849 6.64039e-07 Force max component initial, final = 1.14853 5.08114e-07 Final line search alpha, max atom move = 1 5.08114e-07 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2042 | 8.2042 | 8.2042 | 0.0 | 83.20 Neigh | 0.6928 | 0.6928 | 0.6928 | 0.0 | 7.03 Comm | 0.29565 | 0.29565 | 0.29565 | 0.0 | 3.00 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0017712 | 0.0017712 | 0.0017712 | 0.0 | 0.02 Other | | 0.6662 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 170 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 : 38090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38090 -222.15362 -222.15362 -121.19445 44.480178 84.899974 -492.96352 -222.15362 0 38100 -222.15874 -222.15874 -74.80466 -132.37343 -237.71237 145.67183 -222.15874 0 38200 -222.16066 -222.16066 -10.189243 -10.555991 -30.137326 10.125589 -222.16066 0 38300 -222.16091 -222.16091 4.5216593 -8.0850111 2.8295691 18.82042 -222.16091 0 38400 -222.16095 -222.16095 0.45492859 -0.075743196 0.83405975 0.60646921 -222.16095 0 38500 -222.16095 -222.16095 -0.022828847 -0.123899 0.065838878 -0.010426421 -222.16095 0 38600 -222.16095 -222.16095 0.0009845191 -0.017753245 0.050821268 -0.030114466 -222.16095 0 38700 -222.16095 -222.16095 -0.0042964083 -0.0010123976 -0.0054111718 -0.0064656555 -222.16095 0 38747 -222.16095 -222.16095 0.001797533 0.00089524402 0.0027229482 0.0017744066 -222.16095 0 Loop time of 7.6713 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 = -222.153624014 -222.160953439 -222.160953439 Force two-norm initial, final = 1.13811 7.47114e-06 Force max component initial, final = 1.0883 6.00894e-06 Final line search alpha, max atom move = 1 6.00894e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9353 | 5.9353 | 5.9353 | 0.0 | 77.37 Neigh | 1.1179 | 1.1179 | 1.1179 | 0.0 | 14.57 Comm | 0.17488 | 0.17488 | 0.17488 | 0.0 | 2.28 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.01751 | 0.01751 | 0.01751 | 0.0 | 0.23 Other | | 0.4255 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 331 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 : 38747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38747 -222.26819 -222.26819 -135.57209 -29.492689 103.62743 -480.85102 -222.26819 0 38800 -222.27417 -222.27417 -18.10027 1.4034292 -67.011954 11.307714 -222.27417 0 38900 -222.27474 -222.27474 -8.4075666 -12.948538 -13.056244 0.78208254 -222.27474 0 39000 -222.27479 -222.27479 0.3086363 -5.3958675 4.0391873 2.2825891 -222.27479 0 39100 -222.27479 -222.27479 -0.18831522 -2.4968561 -0.65558164 2.587492 -222.27479 0 39200 -222.27479 -222.27479 0.0028442672 0.0067332832 0.0092855504 -0.0074860321 -222.27479 0 39300 -222.27479 -222.27479 0.0021662087 0.01263053 -0.038319787 0.032187883 -222.27479 0 39400 -222.27479 -222.27479 -5.7246831e-05 -6.6752565e-05 0.00017107336 -0.00027606129 -222.27479 0 39406 -222.27479 -222.27479 5.7889757e-05 -3.402056e-05 0.00029006468 -8.2374844e-05 -222.27479 0 Loop time of 7.12742 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.268190308 -222.274790448 -222.274790448 Force two-norm initial, final = 1.11329 1.21863e-06 Force max component initial, final = 1.06118 6.39821e-07 Final line search alpha, max atom move = 1 6.39821e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8884 | 5.8884 | 5.8884 | 0.0 | 82.62 Neigh | 0.65747 | 0.65747 | 0.65747 | 0.0 | 9.22 Comm | 0.24064 | 0.24064 | 0.24064 | 0.0 | 3.38 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.037877 | 0.037877 | 0.037877 | 0.0 | 0.53 Other | | 0.3028 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 176 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 : 39406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39406 -222.36655 -222.36655 -119.43324 -77.655067 126.02763 -406.67227 -222.36655 0 39500 -222.37125 -222.37125 -2.0693448 -0.55633407 -11.595005 5.9433043 -222.37125 0 39600 -222.37131 -222.37131 0.26621367 1.4599525 0.42401989 -1.0853314 -222.37131 0 39700 -222.37131 -222.37131 -1.3799733 -1.6306478 -0.60430501 -1.904967 -222.37131 0 39800 -222.37132 -222.37132 1.617172 2.0321286 2.1878424 0.63154495 -222.37132 0 39900 -222.37132 -222.37132 -0.065686358 0.12747371 -0.057336407 -0.26719637 -222.37132 0 40000 -222.37132 -222.37132 -0.0030133348 -0.0020658017 0.00017387356 -0.0071480763 -222.37132 0 40100 -222.37132 -222.37132 -0.00078500689 -0.00039962622 0.0012378518 -0.0031932463 -222.37132 0 40170 -222.37132 -222.37132 0.002017788 -0.0044688399 -0.0040358183 0.014558022 -222.37132 0 Loop time of 8.10218 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 = -222.366548824 -222.371315509 -222.371315509 Force two-norm initial, final = 0.975666 3.48078e-05 Force max component initial, final = 0.897144 3.21213e-05 Final line search alpha, max atom move = 1 3.21213e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7662 | 6.7662 | 6.7662 | 0.0 | 83.51 Neigh | 0.51783 | 0.51783 | 0.51783 | 0.0 | 6.39 Comm | 0.13771 | 0.13771 | 0.13771 | 0.0 | 1.70 Output | 0.020667 | 0.020667 | 0.020667 | 0.0 | 0.26 Modify | 0.02188 | 0.02188 | 0.02188 | 0.0 | 0.27 Other | | 0.6379 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 147 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 : 40170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40170 -222.44224 -222.44224 -85.07877 -132.99805 153.23976 -275.47802 -222.44224 0 40200 -222.44445 -222.44445 19.582984 -37.805276 26.778484 69.775744 -222.44445 0 40300 -222.44471 -222.44471 0.52364546 7.8324896 -5.0673636 -1.1941895 -222.44471 0 40400 -222.44472 -222.44472 -1.0877006 -0.76925707 -1.7206203 -0.77322452 -222.44472 0 40500 -222.44472 -222.44472 -0.015427584 0.018370245 -0.040832705 -0.023820293 -222.44472 0 40600 -222.44472 -222.44472 1.5142168e-05 8.3911184e-05 6.8442999e-05 -0.00010692768 -222.44472 0 40700 -222.44472 -222.44472 4.6730478e-07 -1.3180628e-06 2.0162841e-06 7.036931e-07 -222.44472 0 40800 -222.44472 -222.44472 4.4598376e-09 -2.9512407e-09 4.8928078e-09 1.1437946e-08 -222.44472 0 40900 -222.44472 -222.44472 2.8856549e-09 8.9292448e-09 7.2941217e-09 -7.5664018e-09 -222.44472 0 40934 -222.44472 -222.44472 4.81268e-10 2.6440023e-09 -1.6924252e-09 4.9222687e-10 -222.44472 0 Loop time of 7.86034 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.442241641 -222.444715976 -222.444715976 Force two-norm initial, final = 0.769043 7.6008e-12 Force max component initial, final = 0.607533 5.83076e-12 Final line search alpha, max atom move = 1 5.83076e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5842 | 6.5842 | 6.5842 | 0.0 | 83.76 Neigh | 0.37194 | 0.37194 | 0.37194 | 0.0 | 4.73 Comm | 0.16307 | 0.16307 | 0.16307 | 0.0 | 2.07 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0015433 | 0.0015433 | 0.0015433 | 0.0 | 0.02 Other | | 0.7393 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40934 -222.48693 -222.48693 -42.280727 -143.48686 174.98318 -158.3385 -222.48693 0 41000 -222.48783 -222.48783 -0.85048607 -2.851556 -0.2157776 0.51587544 -222.48783 0 41100 -222.48785 -222.48785 0.12874978 0.26782405 0.22707155 -0.10864628 -222.48785 0 41200 -222.48785 -222.48785 0.15107173 -0.13011863 0.024113973 0.55921984 -222.48785 0 41300 -222.48785 -222.48785 0.08945176 0.22879029 -0.075826904 0.11539189 -222.48785 0 41400 -222.48785 -222.48785 0.11303766 0.19292377 0.12089856 0.025290658 -222.48785 0 41500 -222.48785 -222.48785 -0.0018375708 -0.0016693487 -0.002124508 -0.0017188556 -222.48785 0 41600 -222.48785 -222.48785 2.9849641e-05 0.00014661909 6.2399569e-05 -0.00011946973 -222.48785 0 41700 -222.48785 -222.48785 -6.856534e-08 -6.8816467e-08 1.7790065e-08 -1.5466962e-07 -222.48785 0 41747 -222.48785 -222.48785 -2.4045181e-09 -1.8746653e-08 3.285606e-09 8.247493e-09 -222.48785 0 Loop time of 8.20758 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.486932587 -222.487846871 -222.487846871 Force two-norm initial, final = 0.615164 5.18598e-11 Force max component initial, final = 0.385823 4.13401e-11 Final line search alpha, max atom move = 1 4.13401e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3005 | 7.3005 | 7.3005 | 0.0 | 88.95 Neigh | 0.22627 | 0.22627 | 0.22627 | 0.0 | 2.76 Comm | 0.14675 | 0.14675 | 0.14675 | 0.0 | 1.79 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0016217 | 0.0016217 | 0.0016217 | 0.0 | 0.02 Other | | 0.5322 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 41747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41747 -222.50094 -222.50094 -13.059511 -178.05611 187.56959 -48.69201 -222.50094 0 41800 -222.50117 -222.50117 5.0376294 2.8569943 3.300494 8.9553998 -222.50117 0 41900 -222.50117 -222.50117 0.016665245 -0.78513666 1.1094882 -0.27435583 -222.50117 0 42000 -222.50117 -222.50117 -0.088891311 -0.025413753 -0.23321838 -0.0080418033 -222.50117 0 42100 -222.50117 -222.50117 -5.222584e-05 0.0027921812 0.00087558689 -0.0038244457 -222.50117 0 42200 -222.50117 -222.50117 5.4934584e-06 2.4484388e-05 1.1394389e-05 -1.9398402e-05 -222.50117 0 42300 -222.50117 -222.50117 2.7275814e-06 2.2014876e-06 8.6005098e-06 -2.6192531e-06 -222.50117 0 42400 -222.50117 -222.50117 9.9212455e-07 -3.9665745e-07 2.9898416e-06 3.8318949e-07 -222.50117 0 42500 -222.50117 -222.50117 -1.5033568e-07 -1.6987415e-07 -1.2231095e-07 -1.5882196e-07 -222.50117 0 42530 -222.50117 -222.50117 -1.0206732e-08 -1.7345418e-08 -5.860673e-09 -7.4141064e-09 -222.50117 0 Loop time of 7.80855 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.500935529 -222.501170314 -222.501170314 Force two-norm initial, final = 0.581022 4.84756e-11 Force max component initial, final = 0.413532 3.82522e-11 Final line search alpha, max atom move = 1 3.82522e-11 Iterations, force evaluations = 783 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0838 | 7.0838 | 7.0838 | 0.0 | 90.72 Neigh | 0.053903 | 0.053903 | 0.053903 | 0.0 | 0.69 Comm | 0.12408 | 0.12408 | 0.12408 | 0.0 | 1.59 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0014713 | 0.0014713 | 0.0014713 | 0.0 | 0.02 Other | | 0.5451 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 42530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42530 -222.49682 -222.49682 4.3644159 0.2428799 -3.2185489 16.068917 -222.49682 0 42600 -222.49683 -222.49683 0.12626881 -0.09280077 0.18454857 0.28705864 -222.49683 0 42700 -222.49683 -222.49683 0.053484877 0.17271867 -0.034359659 0.022095625 -222.49683 0 42800 -222.49683 -222.49683 0.11500109 0.046934787 0.19367305 0.10439542 -222.49683 0 42900 -222.49683 -222.49683 -0.0010852641 -0.00032382425 -0.0012024014 -0.0017295668 -222.49683 0 43000 -222.49683 -222.49683 -1.089176e-06 6.4609734e-06 -1.8378754e-06 -7.8906259e-06 -222.49683 0 43100 -222.49683 -222.49683 1.1162431e-07 2.3669222e-08 -4.6389242e-08 3.5759295e-07 -222.49683 0 43200 -222.49683 -222.49683 -3.4439753e-09 3.3115307e-08 -1.378523e-08 -2.9662003e-08 -222.49683 0 43282 -222.49683 -222.49683 3.6706868e-10 7.7704012e-10 1.4412954e-09 -1.1171295e-09 -222.49683 0 Loop time of 7.45894 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.496821993 -222.496830071 -222.496830071 Force two-norm initial, final = 0.0371738 7.73322e-12 Force max component initial, final = 0.0354258 3.17756e-12 Final line search alpha, max atom move = 1 3.17756e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7093 | 6.7093 | 6.7093 | 0.0 | 89.95 Neigh | 0.042877 | 0.042877 | 0.042877 | 0.0 | 0.57 Comm | 0.12996 | 0.12996 | 0.12996 | 0.0 | 1.74 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 0.02 Other | | 0.5751 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 43282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43282 -222.48368 -222.48368 13.235901 -198.12172 189.23357 48.595856 -222.48368 0 43300 -222.4839 -222.4839 -1.3239895 -1.7822191 -1.0808168 -1.1089325 -222.4839 0 43400 -222.48391 -222.48391 -0.032188805 -0.94240338 -0.22463271 1.0704697 -222.48391 0 43500 -222.48391 -222.48391 0.051124233 -0.61497145 0.12299421 0.64534994 -222.48391 0 43600 -222.48391 -222.48391 -0.053123421 -0.26600398 -0.55140493 0.65803865 -222.48391 0 43700 -222.48391 -222.48391 0.011671183 0.027994408 0.0060910193 0.00092812215 -222.48391 0 43800 -222.48391 -222.48391 -0.00069188347 0.0031296531 0.0060889371 -0.011294241 -222.48391 0 43900 -222.48391 -222.48391 -0.00029301945 0.00016278485 -6.2202603e-05 -0.0009796406 -222.48391 0 44000 -222.48391 -222.48391 1.8837332e-05 0.0022900506 -0.0025033558 0.00026981716 -222.48391 0 44011 -222.48391 -222.48391 -4.9081349e-05 -1.8921158e-05 9.5253448e-05 -0.00022357634 -222.48391 0 Loop time of 7.2638 on 1 procs for 729 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.483675952 -222.48391202 -222.48391202 Force two-norm initial, final = 0.614137 1.1983e-06 Force max component initial, final = 0.436787 4.92893e-07 Final line search alpha, max atom move = 1 4.92893e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5148 | 6.5148 | 6.5148 | 0.0 | 89.69 Neigh | 0.094724 | 0.094724 | 0.094724 | 0.0 | 1.30 Comm | 0.20735 | 0.20735 | 0.20735 | 0.0 | 2.85 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0014377 | 0.0014377 | 0.0014377 | 0.0 | 0.02 Other | | 0.4453 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 44011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44011 -222.4523 -222.4523 31.973255 -203.19283 182.64934 116.46325 -222.4523 0 44100 -222.45285 -222.45285 1.4800021 1.3909069 3.7270911 -0.67799155 -222.45285 0 44200 -222.45285 -222.45285 0.33510325 0.35586658 0.36371303 0.28573015 -222.45285 0 44300 -222.45285 -222.45285 0.124019 0.18232571 0.17731417 0.012417107 -222.45285 0 44347 -222.45285 -222.45285 0.00481769 0.00085257555 0.0014900625 0.012110432 -222.45285 0 Loop time of 3.50029 on 1 procs for 336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.452295498 -222.452849385 -222.452849385 Force two-norm initial, final = 0.657881 3.78633e-05 Force max component initial, final = 0.447981 2.66984e-05 Final line search alpha, max atom move = 1 2.66984e-05 Iterations, force evaluations = 336 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0305 | 3.0305 | 3.0305 | 0.0 | 86.58 Neigh | 0.16151 | 0.16151 | 0.16151 | 0.0 | 4.61 Comm | 0.067762 | 0.067762 | 0.067762 | 0.0 | 1.94 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.00 Modify | 0.020972 | 0.020972 | 0.020972 | 0.0 | 0.60 Other | | 0.2195 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 44347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44347 -222.41058 -222.41058 43.095166 -193.69859 167.45493 155.52916 -222.41058 0 44400 -222.41137 -222.41137 -5.7562212 -16.476606 3.6009157 -4.3929734 -222.41137 0 44500 -222.41141 -222.41141 1.491528 2.5494937 0.76833005 1.1567603 -222.41141 0 44600 -222.41141 -222.41141 -0.30233549 0.35210015 -0.7564672 -0.50263941 -222.41141 0 44700 -222.41141 -222.41141 -1.9364109 -3.6104505 0.89465533 -3.0934376 -222.41141 0 44800 -222.41141 -222.41141 0.016370358 -0.0093738435 0.015861836 0.042623083 -222.41141 0 44900 -222.41141 -222.41141 0.0038345862 0.0085836212 0.0011723736 0.0017477638 -222.41141 0 45000 -222.41141 -222.41141 0.0021954018 0.0027545521 0.0047327119 -0.00090105872 -222.41141 0 45100 -222.41141 -222.41141 4.6365569e-05 4.6288892e-05 4.6351268e-05 4.6456547e-05 -222.41141 0 45134 -222.41141 -222.41141 -5.3800735e-10 6.2107234e-08 1.2151756e-07 -1.8523882e-07 -222.41141 0 Loop time of 8.02603 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 = linesearch alpha is zero Energy initial, next-to-last, final = -222.41057974 -222.411410499 -222.411410499 Force two-norm initial, final = 0.665837 1.07949e-09 Force max component initial, final = 0.427081 4.08397e-10 Final line search alpha, max atom move = 0.5 2.04198e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0275 | 7.0275 | 7.0275 | 0.0 | 87.56 Neigh | 0.19828 | 0.19828 | 0.19828 | 0.0 | 2.47 Comm | 0.18756 | 0.18756 | 0.18756 | 0.0 | 2.34 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0015674 | 0.0015674 | 0.0015674 | 0.0 | 0.02 Other | | 0.6109 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45134 -222.36612 -222.36612 53.454287 -163.10978 153.89695 169.57569 -222.36612 0 45200 -222.36702 -222.36702 3.0583054 -4.8618299 12.063057 1.9736896 -222.36702 0 45300 -222.36704 -222.36704 -0.23318805 -0.52102659 -0.068442025 -0.11009553 -222.36704 0 45400 -222.36704 -222.36704 0.046302034 0.055110654 -0.092801621 0.17659707 -222.36704 0 45500 -222.36704 -222.36704 0.013001514 0.044411491 0.047056752 -0.052463702 -222.36704 0 45600 -222.36704 -222.36704 5.898155e-05 -0.023219971 0.015789595 0.0076073207 -222.36704 0 45700 -222.36704 -222.36704 -0.00017982914 4.389544e-05 0.0001517261 -0.00073510895 -222.36704 0 45800 -222.36704 -222.36704 0.00015349578 0.00014118491 0.00015871864 0.0001605838 -222.36704 0 45900 -222.36704 -222.36704 1.6011039e-08 1.8465194e-07 1.5548639e-10 -1.3677431e-07 -222.36704 0 45975 -222.36704 -222.36704 5.8345975e-09 -1.47883e-09 5.8756308e-09 1.3106992e-08 -222.36704 0 Loop time of 8.54688 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.366119852 -222.367038714 -222.367038714 Force two-norm initial, final = 0.626572 3.34312e-11 Force max component initial, final = 0.373931 2.89005e-11 Final line search alpha, max atom move = 1 2.89005e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4451 | 7.4451 | 7.4451 | 0.0 | 87.11 Neigh | 0.33815 | 0.33815 | 0.33815 | 0.0 | 3.96 Comm | 0.23416 | 0.23416 | 0.23416 | 0.0 | 2.74 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.022044 | 0.022044 | 0.022044 | 0.0 | 0.26 Other | | 0.5072 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 45975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45975 -222.32635 -222.32635 83.163787 -97.837073 148.41038 198.91805 -222.32635 0 46000 -222.32724 -222.32724 -23.432561 -37.637885 -19.427217 -13.23258 -222.32724 0 46100 -222.32735 -222.32735 -1.6229023 -2.0149283 -0.026249081 -2.8275295 -222.32735 0 46200 -222.32735 -222.32735 0.55932112 0.98164206 -0.38799202 1.0843133 -222.32735 0 46300 -222.32735 -222.32735 -0.37296006 -0.025391348 -0.62344131 -0.47004753 -222.32735 0 46400 -222.32735 -222.32735 -0.0094486125 0.020085642 -0.014524588 -0.033906891 -222.32735 0 46436 -222.32735 -222.32735 0.0090388708 0.013536834 0.0090155869 0.0045641917 -222.32735 0 Loop time of 4.73358 on 1 procs for 461 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.3263476 -222.327349559 -222.327349559 Force two-norm initial, final = 0.595276 4.74637e-05 Force max component initial, final = 0.43869 2.9865e-05 Final line search alpha, max atom move = 1 2.9865e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0552 | 4.0552 | 4.0552 | 0.0 | 85.67 Neigh | 0.22103 | 0.22103 | 0.22103 | 0.0 | 4.67 Comm | 0.096783 | 0.096783 | 0.096783 | 0.0 | 2.04 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.02 Other | | 0.3595 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 46436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46436 -222.2962 -222.2962 66.39789 -72.157141 107.95236 163.39846 -222.2962 0 46500 -222.29685 -222.29685 -11.631128 -13.358792 -16.393001 -5.1415932 -222.29685 0 46600 -222.29688 -222.29688 0.82815992 1.8851189 1.5821204 -0.98275947 -222.29688 0 46700 -222.29688 -222.29688 0.27790687 1.3831073 -0.069207417 -0.4801793 -222.29688 0 46800 -222.29688 -222.29688 0.11364805 0.18279127 0.21233458 -0.0541817 -222.29688 0 46900 -222.29689 -222.29689 -0.14597422 -0.45684305 0.033183612 -0.014263241 -222.29689 0 47000 -222.29689 -222.29689 -0.096868802 -0.050288094 0.078181724 -0.31850003 -222.29689 0 47100 -222.29689 -222.29689 -0.18761948 -0.31767773 -0.15757722 -0.087603488 -222.29689 0 47200 -222.29689 -222.29689 0.0084871598 0.028551147 0.00051581964 -0.003605487 -222.29689 0 47300 -222.29689 -222.29689 -0.0040285128 -0.0011782598 -0.018232117 0.0073248378 -222.29689 0 47400 -222.29689 -222.29689 -0.001679533 0.0084161732 -0.0058200158 -0.0076347562 -222.29689 0 47500 -222.29689 -222.29689 7.1321294e-05 0.0010671718 0.00076684887 -0.0016200567 -222.29689 0 47600 -222.29689 -222.29689 2.6339862e-05 0.00072336157 -0.00023347328 -0.0004108687 -222.29689 0 47691 -222.29689 -222.29689 -4.5247574e-08 -5.1121175e-07 1.3898505e-07 2.3648398e-07 -222.29689 0 Loop time of 12.7359 on 1 procs for 1255 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.296200202 -222.296885483 -222.296885483 Force two-norm initial, final = 0.46621 1.34096e-09 Force max component initial, final = 0.360427 1.12796e-09 Final line search alpha, max atom move = 1 1.12796e-09 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.216 | 11.216 | 11.216 | 0.0 | 88.06 Neigh | 0.37318 | 0.37318 | 0.37318 | 0.0 | 2.93 Comm | 0.27105 | 0.27105 | 0.27105 | 0.0 | 2.13 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.022857 | 0.022857 | 0.022857 | 0.0 | 0.18 Other | | 0.8528 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 47691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47691 -222.27712 -222.27712 13.488989 -72.613403 38.455715 74.624655 -222.27712 0 47700 -222.27726 -222.27726 -23.407383 -37.053964 12.444896 -45.613079 -222.27726 0 47800 -222.2773 -222.2773 -2.1521977 -1.2106521 -4.1808792 -1.0650617 -222.2773 0 47900 -222.2773 -222.2773 0.1489198 0.31462165 -0.066856854 0.19899459 -222.2773 0 48000 -222.2773 -222.2773 0.65655413 0.71499962 0.010042498 1.2446203 -222.2773 0 48100 -222.2773 -222.2773 0.00041960511 0.00092642259 -0.0010095805 0.0013419732 -222.2773 0 48200 -222.2773 -222.2773 8.6445468e-05 -0.00015884586 -0.0004229126 0.00084109486 -222.2773 0 48300 -222.2773 -222.2773 1.0132756e-07 -1.5792537e-07 2.5197355e-07 2.0993451e-07 -222.2773 0 48400 -222.2773 -222.2773 1.6654812e-08 2.4456849e-08 1.7699059e-08 7.8085267e-09 -222.2773 0 48500 -222.2773 -222.2773 -1.1274859e-09 -1.5275997e-09 4.4396316e-09 -6.2944897e-09 -222.2773 0 48600 -222.2773 -222.2773 -1.7920087e-09 -6.2937784e-09 -3.2241988e-09 4.141951e-09 -222.2773 0 48610 -222.2773 -222.2773 -3.3347911e-09 4.324868e-09 -1.2271695e-08 -2.0575466e-09 -222.2773 0 Loop time of 9.19774 on 1 procs for 919 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.27712103 -222.277302224 -222.277302224 Force two-norm initial, final = 0.248351 2.91634e-11 Force max component initial, final = 0.164635 2.70731e-11 Final line search alpha, max atom move = 1 2.70731e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0521 | 8.0521 | 8.0521 | 0.0 | 87.54 Neigh | 0.27648 | 0.27648 | 0.27648 | 0.0 | 3.01 Comm | 0.17096 | 0.17096 | 0.17096 | 0.0 | 1.86 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0017395 | 0.0017395 | 0.0017395 | 0.0 | 0.02 Other | | 0.6962 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 58 Dangerous builds = 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 : 48610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48610 -222.26979 -222.26979 14.722469 -24.529625 35.917891 32.779141 -222.26979 0 48700 -222.26984 -222.26984 -0.55507495 -0.98775266 -0.20510079 -0.4723714 -222.26984 0 48800 -222.26984 -222.26984 0.2012184 0.7679333 -0.39348515 0.22920704 -222.26984 0 48900 -222.26984 -222.26984 -0.32382978 -0.38485314 -0.66893763 0.08230144 -222.26984 0 49000 -222.26984 -222.26984 -0.00081901662 0.0039313934 0.002391778 -0.0087802212 -222.26984 0 49041 -222.26984 -222.26984 -0.0075735721 -0.014376633 -0.0028573766 -0.0054867062 -222.26984 0 Loop time of 4.32111 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.269794685 -222.26983837 -222.26983837 Force two-norm initial, final = 0.121861 3.65759e-05 Force max component initial, final = 0.0792438 3.17209e-05 Final line search alpha, max atom move = 1 3.17209e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.72 | 3.72 | 3.72 | 0.0 | 86.09 Neigh | 0.15357 | 0.15357 | 0.15357 | 0.0 | 3.55 Comm | 0.078101 | 0.078101 | 0.078101 | 0.0 | 1.81 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.02 Other | | 0.3685 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 30 Dangerous builds = 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 : 49041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49041 -222.27473 -222.27473 -11.648262 12.226616 -25.491013 -21.68039 -222.27473 0 49100 -222.27475 -222.27475 0.61414485 0.56372808 0.60168336 0.67702311 -222.27475 0 49200 -222.27475 -222.27475 0.25154195 0.2742836 0.063726404 0.41661583 -222.27475 0 49300 -222.27475 -222.27475 -0.013248081 -0.011108256 -0.02640833 -0.0022276574 -222.27475 0 49400 -222.27475 -222.27475 0.036400809 0.040727558 0.029710736 0.038764132 -222.27475 0 49500 -222.27475 -222.27475 6.6415274e-07 1.9381545e-06 -2.7996997e-06 2.8540035e-06 -222.27475 0 49582 -222.27475 -222.27475 -3.4974721e-09 5.1861144e-08 2.4810257e-08 -8.7163818e-08 -222.27475 0 Loop time of 5.33675 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274727402 -222.27474964 -222.27474964 Force two-norm initial, final = 0.0798769 2.02728e-09 Force max component initial, final = 0.0562416 4.92459e-10 Final line search alpha, max atom move = 1 4.92459e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.824 | 4.824 | 4.824 | 0.0 | 90.39 Neigh | 0.024044 | 0.024044 | 0.024044 | 0.0 | 0.45 Comm | 0.11373 | 0.11373 | 0.11373 | 0.0 | 2.13 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.02 Other | | 0.3737 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 49582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49582 -222.29193 -222.29193 -3.6265879 59.92583 -24.736948 -46.068646 -222.29193 0 49600 -222.29202 -222.29202 -3.3576235 5.1172622 -8.1110471 -7.0790857 -222.29202 0 49700 -222.29203 -222.29203 -0.14269306 -0.12267636 0.10009342 -0.40549625 -222.29203 0 49800 -222.29203 -222.29203 0.0086608824 -0.059276111 0.0028969673 0.082361791 -222.29203 0 49900 -222.29203 -222.29203 -0.034593335 -0.039571176 -0.016207365 -0.048001465 -222.29203 0 50000 -222.29203 -222.29203 -0.0026448272 -0.016068907 -0.0068471218 0.014981547 -222.29203 0 50084 -222.29203 -222.29203 -2.1834579e-05 -1.6308628e-05 -1.2418743e-05 -3.6776365e-05 -222.29203 0 Loop time of 5.05794 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 = -222.29192783 -222.292029027 -222.292029027 Force two-norm initial, final = 0.178524 1.46282e-07 Force max component initial, final = 0.132212 8.11421e-08 Final line search alpha, max atom move = 1 8.11421e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4586 | 4.4586 | 4.4586 | 0.0 | 88.15 Neigh | 0.078571 | 0.078571 | 0.078571 | 0.0 | 1.55 Comm | 0.21539 | 0.21539 | 0.21539 | 0.0 | 4.26 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.02 Other | | 0.3043 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 50084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50084 -222.32008 -222.32008 -7.9074695 101.52669 -40.134836 -85.114259 -222.32008 0 50100 -222.32034 -222.32034 -0.47979131 -1.500126 11.474094 -11.413342 -222.32034 0 50200 -222.3204 -222.3204 -5.5211867 -4.9564214 -6.0019345 -5.6052042 -222.3204 0 50300 -222.32041 -222.32041 -0.17305821 -0.29741398 1.1471861 -1.3689467 -222.32041 0 50400 -222.32041 -222.32041 0.0059257479 0.038438475 0.008991943 -0.029653174 -222.32041 0 50500 -222.32041 -222.32041 -0.0010490117 -0.0011207575 -0.0011350209 -0.00089125656 -222.32041 0 50600 -222.32041 -222.32041 -0.00010366883 0.00041409979 -0.00030965583 -0.00041545045 -222.32041 0 50663 -222.32041 -222.32041 2.3232597e-05 5.6429074e-05 0.00011597765 -0.00010270893 -222.32041 0 Loop time of 6.25966 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 = -222.320077007 -222.320414962 -222.320414962 Force two-norm initial, final = 0.310251 3.90705e-07 Force max component initial, final = 0.223992 2.55879e-07 Final line search alpha, max atom move = 1 2.55879e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1994 | 5.1994 | 5.1994 | 0.0 | 83.06 Neigh | 0.58657 | 0.58657 | 0.58657 | 0.0 | 9.37 Comm | 0.17958 | 0.17958 | 0.17958 | 0.0 | 2.87 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.02 Other | | 0.2928 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 156 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 : 50663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50663 -222.35673 -222.35673 -36.909831 113.74938 -100.26991 -124.20897 -222.35673 0 50700 -222.35729 -222.35729 -1.309968 -3.4517049 1.2514718 -1.7296709 -222.35729 0 50800 -222.35732 -222.35732 1.3166943 1.7716879 -1.0753716 3.2537666 -222.35732 0 50900 -222.35732 -222.35732 -0.247426 -0.075555124 -0.66447204 -0.0022508429 -222.35732 0 51000 -222.35733 -222.35733 -0.56724465 0.020101524 -0.9044288 -0.81740667 -222.35733 0 51100 -222.35733 -222.35733 0.031128283 0.073060836 0.10909575 -0.088771734 -222.35733 0 51200 -222.35733 -222.35733 0.021974577 0.0059259276 0.031490424 0.028507378 -222.35733 0 51299 -222.35733 -222.35733 -0.00014020276 -0.0004549524 0.00038104153 -0.00034669741 -222.35733 0 Loop time of 6.46022 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.356733184 -222.357326408 -222.357326408 Force two-norm initial, final = 0.438896 1.85303e-06 Force max component initial, final = 0.274019 1.0034e-06 Final line search alpha, max atom move = 1 1.0034e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6153 | 5.6153 | 5.6153 | 0.0 | 86.92 Neigh | 0.19164 | 0.19164 | 0.19164 | 0.0 | 2.97 Comm | 0.20578 | 0.20578 | 0.20578 | 0.0 | 3.19 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.02 Other | | 0.4461 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 51299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51299 -222.39823 -222.39823 -41.474017 144.66602 -129.19996 -139.88811 -222.39823 0 51300 -222.39833 -222.39833 37.75111 57.044769 7.8020158 48.406544 -222.39833 0 51400 -222.39898 -222.39898 -0.6717226 -2.0915057 -1.2587698 1.3351077 -222.39898 0 51500 -222.39899 -222.39899 -0.054590434 -0.18827347 1.1440176 -1.1195155 -222.39899 0 51600 -222.39899 -222.39899 -0.19886256 0.094141301 0.62620278 -1.3169318 -222.39899 0 51700 -222.39899 -222.39899 -0.32099456 -0.54232085 0.0087254539 -0.42938829 -222.39899 0 51800 -222.39899 -222.39899 0.078303942 0.0019435106 0.10695823 0.12601009 -222.39899 0 51900 -222.39899 -222.39899 -0.0035029651 -0.0017009266 -0.0043240656 -0.0044839031 -222.39899 0 52000 -222.39899 -222.39899 0.0020000987 -0.0036063169 0.0029509457 0.0066556671 -222.39899 0 52100 -222.39899 -222.39899 -5.1246704e-06 -7.9451589e-06 -2.6287035e-06 -4.8001489e-06 -222.39899 0 52200 -222.39899 -222.39899 -9.4794294e-09 3.8711433e-10 -1.2009469e-08 -1.6815934e-08 -222.39899 0 52300 -222.39899 -222.39899 2.0899839e-09 1.4593292e-09 4.0246749e-10 4.4081549e-09 -222.39899 0 52334 -222.39899 -222.39899 5.2080365e-10 4.6516897e-10 1.2791695e-10 9.6932501e-10 -222.39899 0 Loop time of 10.4284 on 1 procs for 1035 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.398228261 -222.398988027 -222.398988027 Force two-norm initial, final = 0.534135 2.92853e-12 Force max component initial, final = 0.31912 2.13837e-12 Final line search alpha, max atom move = 1 2.13837e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3363 | 9.3363 | 9.3363 | 0.0 | 89.53 Neigh | 0.29912 | 0.29912 | 0.29912 | 0.0 | 2.87 Comm | 0.21633 | 0.21633 | 0.21633 | 0.0 | 2.07 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0020037 | 0.0020037 | 0.0020037 | 0.0 | 0.02 Other | | 0.5743 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 75 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 : 52334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52334 -222.4391 -222.4391 -12.969011 206.48216 -135.25516 -110.13404 -222.4391 0 52400 -222.43984 -222.43984 2.0246569 1.6136357 3.9942806 0.46605441 -222.43984 0 52500 -222.43986 -222.43986 0.16650355 -0.2375394 0.52911157 0.20793848 -222.43986 0 52600 -222.43986 -222.43986 0.027768827 -0.135695 0.045959864 0.17304162 -222.43986 0 52700 -222.43986 -222.43986 0.0041073558 0.0001227792 0.0026210634 0.0095782248 -222.43986 0 52729 -222.43986 -222.43986 0.00048065644 0.0018913979 0.001251467 -0.0017008957 -222.43986 0 Loop time of 4.19273 on 1 procs for 395 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.439103043 -222.439856073 -222.439856073 Force two-norm initial, final = 0.601066 1.68322e-05 Force max component initial, final = 0.455434 4.17008e-06 Final line search alpha, max atom move = 1 4.17008e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4818 | 3.4818 | 3.4818 | 0.0 | 83.04 Neigh | 0.31024 | 0.31024 | 0.31024 | 0.0 | 7.40 Comm | 0.080153 | 0.080153 | 0.080153 | 0.0 | 1.91 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.021155 | 0.021155 | 0.021155 | 0.0 | 0.50 Other | | 0.2993 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 52729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52729 -222.47298 -222.47298 -5.8273392 218.84338 -153.21083 -83.114572 -222.47298 0 52800 -222.47345 -222.47345 -0.56562252 -0.55175663 -0.88190514 -0.2632058 -222.47345 0 52900 -222.47346 -222.47346 0.53052622 -0.0017626108 0.86407727 0.72926399 -222.47346 0 53000 -222.47346 -222.47346 -0.073129149 -0.21444353 0.073790327 -0.078734248 -222.47346 0 53100 -222.47346 -222.47346 0.035603502 0.21381593 -0.37712298 0.27011755 -222.47346 0 53200 -222.47346 -222.47346 -0.031501245 -0.12947478 0.013305829 0.021665212 -222.47346 0 53300 -222.47346 -222.47346 -0.00054288979 -0.0008102875 0.0031335681 -0.0039519499 -222.47346 0 53400 -222.47346 -222.47346 -0.00035745213 -0.00054923465 -0.00014477636 -0.00037834538 -222.47346 0 53448 -222.47346 -222.47346 7.1802146e-08 1.130837e-06 2.7308487e-06 -3.6462792e-06 -222.47346 0 Loop time of 7.12466 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.472981659 -222.473456085 -222.473456085 Force two-norm initial, final = 0.62012 2.63845e-08 Force max component initial, final = 0.482651 8.04248e-09 Final line search alpha, max atom move = 1 8.04248e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2632 | 6.2632 | 6.2632 | 0.0 | 87.91 Neigh | 0.22559 | 0.22559 | 0.22559 | 0.0 | 3.17 Comm | 0.11362 | 0.11362 | 0.11362 | 0.0 | 1.59 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0014288 | 0.0014288 | 0.0014288 | 0.0 | 0.02 Other | | 0.5206 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 53448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53448 -222.49166 -222.49166 -4.5452332 213.60407 -179.94871 -47.291059 -222.49166 0 53500 -222.49192 -222.49192 -2.9221552 -2.5750451 1.6324844 -7.8239049 -222.49192 0 53600 -222.49192 -222.49192 0.13843706 0.19765806 0.040361882 0.17729125 -222.49192 0 53700 -222.49192 -222.49192 0.053512233 0.082296184 0.069345164 0.0088953513 -222.49192 0 53800 -222.49192 -222.49192 0.0095037163 0.040428701 0.033546532 -0.045464084 -222.49192 0 53900 -222.49192 -222.49192 -0.0012839072 -0.0020346494 -0.00069852677 -0.0011185452 -222.49192 0 54000 -222.49192 -222.49192 -1.6008292e-07 9.8673658e-08 2.2762898e-08 -6.016853e-07 -222.49192 0 54100 -222.49192 -222.49192 1.0493105e-08 4.7599277e-08 2.5428782e-08 -4.1548745e-08 -222.49192 0 54200 -222.49192 -222.49192 1.7406906e-08 2.8739986e-08 -1.085439e-08 3.4335123e-08 -222.49192 0 54265 -222.49192 -222.49192 1.9203882e-10 7.6360335e-10 5.2657526e-10 -7.1406216e-10 -222.49192 0 Loop time of 8.11938 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.491658485 -222.491920456 -222.491920456 Force two-norm initial, final = 0.625704 4.30278e-12 Force max component initial, final = 0.471088 1.68341e-12 Final line search alpha, max atom move = 1 1.68341e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1584 | 7.1584 | 7.1584 | 0.0 | 88.16 Neigh | 0.077502 | 0.077502 | 0.077502 | 0.0 | 0.95 Comm | 0.24708 | 0.24708 | 0.24708 | 0.0 | 3.04 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.02 Other | | 0.6346 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 54265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54265 -222.48714 -222.48714 4.8203401 179.35926 -182.4975 17.599268 -222.48714 0 54300 -222.4873 -222.4873 0.069553514 -2.2295353 -1.0087189 3.4469147 -222.4873 0 54400 -222.4873 -222.4873 -0.54926789 -0.91173318 -0.64987448 -0.086195993 -222.4873 0 54500 -222.4873 -222.4873 0.06706838 -0.074694895 -0.14928221 0.42518224 -222.4873 0 54600 -222.4873 -222.4873 0.073542781 0.22081828 -0.032323084 0.032133145 -222.4873 0 54700 -222.4873 -222.4873 0.0065442546 0.0057759184 0.0072873996 0.0065694459 -222.4873 0 54800 -222.4873 -222.4873 0.0013829176 -0.0005054052 -0.0036588472 0.0083130052 -222.4873 0 54900 -222.4873 -222.4873 0.00050069585 0.0031579457 -0.0020027451 0.00034688695 -222.4873 0 55000 -222.4873 -222.4873 1.1024046e-06 -5.4689613e-07 -6.1931855e-06 1.0047295e-05 -222.4873 0 55073 -222.4873 -222.4873 -3.1764652e-08 -2.544549e-08 -2.8308829e-08 -4.1539637e-08 -222.4873 0 Loop time of 7.91858 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.487139874 -222.487303985 -222.487303985 Force two-norm initial, final = 0.565932 1.87534e-10 Force max component initial, final = 0.402481 9.16108e-11 Final line search alpha, max atom move = 1 9.16108e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0183 | 7.0183 | 7.0183 | 0.0 | 88.63 Neigh | 0.052033 | 0.052033 | 0.052033 | 0.0 | 0.66 Comm | 0.28697 | 0.28697 | 0.28697 | 0.0 | 3.62 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 0.02 Other | | 0.5595 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 55073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55073 -222.45414 -222.45414 19.248242 130.6504 -176.78236 103.87668 -222.45414 0 55100 -222.45461 -222.45461 -10.131496 8.2891775 -21.009141 -17.674525 -222.45461 0 55200 -222.45464 -222.45464 0.033917948 8.4299085 -3.9958896 -4.3322651 -222.45464 0 55300 -222.45464 -222.45464 0.0047619233 0.0067630503 0.032274856 -0.024752136 -222.45464 0 55400 -222.45464 -222.45464 0.0021633174 0.0042344325 -0.00053782115 0.0027933408 -222.45464 0 55500 -222.45464 -222.45464 1.4043062e-05 -0.00011595596 -2.0693354e-05 0.00017877851 -222.45464 0 55502 -222.45464 -222.45464 0.0010838897 0.0011516523 0.0010326193 0.0010673974 -222.45464 0 Loop time of 4.4438 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.454142925 -222.454642544 -222.454642544 Force two-norm initial, final = 0.540263 4.21713e-06 Force max component initial, final = 0.389881 2.53943e-06 Final line search alpha, max atom move = 1 2.53943e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7977 | 3.7977 | 3.7977 | 0.0 | 85.46 Neigh | 0.21989 | 0.21989 | 0.21989 | 0.0 | 4.95 Comm | 0.1125 | 0.1125 | 0.1125 | 0.0 | 2.53 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.02 Other | | 0.3128 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 55502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55502 -222.39089 -222.39089 35.66431 86.277971 -180.36463 201.07959 -222.39089 0 55600 -222.39244 -222.39244 9.8267821 13.456716 -7.1431654 23.166795 -222.39244 0 55700 -222.39245 -222.39245 -0.23855028 -0.82919873 -0.24055461 0.35410249 -222.39245 0 55800 -222.39245 -222.39245 0.026585013 -1.1703193 0.57561376 0.67446055 -222.39245 0 55900 -222.39245 -222.39245 -0.21236674 -0.034020223 -0.31267006 -0.29040994 -222.39245 0 55990 -222.39245 -222.39245 0.0014063608 0.015860858 -0.010163953 -0.0014778228 -222.39245 0 Loop time of 5.19576 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 = -222.390887558 -222.392450264 -222.392450264 Force two-norm initial, final = 0.638143 4.94685e-05 Force max component initial, final = 0.443486 3.49798e-05 Final line search alpha, max atom move = 1 3.49798e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3774 | 4.3774 | 4.3774 | 0.0 | 84.25 Neigh | 0.34055 | 0.34055 | 0.34055 | 0.0 | 6.55 Comm | 0.12092 | 0.12092 | 0.12092 | 0.0 | 2.33 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.02 Other | | 0.3558 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 55990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55990 -222.30095 -222.30095 83.385617 70.075476 -159.06742 339.1488 -222.30095 0 56000 -222.30382 -222.30382 -17.864005 -56.434665 40.44018 -37.597529 -222.30382 0 56100 -222.30458 -222.30458 -1.7562267 -3.7044547 2.3945771 -3.9588025 -222.30458 0 56200 -222.30459 -222.30459 -0.24614769 -1.6959409 0.70103022 0.25646761 -222.30459 0 56300 -222.30459 -222.30459 -0.17694785 0.54316762 -1.4461683 0.37215719 -222.30459 0 56400 -222.30459 -222.30459 0.014242465 0.024171021 -0.086968361 0.10552473 -222.30459 0 56500 -222.30459 -222.30459 -0.019621527 -0.021083965 0.012266051 -0.050046669 -222.30459 0 56600 -222.30459 -222.30459 -0.0087437212 -0.010317774 -0.024440971 0.0085275809 -222.30459 0 56700 -222.30459 -222.30459 0.0026453581 0.0016855322 0.0029734441 0.0032770982 -222.30459 0 56767 -222.30459 -222.30459 -0.00057372292 -0.00085369728 -0.00042278161 -0.00044468988 -222.30459 0 Loop time of 7.95296 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.30095359 -222.304589991 -222.304589991 Force two-norm initial, final = 0.862255 4.50865e-06 Force max component initial, final = 0.748077 1.88331e-06 Final line search alpha, max atom move = 1 1.88331e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0196 | 7.0196 | 7.0196 | 0.0 | 88.26 Neigh | 0.28057 | 0.28057 | 0.28057 | 0.0 | 3.53 Comm | 0.18754 | 0.18754 | 0.18754 | 0.0 | 2.36 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0015056 | 0.0015056 | 0.0015056 | 0.0 | 0.02 Other | | 0.4636 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 56767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56767 -222.19035 -222.19035 106.26527 -12.508692 -122.67872 453.98321 -222.19035 0 56800 -222.19526 -222.19526 -10.231288 -10.040127 -5.8239945 -14.829741 -222.19526 0 56900 -222.19608 -222.19608 -0.33036117 -0.057405951 0.77954206 -1.7132196 -222.19608 0 57000 -222.19611 -222.19611 -0.68065711 0.36660995 -3.5733319 1.1647506 -222.19611 0 57100 -222.19611 -222.19611 -0.089294074 0.10320666 -0.10308942 -0.26799946 -222.19611 0 57200 -222.19611 -222.19611 -0.029543716 0.028279877 -0.2492736 0.13236258 -222.19611 0 57300 -222.19611 -222.19611 -0.027929577 -0.044815651 -0.02293134 -0.01604174 -222.19611 0 57400 -222.19611 -222.19611 0.0018149356 0.0032871801 0.0019606755 0.0001969511 -222.19611 0 57500 -222.19611 -222.19611 8.263515e-07 -5.8497648e-06 2.3411899e-06 5.9876294e-06 -222.19611 0 57600 -222.19611 -222.19611 4.432934e-08 2.2660725e-07 -6.1403025e-08 -3.22162e-08 -222.19611 0 57649 -222.19611 -222.19611 -4.2333891e-09 2.7661809e-08 1.31293e-08 -5.3491276e-08 -222.19611 0 Loop time of 9.10522 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.190345138 -222.196112822 -222.196112822 Force two-norm initial, final = 1.06588 1.36889e-10 Force max component initial, final = 1.00159 1.17987e-10 Final line search alpha, max atom move = 1 1.17987e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.723 | 7.723 | 7.723 | 0.0 | 84.82 Neigh | 0.52354 | 0.52354 | 0.52354 | 0.0 | 5.75 Comm | 0.075197 | 0.075197 | 0.075197 | 0.0 | 0.83 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.042443 | 0.042443 | 0.042443 | 0.0 | 0.47 Other | | 0.7407 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 121 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 : 57649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57649 -222.06511 -222.06511 131.33844 -37.692894 -98.849711 530.55793 -222.06511 0 57700 -222.07231 -222.07231 35.975011 10.092237 42.281022 55.551774 -222.07231 0 57800 -222.07263 -222.07263 -0.72424166 -5.2405277 2.02731 1.0404927 -222.07263 0 57900 -222.07264 -222.07264 -0.83702711 1.0199625 -2.5691678 -0.96187595 -222.07264 0 58000 -222.07264 -222.07264 -0.060441129 -0.036887815 -0.085483037 -0.058952535 -222.07264 0 58100 -222.07264 -222.07264 -0.0012605882 0.0021247596 -0.010890105 0.004983581 -222.07264 0 58200 -222.07264 -222.07264 -1.2771147e-05 0.0009043319 2.0247229e-05 -0.00096289257 -222.07264 0 58300 -222.07264 -222.07264 -1.7756649e-06 -3.3086682e-05 -2.0522907e-05 4.8282594e-05 -222.07264 0 58331 -222.07264 -222.07264 2.7735632e-07 -3.5564408e-06 4.7109512e-06 -3.2244149e-07 -222.07264 0 Loop time of 7.10765 on 1 procs for 682 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.065107474 -222.072639556 -222.072639556 Force two-norm initial, final = 1.2262 1.3836e-08 Force max component initial, final = 1.17085 1.04005e-08 Final line search alpha, max atom move = 1 1.04005e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1031 | 6.1031 | 6.1031 | 0.0 | 85.87 Neigh | 0.40675 | 0.40675 | 0.40675 | 0.0 | 5.72 Comm | 0.19338 | 0.19338 | 0.19338 | 0.0 | 2.72 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.02 Other | | 0.4029 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58331 -221.93372 -221.93372 141.14841 -71.863706 -76.84595 572.1549 -221.93372 0 58400 -221.94202 -221.94202 -6.3929041 -5.0943839 -1.4436185 -12.64071 -221.94202 0 58500 -221.94215 -221.94215 2.0282913 2.939697 2.1550417 0.99013517 -221.94215 0 58600 -221.94216 -221.94216 -0.45180524 -0.27908381 -0.38180332 -0.6945286 -221.94216 0 58700 -221.94216 -221.94216 -0.13821561 -0.63308634 0.58814882 -0.36970933 -221.94216 0 58800 -221.94216 -221.94216 0.086748456 0.13930565 -0.19668582 0.31762554 -221.94216 0 58900 -221.94216 -221.94216 -0.0014652765 -0.0040210599 -0.0032053785 0.0028306089 -221.94216 0 59000 -221.94216 -221.94216 -0.00012548079 0.00043717858 -6.8571014e-05 -0.00074504993 -221.94216 0 59100 -221.94216 -221.94216 -8.7451573e-08 6.5706962e-06 1.3386864e-06 -8.1717373e-06 -221.94216 0 59196 -221.94216 -221.94216 5.5333757e-09 3.561281e-09 1.1858016e-08 1.1808298e-09 -221.94216 0 Loop time of 8.90239 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.93372075 -221.942158374 -221.942158374 Force two-norm initial, final = 1.31821 2.84194e-11 Force max component initial, final = 1.26308 2.61878e-11 Final line search alpha, max atom move = 1 2.61878e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5297 | 7.5297 | 7.5297 | 0.0 | 84.58 Neigh | 0.48939 | 0.48939 | 0.48939 | 0.0 | 5.50 Comm | 0.24164 | 0.24164 | 0.24164 | 0.0 | 2.71 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.017956 | 0.017956 | 0.017956 | 0.0 | 0.20 Other | | 0.6235 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 131 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 : 59196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59196 -221.80329 -221.80329 143.1071 -95.109649 -57.955284 582.38623 -221.80329 0 59200 -221.80847 -221.80847 -462.49683 -380.33132 -628.68777 -378.47141 -221.80847 0 59300 -221.8117 -221.8117 -3.7307253 -0.2120967 -11.73094 0.75086096 -221.8117 0 59400 -221.81175 -221.81175 5.01031 5.5926603 4.204318 5.2339517 -221.81175 0 59500 -221.81176 -221.81176 1.503097 1.5708188 0.87686187 2.0616103 -221.81176 0 59600 -221.81176 -221.81176 -0.42472837 -0.94163109 -0.22720932 -0.10534469 -221.81176 0 59700 -221.81176 -221.81176 -0.060934849 -0.10771374 -0.099827407 0.024736599 -221.81176 0 59800 -221.81176 -221.81176 -0.0012869091 0.00016055868 -0.0015872565 -0.0024340296 -221.81176 0 59900 -221.81176 -221.81176 -0.0001846837 -0.0040422096 0.0052807776 -0.0017926191 -221.81176 0 60000 -221.81176 -221.81176 3.6369308e-07 -5.1135152e-07 -3.8530491e-06 5.4554799e-06 -221.81176 0 60022 -221.81176 -221.81176 8.0233792e-07 9.724095e-07 1.0086981e-06 4.2590622e-07 -221.81176 0 Loop time of 8.86159 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.803288549 -221.811759543 -221.811759543 Force two-norm initial, final = 1.34301 4.67353e-09 Force max component initial, final = 1.28616 2.22847e-09 Final line search alpha, max atom move = 1 2.22847e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4147 | 7.4147 | 7.4147 | 0.0 | 83.67 Neigh | 0.67052 | 0.67052 | 0.67052 | 0.0 | 7.57 Comm | 0.17013 | 0.17013 | 0.17013 | 0.0 | 1.92 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.02 Other | | 0.6044 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 178 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 : 60022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60022 -221.67926 -221.67926 138.52316 -107.41849 -42.51759 565.50556 -221.67926 0 60100 -221.68693 -221.68693 -5.0354074 -0.88940277 -1.0997261 -13.117093 -221.68693 0 60200 -221.68705 -221.68705 -1.1378772 -1.5069301 -0.54076901 -1.3659326 -221.68705 0 60300 -221.68705 -221.68705 0.21175227 0.1623162 0.086431384 0.38650924 -221.68705 0 60400 -221.68705 -221.68705 -0.0085018382 0.066537562 0.031458978 -0.12350205 -221.68705 0 60500 -221.68705 -221.68705 -2.5589032e-05 -8.566234e-05 -4.18122e-05 5.0707444e-05 -221.68705 0 60600 -221.68705 -221.68705 -2.4671974e-06 -1.3835063e-06 -3.8743967e-06 -2.1436893e-06 -221.68705 0 60700 -221.68705 -221.68705 -9.5452421e-08 -1.3882052e-07 -3.9906979e-08 -1.0762976e-07 -221.68705 0 60800 -221.68705 -221.68705 7.9911102e-09 4.2658931e-09 8.1617784e-09 1.1545659e-08 -221.68705 0 60809 -221.68705 -221.68705 -5.0068075e-09 -6.326428e-09 -5.7646177e-09 -2.9293767e-09 -221.68705 0 Loop time of 8.08731 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.679263564 -221.687050208 -221.687050208 Force two-norm initial, final = 1.30679 2.66786e-11 Force max component initial, final = 1.24938 1.39854e-11 Final line search alpha, max atom move = 1 1.39854e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8704 | 6.8704 | 6.8704 | 0.0 | 84.95 Neigh | 0.4402 | 0.4402 | 0.4402 | 0.0 | 5.44 Comm | 0.21336 | 0.21336 | 0.21336 | 0.0 | 2.64 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.017847 | 0.017847 | 0.017847 | 0.0 | 0.22 Other | | 0.5453 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60809 -221.56547 -221.56547 128.94138 -110.02352 -30.316862 527.16453 -221.56547 0 60900 -221.57196 -221.57196 -1.8614209 -4.9712359 5.5558822 -6.168909 -221.57196 0 61000 -221.5721 -221.5721 -0.48674902 -2.689552 3.1271133 -1.8978084 -221.5721 0 61100 -221.5721 -221.5721 1.1802473 0.63739045 0.72260159 2.18075 -221.5721 0 61200 -221.5721 -221.5721 0.19304815 -0.30187915 0.84312565 0.037897942 -221.5721 0 61300 -221.5721 -221.5721 -0.20409567 -0.22215669 -0.14779678 -0.24233355 -221.5721 0 61400 -221.5721 -221.5721 0.10784589 0.06903752 0.093186235 0.16131391 -221.5721 0 61500 -221.5721 -221.5721 0.0018415228 0.00012387796 0.00042757871 0.0049731117 -221.5721 0 61600 -221.5721 -221.5721 4.9431677e-05 8.0162027e-05 -1.3996528e-05 8.2129533e-05 -221.5721 0 61700 -221.5721 -221.5721 2.9613818e-06 3.0434031e-05 3.0757534e-06 -2.4625639e-05 -221.5721 0 61800 -221.5721 -221.5721 2.3647946e-08 6.1008119e-08 -4.8211575e-09 1.4756876e-08 -221.5721 0 61884 -221.5721 -221.5721 2.6485801e-10 -8.770019e-11 7.5402336e-11 8.0687189e-10 -221.5721 0 Loop time of 11.1151 on 1 procs for 1075 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.565466208 -221.572101829 -221.572101829 Force two-norm initial, final = 1.22075 2.91955e-12 Force max component initial, final = 1.16515 1.78318e-12 Final line search alpha, max atom move = 1 1.78318e-12 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5104 | 9.5104 | 9.5104 | 0.0 | 85.56 Neigh | 0.54496 | 0.54496 | 0.54496 | 0.0 | 4.90 Comm | 0.26667 | 0.26667 | 0.26667 | 0.0 | 2.40 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.018454 | 0.018454 | 0.018454 | 0.0 | 0.17 Other | | 0.7743 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 149 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 : 61884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61884 -221.46448 -221.46448 108.83445 -118.81865 -24.534942 469.85694 -221.46448 0 61900 -221.46888 -221.46888 7.5302213 18.1497 4.6894007 -0.24843705 -221.46888 0 62000 -221.46967 -221.46967 -1.7406907 1.1422121 1.3818131 -7.7460974 -221.46967 0 62100 -221.46968 -221.46968 0.50219167 -0.28054045 0.95545074 0.83166471 -221.46968 0 62200 -221.46968 -221.46968 -0.049084199 -0.38717305 0.53110918 -0.29118872 -221.46968 0 62300 -221.46968 -221.46968 -0.18381265 -0.26286961 -0.26021255 -0.028355803 -221.46968 0 62400 -221.46968 -221.46968 -0.26257342 -0.35333866 -0.27971105 -0.15467055 -221.46968 0 62500 -221.46968 -221.46968 0.0081650628 0.079133294 0.080135091 -0.1347732 -221.46968 0 62600 -221.46968 -221.46968 -0.084736796 -0.0028731186 -0.16301378 -0.08832349 -221.46968 0 62700 -221.46968 -221.46968 0.0040212874 0.0029365656 0.004707762 0.0044195348 -221.46968 0 62744 -221.46968 -221.46968 3.1333113e-05 -0.0008681703 0.0013441009 -0.00038193128 -221.46968 0 Loop time of 8.84926 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.464480656 -221.469683714 -221.469683714 Force two-norm initial, final = 1.09763 3.66465e-06 Force max component initial, final = 1.03889 2.97275e-06 Final line search alpha, max atom move = 1 2.97275e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5736 | 7.5736 | 7.5736 | 0.0 | 85.58 Neigh | 0.44563 | 0.44563 | 0.44563 | 0.0 | 5.04 Comm | 0.22062 | 0.22062 | 0.22062 | 0.0 | 2.49 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.0016758 | 0.0016758 | 0.0016758 | 0.0 | 0.02 Other | | 0.6075 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62744 -221.37871 -221.37871 85.122531 -123.47525 -22.130336 400.97318 -221.37871 0 62800 -221.38232 -221.38232 8.2310227 20.572308 -2.5693181 6.6900784 -221.38232 0 62900 -221.38246 -221.38246 -0.83148932 -8.7847748 8.3481623 -2.0578554 -221.38246 0 63000 -221.38247 -221.38247 -0.03529437 0.64885522 -0.33010772 -0.42463061 -221.38247 0 63100 -221.38247 -221.38247 -0.014571759 0.073372283 -0.085784942 -0.031302619 -221.38247 0 63142 -221.38247 -221.38247 -0.00073504209 -0.0043425369 0.016100741 -0.01396333 -221.38247 0 Loop time of 4.3248 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.378714041 -221.382466618 -221.382466618 Force two-norm initial, final = 0.949536 4.90459e-05 Force max component initial, final = 0.886891 3.56203e-05 Final line search alpha, max atom move = 1 3.56203e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6185 | 3.6185 | 3.6185 | 0.0 | 83.67 Neigh | 0.36545 | 0.36545 | 0.36545 | 0.0 | 8.45 Comm | 0.077078 | 0.077078 | 0.077078 | 0.0 | 1.78 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.02 Other | | 0.2629 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 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 : 63142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63142 -221.30915 -221.30915 73.520576 -96.523644 -14.095006 331.18038 -221.30915 0 63200 -221.3116 -221.3116 -9.6490652 4.3727982 -36.528052 3.2080584 -221.3116 0 63300 -221.31168 -221.31168 -0.44266043 -1.8066333 -1.7468795 2.2255316 -221.31168 0 63400 -221.31168 -221.31168 -0.53939042 -0.93674337 0.11042882 -0.79185672 -221.31168 0 63500 -221.31168 -221.31168 0.00016224466 -0.0014902007 0.0025045115 -0.00052757684 -221.31168 0 63600 -221.31168 -221.31168 -0.00010028498 -8.5379193e-05 -8.1296174e-05 -0.00013417958 -221.31168 0 63700 -221.31168 -221.31168 -2.7136698e-06 -5.7711604e-06 -1.2313997e-05 9.9441485e-06 -221.31168 0 63797 -221.31168 -221.31168 -1.824806e-10 3.2606214e-10 -1.0595576e-10 -7.6754819e-10 -221.31168 0 Loop time of 6.80179 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.309147225 -221.311683987 -221.311683987 Force two-norm initial, final = 0.780283 4.27903e-12 Force max component initial, final = 0.732728 1.69808e-12 Final line search alpha, max atom move = 1 1.69808e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7195 | 5.7195 | 5.7195 | 0.0 | 84.09 Neigh | 0.35409 | 0.35409 | 0.35409 | 0.0 | 5.21 Comm | 0.15146 | 0.15146 | 0.15146 | 0.0 | 2.23 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0012653 | 0.0012653 | 0.0012653 | 0.0 | 0.02 Other | | 0.5753 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 105 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 : 63797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63797 -221.25554 -221.25554 62.185407 -64.784079 -6.2316344 257.57193 -221.25554 0 63800 -221.2558 -221.2558 27.443515 25.577812 -158.86486 215.61759 -221.2558 0 63900 -221.25704 -221.25704 2.5869601 2.1909779 5.2889496 0.28095283 -221.25704 0 64000 -221.25706 -221.25706 -0.89043865 -0.69379257 -1.2693419 -0.70818149 -221.25706 0 64100 -221.25706 -221.25706 0.022164817 0.1773413 -0.027669583 -0.083177268 -221.25706 0 64200 -221.25707 -221.25707 0.0033461275 0.0031724267 0.002970676 0.0038952797 -221.25707 0 64300 -221.25707 -221.25707 1.4546953e-06 -1.4371394e-06 6.6988701e-07 5.1313384e-06 -221.25707 0 64400 -221.25707 -221.25707 2.0834366e-07 1.0083218e-06 1.3740998e-06 -1.7573906e-06 -221.25707 0 64500 -221.25707 -221.25707 -6.9878933e-09 -1.2167537e-08 -2.6811292e-09 -6.1150134e-09 -221.25707 0 64556 -221.25707 -221.25707 8.501186e-10 -1.5490048e-10 1.9864998e-09 7.1875643e-10 -221.25707 0 Loop time of 7.85094 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.255536586 -221.257065021 -221.257065021 Force two-norm initial, final = 0.600582 6.84884e-12 Force max component initial, final = 0.570013 4.3969e-12 Final line search alpha, max atom move = 1 4.3969e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8852 | 6.8852 | 6.8852 | 0.0 | 87.70 Neigh | 0.42565 | 0.42565 | 0.42565 | 0.0 | 5.42 Comm | 0.11435 | 0.11435 | 0.11435 | 0.0 | 1.46 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.021761 | 0.021761 | 0.021761 | 0.0 | 0.28 Other | | 0.4037 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 108 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 : 64556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64556 -221.21832 -221.21832 29.61888 -55.388995 -10.440048 154.68568 -221.21832 0 64600 -221.21893 -221.21893 1.8868283 -6.8510919 -8.5485028 21.06008 -221.21893 0 64700 -221.21896 -221.21896 -1.5757528 2.4425295 -5.0568291 -2.1129589 -221.21896 0 64800 -221.21897 -221.21897 1.0900304 0.63540281 2.1917466 0.44294184 -221.21897 0 64900 -221.21897 -221.21897 -0.49731709 -1.528998 -0.91628425 0.953331 -221.21897 0 65000 -221.21897 -221.21897 0.12157814 0.016574262 0.087934536 0.26022562 -221.21897 0 65100 -221.21897 -221.21897 0.13027459 0.28232023 0.097669202 0.010834333 -221.21897 0 65200 -221.21897 -221.21897 0.014821999 -0.021075242 0.03262725 0.03291399 -221.21897 0 65300 -221.21897 -221.21897 -0.021913908 -0.0055685654 0.012533908 -0.072707066 -221.21897 0 65400 -221.21897 -221.21897 -0.00082169176 -0.0010747935 -0.00066987231 -0.00072040945 -221.21897 0 65437 -221.21897 -221.21897 0.00020096111 0.00019484491 0.00020502153 0.00020301689 -221.21897 0 Loop time of 9.10088 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.218320482 -221.21897063 -221.21897063 Force two-norm initial, final = 0.373419 1.0443e-06 Force max component initial, final = 0.342394 4.53851e-07 Final line search alpha, max atom move = 1 4.53851e-07 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9208 | 7.9208 | 7.9208 | 0.0 | 87.03 Neigh | 0.36339 | 0.36339 | 0.36339 | 0.0 | 3.99 Comm | 0.20464 | 0.20464 | 0.20464 | 0.0 | 2.25 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0017073 | 0.0017073 | 0.0017073 | 0.0 | 0.02 Other | | 0.6101 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65437 -221.19801 -221.19801 -17.484726 -45.115037 -33.750276 26.411136 -221.19801 0 65500 -221.19813 -221.19813 -2.4442038 -0.95781614 -3.0557773 -3.3190179 -221.19813 0 65600 -221.19813 -221.19813 0.37714021 0.58772181 0.40202629 0.14167254 -221.19813 0 65700 -221.19813 -221.19813 -0.26517215 -0.6056413 -0.053271522 -0.13660364 -221.19813 0 65800 -221.19813 -221.19813 -0.00078324348 0.011167576 -0.01851847 0.0050011634 -221.19813 0 65900 -221.19813 -221.19813 -0.26634679 -0.031061861 -0.46927243 -0.29870607 -221.19813 0 66000 -221.19813 -221.19813 0.088682056 0.041933227 0.10458614 0.1195268 -221.19813 0 66100 -221.19813 -221.19813 -0.11194428 -0.10999907 -0.068825533 -0.15700824 -221.19813 0 66200 -221.19813 -221.19813 -0.001806266 0.016403367 -0.0012308844 -0.020591281 -221.19813 0 66300 -221.19813 -221.19813 -4.173999e-05 0.00023897281 -0.00030249599 -6.1696796e-05 -221.19813 0 66400 -221.19813 -221.19813 -2.6638227e-07 2.068837e-07 -1.2995272e-06 2.9349668e-07 -221.19813 0 66404 -221.19813 -221.19813 -4.8303172e-07 5.7491365e-07 -3.2557961e-06 1.2317873e-06 -221.19813 0 Loop time of 9.5524 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.19800749 -221.198129209 -221.198129209 Force two-norm initial, final = 0.143172 2.84171e-08 Force max component initial, final = 0.0998725 7.20738e-09 Final line search alpha, max atom move = 1 7.20738e-09 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5691 | 8.5691 | 8.5691 | 0.0 | 89.71 Neigh | 0.053899 | 0.053899 | 0.053899 | 0.0 | 0.56 Comm | 0.21513 | 0.21513 | 0.21513 | 0.0 | 2.25 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.062817 | 0.062817 | 0.062817 | 0.0 | 0.66 Other | | 0.6511 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 66404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66404 -221.19561 -221.19561 2.8602489 19.140045 -21.896216 11.336918 -221.19561 0 66500 -221.19565 -221.19565 -1.033295 -1.8934366 -0.93378393 -0.27266458 -221.19565 0 66600 -221.19566 -221.19566 -0.047973481 1.3832111 -1.5057895 -0.021342021 -221.19566 0 66700 -221.19566 -221.19566 -0.51949503 -0.47029751 0.34328604 -1.4314736 -221.19566 0 66800 -221.19566 -221.19566 0.005950383 -0.01010132 0.0099384256 0.018014043 -221.19566 0 66900 -221.19566 -221.19566 -0.0089463499 -0.016305786 -0.042438545 0.031905281 -221.19566 0 67000 -221.19566 -221.19566 -0.0020105828 -0.00053402171 -0.0033355603 -0.0021621664 -221.19566 0 67100 -221.19566 -221.19566 6.2154156e-06 -2.4017497e-05 -1.8784355e-06 4.454218e-05 -221.19566 0 67111 -221.19566 -221.19566 -2.9096854e-05 -1.2269832e-05 -3.162441e-05 -4.3396321e-05 -221.19566 0 Loop time of 7.13353 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.195609775 -221.195659514 -221.195659514 Force two-norm initial, final = 0.0702246 3.18057e-07 Force max component initial, final = 0.048471 9.60651e-08 Final line search alpha, max atom move = 1 9.60651e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3525 | 6.3525 | 6.3525 | 0.0 | 89.05 Neigh | 0.077434 | 0.077434 | 0.077434 | 0.0 | 1.09 Comm | 0.16607 | 0.16607 | 0.16607 | 0.0 | 2.33 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.001349 | 0.001349 | 0.001349 | 0.0 | 0.02 Other | | 0.5359 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 67111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67111 -221.2119 -221.2119 -4.7182041 33.762195 2.5608487 -50.477657 -221.2119 0 67200 -221.21201 -221.21201 0.8252032 0.86505127 1.9776144 -0.36705606 -221.21201 0 67300 -221.21202 -221.21202 -1.174929 -0.26764821 -1.3474852 -1.9096536 -221.21202 0 67400 -221.21202 -221.21202 0.58012631 -0.15778019 1.4535288 0.44463033 -221.21202 0 67500 -221.21202 -221.21202 -0.15030691 0.15900875 0.16273855 -0.77266803 -221.21202 0 67600 -221.21202 -221.21202 -0.30689046 -0.59523146 -0.26615165 -0.059288267 -221.21202 0 67700 -221.21202 -221.21202 -0.0090720148 -0.062147532 -0.092096299 0.12702779 -221.21202 0 67800 -221.21202 -221.21202 -0.028506346 -0.036447459 0.018551968 -0.067623546 -221.21202 0 67900 -221.21202 -221.21202 -0.0010745546 -0.0033528481 -0.0023900297 0.0025192141 -221.21202 0 68000 -221.21202 -221.21202 1.609781e-05 2.1330234e-05 1.7377789e-05 9.585407e-06 -221.21202 0 68056 -221.21202 -221.21202 -1.7657049e-08 -2.208453e-08 -4.2258081e-08 1.1371463e-08 -221.21202 0 Loop time of 9.39607 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.211899134 -221.212018899 -221.212018899 Force two-norm initial, final = 0.138743 2.39948e-10 Force max component initial, final = 0.111742 9.35455e-11 Final line search alpha, max atom move = 1 9.35455e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5754 | 8.5754 | 8.5754 | 0.0 | 91.27 Neigh | 0.014972 | 0.014972 | 0.014972 | 0.0 | 0.16 Comm | 0.16992 | 0.16992 | 0.16992 | 0.0 | 1.81 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.018108 | 0.018108 | 0.018108 | 0.0 | 0.19 Other | | 0.6174 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 24 Dangerous builds = 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 : 68056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68056 -221.24567 -221.24567 -24.274412 53.475412 4.4062077 -130.70486 -221.24567 0 68100 -221.24612 -221.24612 9.1979599 2.2071362 20.5206 4.8661431 -221.24612 0 68200 -221.24616 -221.24616 0.25888841 0.4631333 0.24806964 0.065462286 -221.24616 0 68300 -221.24616 -221.24616 0.19222 0.092492766 0.45746977 0.02669746 -221.24616 0 68400 -221.24616 -221.24616 -0.030636033 0.1552076 -0.02797889 -0.21913681 -221.24616 0 68500 -221.24616 -221.24616 -0.037377583 0.016442561 -0.051386456 -0.077188852 -221.24616 0 68600 -221.24616 -221.24616 0.00054313716 -0.0002755218 0.0047840121 -0.0028790788 -221.24616 0 68700 -221.24616 -221.24616 0.0051468289 0.0046767296 0.0063025558 0.0044612011 -221.24616 0 68800 -221.24616 -221.24616 -6.5877694e-06 4.3381505e-05 4.5290628e-05 -0.00010843544 -221.24616 0 68900 -221.24616 -221.24616 8.0466408e-09 8.6298204e-08 -7.8031361e-08 1.5873079e-08 -221.24616 0 69000 -221.24616 -221.24616 -1.8002428e-11 -1.5146104e-10 1.0755513e-09 -9.7809752e-10 -221.24616 0 69019 -221.24616 -221.24616 -1.2587795e-09 -6.6259201e-10 -1.5887934e-09 -1.524953e-09 -221.24616 0 Loop time of 9.74641 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.245668381 -221.246162802 -221.246162802 Force two-norm initial, final = 0.320388 5.41649e-12 Force max component initial, final = 0.289332 3.51678e-12 Final line search alpha, max atom move = 1 3.51678e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6568 | 8.6568 | 8.6568 | 0.0 | 88.82 Neigh | 0.21663 | 0.21663 | 0.21663 | 0.0 | 2.22 Comm | 0.21386 | 0.21386 | 0.21386 | 0.0 | 2.19 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.001883 | 0.001883 | 0.001883 | 0.0 | 0.02 Other | | 0.6569 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 69019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69019 -221.29543 -221.29543 -55.148344 56.34658 5.5291417 -227.32075 -221.29543 0 69100 -221.29667 -221.29667 1.3200237 6.8144237 -2.3071409 -0.54721172 -221.29667 0 69200 -221.29669 -221.29669 0.11039547 -0.11587626 0.19354161 0.25352106 -221.29669 0 69300 -221.29669 -221.29669 4.344513e-05 -0.0051204832 0.0079150705 -0.0026642519 -221.29669 0 69400 -221.29669 -221.29669 3.9600968e-05 0.001006946 -0.0020767088 0.0011885657 -221.29669 0 69500 -221.29669 -221.29669 -3.4825816e-07 -4.1879411e-07 -3.0778068e-07 -3.1819968e-07 -221.29669 0 69558 -221.29669 -221.29669 -1.7985217e-07 -1.1722951e-06 -3.5630298e-07 9.8904157e-07 -221.29669 0 Loop time of 5.57858 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 = -221.2954315 -221.296687628 -221.296687628 Force two-norm initial, final = 0.529539 3.49054e-09 Force max component initial, final = 0.503156 2.59411e-09 Final line search alpha, max atom move = 1 2.59411e-09 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8194 | 4.8194 | 4.8194 | 0.0 | 86.39 Neigh | 0.18031 | 0.18031 | 0.18031 | 0.0 | 3.23 Comm | 0.13759 | 0.13759 | 0.13759 | 0.0 | 2.47 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.021395 | 0.021395 | 0.021395 | 0.0 | 0.38 Other | | 0.4197 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69558 -221.36113 -221.36113 -64.688622 87.010668 12.963158 -294.03969 -221.36113 0 69600 -221.36324 -221.36324 1.6677382 -6.5370295 19.772296 -8.232052 -221.36324 0 69700 -221.36331 -221.36331 -3.4331652 4.3801581 -9.3337094 -5.3459441 -221.36331 0 69800 -221.36332 -221.36332 0.83218259 1.5710655 -0.097595594 1.0230778 -221.36332 0 69900 -221.36332 -221.36332 -0.63924484 0.56855535 -1.9874614 -0.49882843 -221.36332 0 70000 -221.36332 -221.36332 -2.5489667e-05 0.019016043 0.023438008 -0.042530521 -221.36332 0 70100 -221.36332 -221.36332 -0.00098096957 0.0044882222 -0.0042131213 -0.0032180095 -221.36332 0 70200 -221.36332 -221.36332 -1.018251e-05 9.0726667e-06 -6.2830955e-05 2.3210757e-05 -221.36332 0 70253 -221.36332 -221.36332 1.322824e-05 8.8132811e-05 2.6380683e-05 -7.4828774e-05 -221.36332 0 Loop time of 7.28964 on 1 procs for 695 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.36112872 -221.363320084 -221.363320084 Force two-norm initial, final = 0.693548 2.74444e-07 Force max component initial, final = 0.650707 1.94971e-07 Final line search alpha, max atom move = 1 1.94971e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2175 | 6.2175 | 6.2175 | 0.0 | 85.29 Neigh | 0.39311 | 0.39311 | 0.39311 | 0.0 | 5.39 Comm | 0.2313 | 0.2313 | 0.2313 | 0.0 | 3.17 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.02 Other | | 0.4461 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 70253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70253 -221.44314 -221.44314 -67.438244 126.62119 24.195672 -353.13159 -221.44314 0 70300 -221.44612 -221.44612 4.6872626 13.43212 -1.5382877 2.1679555 -221.44612 0 70400 -221.44631 -221.44631 -0.8481376 -0.14504312 -0.16083106 -2.2385386 -221.44631 0 70500 -221.44632 -221.44632 -0.19652344 0.013540541 -0.83732916 0.23421828 -221.44632 0 70600 -221.44632 -221.44632 0.0098347158 -0.02473436 0.11529684 -0.06105833 -221.44632 0 70700 -221.44632 -221.44632 -0.072319912 -0.12542173 -0.061730771 -0.029807237 -221.44632 0 70800 -221.44632 -221.44632 -0.010941637 -0.00039924273 -0.012952528 -0.019473139 -221.44632 0 70900 -221.44632 -221.44632 0.00045810341 0.0014905164 0.00022276221 -0.00033896843 -221.44632 0 71000 -221.44632 -221.44632 1.7538034e-05 4.6681414e-05 3.9890058e-05 -3.395737e-05 -221.44632 0 71100 -221.44632 -221.44632 -3.4299486e-08 1.91061e-07 -3.0693556e-07 1.2976097e-08 -221.44632 0 71136 -221.44632 -221.44632 3.8556155e-09 3.3668424e-09 1.7300199e-09 6.4699842e-09 -221.44632 0 Loop time of 9.05434 on 1 procs for 883 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.443135086 -221.446319272 -221.446319272 Force two-norm initial, final = 0.848962 2.9494e-11 Force max component initial, final = 0.781281 1.43159e-11 Final line search alpha, max atom move = 1 1.43159e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.841 | 7.841 | 7.841 | 0.0 | 86.60 Neigh | 0.35176 | 0.35176 | 0.35176 | 0.0 | 3.88 Comm | 0.21664 | 0.21664 | 0.21664 | 0.0 | 2.39 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.0017695 | 0.0017695 | 0.0017695 | 0.0 | 0.02 Other | | 0.643 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 71136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71136 -221.54042 -221.54042 -96.097888 107.38672 21.413943 -417.09433 -221.54042 0 71200 -221.54479 -221.54479 7.7971264 10.389193 0.43168703 12.570499 -221.54479 0 71300 -221.54494 -221.54494 -1.986116 -8.2419591 -4.6287884 6.9123995 -221.54494 0 71400 -221.54496 -221.54496 0.016436476 -0.26417673 -2.6495224 2.9630086 -221.54496 0 71500 -221.54497 -221.54497 0.66964734 4.6940781 -3.0499083 0.36477217 -221.54497 0 71600 -221.54497 -221.54497 -0.23169538 -0.35974302 0.052982893 -0.38832601 -221.54497 0 71700 -221.54497 -221.54497 -0.22098239 -0.048857681 -0.13614637 -0.47794312 -221.54497 0 71800 -221.54497 -221.54497 -0.16640032 0.21759005 -0.3410059 -0.3757851 -221.54497 0 71900 -221.54497 -221.54497 0.071840301 0.07643748 0.042857404 0.096226018 -221.54497 0 72000 -221.54497 -221.54497 0.0052544178 0.011212019 0.008339743 -0.0037885092 -221.54497 0 72100 -221.54497 -221.54497 9.7031227e-05 -6.0690534e-05 0.00012317932 0.00022860489 -221.54497 0 72129 -221.54497 -221.54497 -0.0012981533 -0.002235391 -0.0006269612 -0.0010321078 -221.54497 0 Loop time of 10.7071 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.540419553 -221.54497232 -221.54497232 Force two-norm initial, final = 0.975267 5.9177e-06 Force max component initial, final = 0.922561 4.94198e-06 Final line search alpha, max atom move = 1 4.94198e-06 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9768 | 8.9768 | 8.9768 | 0.0 | 83.84 Neigh | 0.89224 | 0.89224 | 0.89224 | 0.0 | 8.33 Comm | 0.32592 | 0.32592 | 0.32592 | 0.0 | 3.04 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0019057 | 0.0019057 | 0.0019057 | 0.0 | 0.02 Other | | 0.5099 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 246 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 : 72129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72129 -221.65086 -221.65086 -114.52496 98.737598 25.566783 -467.87925 -221.65086 0 72200 -221.65647 -221.65647 -0.75078898 6.2299614 -9.9258458 1.4435174 -221.65647 0 72300 -221.65672 -221.65672 0.2724602 3.2541625 -0.39380283 -2.042979 -221.65672 0 72400 -221.65673 -221.65673 -0.19240992 -0.16535481 -0.27582354 -0.13605143 -221.65673 0 72500 -221.65673 -221.65673 0.015328327 0.011921081 0.014840689 0.019223209 -221.65673 0 72600 -221.65673 -221.65673 -0.00033578243 8.0795549e-05 -0.0011501559 6.201306e-05 -221.65673 0 72700 -221.65673 -221.65673 9.4497203e-05 9.9454257e-05 9.2761429e-05 9.1275924e-05 -221.65673 0 72800 -221.65673 -221.65673 -4.512628e-06 -7.0940971e-06 3.2890126e-06 -9.7327994e-06 -221.65673 0 72900 -221.65673 -221.65673 -1.2901313e-08 4.2962926e-08 4.3508403e-08 -1.2517527e-07 -221.65673 0 72964 -221.65673 -221.65673 -4.4900883e-10 -7.0544687e-11 -2.0477517e-09 7.7126995e-10 -221.65673 0 Loop time of 8.64804 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.650856895 -221.656730387 -221.656730387 Force two-norm initial, final = 1.08368 6.04078e-12 Force max component initial, final = 1.03454 4.52642e-12 Final line search alpha, max atom move = 1 4.52642e-12 Iterations, force evaluations = 835 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2793 | 7.2793 | 7.2793 | 0.0 | 84.17 Neigh | 0.5227 | 0.5227 | 0.5227 | 0.0 | 6.04 Comm | 0.183 | 0.183 | 0.183 | 0.0 | 2.12 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.0016406 | 0.0016406 | 0.0016406 | 0.0 | 0.02 Other | | 0.6611 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 128 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 : 72964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72964 -221.77198 -221.77198 -123.03535 97.946011 35.745183 -502.79723 -221.77198 0 73000 -221.77845 -221.77845 1.3363099 -4.1404098 5.2134566 2.9358828 -221.77845 0 73100 -221.77892 -221.77892 1.4452154 7.3665108 1.6063099 -4.6371744 -221.77892 0 73200 -221.77895 -221.77895 -0.38581508 -2.8829722 1.1114907 0.61403628 -221.77895 0 73300 -221.77895 -221.77895 0.16247669 0.1955479 0.6956071 -0.40372492 -221.77895 0 73400 -221.77895 -221.77895 0.0078501712 0.24402326 0.02989791 -0.25037066 -221.77895 0 73500 -221.77895 -221.77895 0.0061964036 -0.01227148 0.033096294 -0.0022356032 -221.77895 0 73600 -221.77895 -221.77895 0.00093931991 -0.0031613954 0.0068108182 -0.00083146308 -221.77895 0 73700 -221.77895 -221.77895 -5.6062883e-06 -1.1483703e-05 -6.3578977e-06 1.0227355e-06 -221.77895 0 73800 -221.77895 -221.77895 -1.968411e-09 -2.6265687e-08 -2.9253166e-09 2.328577e-08 -221.77895 0 73883 -221.77895 -221.77895 5.5513394e-10 -5.5539565e-10 2.5800575e-09 -3.5926004e-10 -221.77895 0 Loop time of 9.66028 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.771975353 -221.778950216 -221.778950216 Force two-norm initial, final = 1.16241 9.88246e-12 Force max component initial, final = 1.11133 5.70071e-12 Final line search alpha, max atom move = 1 5.70071e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9688 | 7.9688 | 7.9688 | 0.0 | 82.49 Neigh | 0.73948 | 0.73948 | 0.73948 | 0.0 | 7.65 Comm | 0.29516 | 0.29516 | 0.29516 | 0.0 | 3.06 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.038583 | 0.038583 | 0.038583 | 0.0 | 0.40 Other | | 0.618 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 182 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 : 73883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73883 -221.90018 -221.90018 -127.63346 89.308788 48.722353 -520.93154 -221.90018 0 73900 -221.90683 -221.90683 -7.4754489 -2.5552363 -10.308448 -9.5626626 -221.90683 0 74000 -221.90786 -221.90786 -9.8732843 -16.439639 -4.537996 -8.6422177 -221.90786 0 74100 -221.90789 -221.90789 0.28376689 0.012108933 0.48467315 0.35451858 -221.90789 0 74200 -221.90789 -221.90789 0.01295501 0.070785784 -0.03368716 0.0017664057 -221.90789 0 74300 -221.90789 -221.90789 0.079036955 0.0081082012 0.18805135 0.040951313 -221.90789 0 74400 -221.90789 -221.90789 0.14776819 0.098171603 0.25143993 0.093693042 -221.90789 0 74500 -221.90789 -221.90789 0.016358082 0.0068174206 0.027924992 0.014331833 -221.90789 0 74600 -221.90789 -221.90789 0.0058617238 -0.0069300539 0.01731848 0.0071967452 -221.90789 0 74700 -221.90789 -221.90789 0.00011482386 0.0018315639 -0.0014660944 -2.0997841e-05 -221.90789 0 74800 -221.90789 -221.90789 9.6387606e-07 -8.9402344e-06 -8.6154249e-06 2.0447287e-05 -221.90789 0 74870 -221.90789 -221.90789 1.000265e-08 9.6901118e-08 -7.008834e-08 3.1951711e-09 -221.90789 0 Loop time of 10.0964 on 1 procs for 987 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.900180312 -221.907890127 -221.907890127 Force two-norm initial, final = 1.20197 2.76673e-10 Force max component initial, final = 1.15094 2.13963e-10 Final line search alpha, max atom move = 1 2.13963e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.769 | 8.769 | 8.769 | 0.0 | 86.85 Neigh | 0.4407 | 0.4407 | 0.4407 | 0.0 | 4.36 Comm | 0.23368 | 0.23368 | 0.23368 | 0.0 | 2.31 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.022259 | 0.022259 | 0.022259 | 0.0 | 0.22 Other | | 0.6305 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 74870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74870 -222.03045 -222.03045 -127.15821 71.592561 64.920311 -517.98752 -222.03045 0 74900 -222.03749 -222.03749 44.423695 14.51794 123.74867 -4.9955208 -222.03749 0 75000 -222.03829 -222.03829 2.7346041 -2.1928376 0.86800145 9.5286484 -222.03829 0 75100 -222.0383 -222.0383 0.33337694 -0.75919212 0.92541327 0.83390966 -222.0383 0 75200 -222.0383 -222.0383 -0.17275745 -0.13308748 -0.30585011 -0.079334771 -222.0383 0 75300 -222.0383 -222.0383 -0.013773852 -0.16813214 0.03700395 0.089806634 -222.0383 0 75400 -222.0383 -222.0383 -2.8148429e-05 -0.00093201993 -0.00010954315 0.00095711779 -222.0383 0 75478 -222.0383 -222.0383 0.00012241255 0.00017190087 -4.6799855e-05 0.00024213664 -222.0383 0 Loop time of 6.42242 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.030445476 -222.038301578 -222.038301578 Force two-norm initial, final = 1.19376 6.66299e-07 Force max component initial, final = 1.14397 5.34859e-07 Final line search alpha, max atom move = 1 5.34859e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5153 | 5.5153 | 5.5153 | 0.0 | 85.88 Neigh | 0.446 | 0.446 | 0.446 | 0.0 | 6.94 Comm | 0.11007 | 0.11007 | 0.11007 | 0.0 | 1.71 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.02 Other | | 0.3497 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75478 -222.15615 -222.15615 -120.45286 44.162855 84.474144 -489.99558 -222.15615 0 75500 -222.16213 -222.16213 26.245501 9.6389899 18.602504 50.495008 -222.16213 0 75600 -222.16315 -222.16315 12.856353 6.7947849 9.4404372 22.333837 -222.16315 0 75700 -222.16337 -222.16337 2.4415168 -0.081143435 -1.4802605 8.8859543 -222.16337 0 75800 -222.16339 -222.16339 -0.82846436 -0.45225409 0.12151875 -2.1546577 -222.16339 0 75900 -222.16339 -222.16339 0.23915493 -0.36178933 0.98505755 0.094196565 -222.16339 0 76000 -222.16339 -222.16339 -0.13412226 -0.32381086 0.87593094 -0.95448686 -222.16339 0 76100 -222.16339 -222.16339 -0.038887102 -0.043626299 0.011680799 -0.084715805 -222.16339 0 76200 -222.16339 -222.16339 -0.093691009 -0.023421846 -0.086567246 -0.17108394 -222.16339 0 76300 -222.16339 -222.16339 0.00013223202 0.00025131471 0.00017581587 -3.0434536e-05 -222.16339 0 76400 -222.16339 -222.16339 1.621911e-06 -3.7753208e-06 -1.4222042e-06 1.0063258e-05 -222.16339 0 76453 -222.16339 -222.16339 -1.8464924e-06 -3.2184791e-05 2.5580082e-05 1.0652314e-06 -222.16339 0 Loop time of 10.9133 on 1 procs for 975 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.15614868 -222.1633939 -222.1633939 Force two-norm initial, final = 1.13129 9.09516e-08 Force max component initial, final = 1.08173 7.10157e-08 Final line search alpha, max atom move = 1 7.10157e-08 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5131 | 8.5131 | 8.5131 | 0.0 | 78.01 Neigh | 1.2501 | 1.2501 | 1.2501 | 0.0 | 11.46 Comm | 0.2898 | 0.2898 | 0.2898 | 0.0 | 2.66 Output | 0.020706 | 0.020706 | 0.020706 | 0.0 | 0.19 Modify | 0.0019283 | 0.0019283 | 0.0019283 | 0.0 | 0.02 Other | | 0.8376 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 354 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76453 -222.26972 -222.26972 -134.62152 -29.984762 103.114 -476.99379 -222.26972 0 76500 -222.27575 -222.27575 -1.7096996 -9.1644723 8.1427748 -4.1074013 -222.27575 0 76600 -222.2762 -222.2762 2.0278988 2.4555597 1.6260203 2.0021163 -222.2762 0 76700 -222.27621 -222.27621 1.253008 2.0094435 0.55049077 1.1990895 -222.27621 0 76800 -222.27621 -222.27621 -0.093965723 -0.12396407 -0.073014361 -0.084918739 -222.27621 0 76900 -222.27621 -222.27621 0.068315642 0.084637012 0.058702466 0.061607449 -222.27621 0 77000 -222.27621 -222.27621 -0.023785747 -0.073434913 0.049631801 -0.047554128 -222.27621 0 77100 -222.27621 -222.27621 -0.063829055 -0.084681377 -0.071011994 -0.035793795 -222.27621 0 77200 -222.27621 -222.27621 -0.040092813 -0.03759303 -0.046156138 -0.036529273 -222.27621 0 77300 -222.27621 -222.27621 1.3603471e-06 -2.7141374e-06 -1.5233467e-06 8.3185254e-06 -222.27621 0 77400 -222.27621 -222.27621 1.2086619e-06 2.4878554e-06 3.0351322e-06 -1.8970017e-06 -222.27621 0 77500 -222.27621 -222.27621 -4.4296847e-09 8.7305133e-09 -9.1920077e-09 -1.282756e-08 -222.27621 0 77600 -222.27621 -222.27621 6.3252817e-09 4.6117638e-09 1.343796e-08 9.2612156e-10 -222.27621 0 77663 -222.27621 -222.27621 1.1580823e-09 -2.4848938e-09 1.8226796e-09 4.1364612e-09 -222.27621 0 Loop time of 12.0911 on 1 procs for 1210 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.269718617 -222.276209658 -222.276209658 Force two-norm initial, final = 1.10457 1.15625e-11 Force max component initial, final = 1.05266 9.13029e-12 Final line search alpha, max atom move = 1 9.13029e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.617 | 10.617 | 10.617 | 0.0 | 87.81 Neigh | 0.39972 | 0.39972 | 0.39972 | 0.0 | 3.31 Comm | 0.34201 | 0.34201 | 0.34201 | 0.0 | 2.83 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0023663 | 0.0023663 | 0.0023663 | 0.0 | 0.02 Other | | 0.7295 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77663 -222.36682 -222.36682 -118.28351 -78.303521 125.38613 -401.93314 -222.36682 0 77700 -222.37096 -222.37096 -4.1667073 -13.004375 -5.0351494 5.5394023 -222.37096 0 77800 -222.37139 -222.37139 -0.52664867 9.5142493 -10.730246 -0.36394971 -222.37139 0 77900 -222.37146 -222.37146 -1.9917312 -1.1794526 0.27386247 -5.0696034 -222.37146 0 78000 -222.37147 -222.37147 -0.65211775 -0.63315719 -2.6373025 1.3141064 -222.37147 0 78100 -222.37147 -222.37147 0.33262588 0.28024127 1.1434498 -0.42581339 -222.37147 0 78200 -222.37147 -222.37147 0.1728911 0.090131945 0.13570469 0.29283665 -222.37147 0 78300 -222.37147 -222.37147 0.26287946 0.17226831 0.20192606 0.41444402 -222.37147 0 78400 -222.37147 -222.37147 -0.11942159 -0.40693418 -0.10205614 0.15072555 -222.37147 0 78500 -222.37147 -222.37147 0.0039153609 0.0099421501 0.0087436779 -0.0069397451 -222.37147 0 78600 -222.37147 -222.37147 0.0029066368 0.023235185 0.00027319047 -0.014788465 -222.37147 0 78700 -222.37147 -222.37147 -0.0064929117 0.0057005011 -0.00070085021 -0.024478386 -222.37147 0 78728 -222.37147 -222.37147 0.0010253132 0.0072407678 0.0052353773 -0.0094002055 -222.37147 0 Loop time of 11.2554 on 1 procs for 1065 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.366820454 -222.371472354 -222.371472354 Force two-norm initial, final = 0.965391 2.9003e-05 Force max component initial, final = 0.886686 2.07408e-05 Final line search alpha, max atom move = 1 2.07408e-05 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5429 | 9.5429 | 9.5429 | 0.0 | 84.79 Neigh | 0.78366 | 0.78366 | 0.78366 | 0.0 | 6.96 Comm | 0.28557 | 0.28557 | 0.28557 | 0.0 | 2.54 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0021152 | 0.0021152 | 0.0021152 | 0.0 | 0.02 Other | | 0.6408 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 211 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 : 78728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78728 -222.441 -222.441 -83.689237 -133.45148 152.41502 -270.03126 -222.441 0 78800 -222.44333 -222.44333 -0.78260543 22.615308 -1.4988809 -23.464244 -222.44333 0 78900 -222.44337 -222.44337 -2.2618179 -1.9266258 -0.59625554 -4.2625724 -222.44337 0 79000 -222.44337 -222.44337 0.56886637 0.053428533 1.1557008 0.49746974 -222.44337 0 79100 -222.44337 -222.44337 0.13385212 1.6751983 -0.20060635 -1.0730356 -222.44337 0 79200 -222.44338 -222.44338 0.0086892627 0.0011641704 0.018335228 0.0065683893 -222.44338 0 79300 -222.44338 -222.44338 0.00072986781 -0.002454797 0.00097378937 0.0036706111 -222.44338 0 79400 -222.44338 -222.44338 -0.00015868536 -0.00024261839 -0.00013693393 -9.6503762e-05 -222.44338 0 79500 -222.44338 -222.44338 2.2756091e-06 3.0858664e-06 1.2493775e-06 2.4915834e-06 -222.44338 0 79600 -222.44338 -222.44338 6.432154e-10 2.3772456e-09 6.6125635e-10 -1.1088557e-09 -222.44338 0 79656 -222.44338 -222.44338 2.2706134e-10 3.1679139e-10 2.5046218e-10 1.1393045e-10 -222.44338 0 Loop time of 9.38536 on 1 procs for 928 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.44099531 -222.443375144 -222.443375144 Force two-norm initial, final = 0.758607 1.41873e-12 Force max component initial, final = 0.595521 6.98617e-13 Final line search alpha, max atom move = 1 6.98617e-13 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1886 | 8.1886 | 8.1886 | 0.0 | 87.25 Neigh | 0.2822 | 0.2822 | 0.2822 | 0.0 | 3.01 Comm | 0.1968 | 0.1968 | 0.1968 | 0.0 | 2.10 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0018322 | 0.0018322 | 0.0018322 | 0.0 | 0.02 Other | | 0.7156 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 79656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79656 -222.48409 -222.48409 -40.805253 -143.68527 173.8973 -152.62778 -222.48409 0 79700 -222.4849 -222.4849 -3.3324325 -18.976077 -1.5439852 10.522765 -222.4849 0 79800 -222.48494 -222.48494 -0.93991819 -3.1894869 0.8206971 -0.45096477 -222.48494 0 79900 -222.48494 -222.48494 -0.37869665 -1.6740486 -0.86602856 1.4039872 -222.48494 0 80000 -222.48494 -222.48494 0.9027401 0.037065981 1.540294 1.1308603 -222.48494 0 80100 -222.48494 -222.48494 -0.072138848 -0.1793349 0.018747042 -0.055828685 -222.48494 0 80200 -222.48494 -222.48494 -0.40717451 -0.62853441 -0.036937973 -0.55605115 -222.48494 0 80300 -222.48494 -222.48494 0.049711848 -0.1724296 0.16765768 0.15390746 -222.48494 0 80400 -222.48494 -222.48494 -0.0088381001 -0.0060131115 -0.01038995 -0.010111239 -222.48494 0 80500 -222.48494 -222.48494 -0.0012988017 -0.0018608794 -0.00073347033 -0.0013020552 -222.48494 0 80600 -222.48494 -222.48494 -1.754814e-05 1.1154765e-05 -6.384935e-06 -5.741425e-05 -222.48494 0 80644 -222.48494 -222.48494 -6.7401365e-08 6.7569613e-08 1.3190992e-07 -4.0168363e-07 -222.48494 0 Loop time of 10.0109 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.484086691 -222.48494389 -222.48494389 Force two-norm initial, final = 0.606392 2.35976e-09 Force max component initial, final = 0.38343 8.85756e-10 Final line search alpha, max atom move = 1 8.85756e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7949 | 8.7949 | 8.7949 | 0.0 | 87.85 Neigh | 0.32924 | 0.32924 | 0.32924 | 0.0 | 3.29 Comm | 0.23627 | 0.23627 | 0.23627 | 0.0 | 2.36 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.018345 | 0.018345 | 0.018345 | 0.0 | 0.18 Other | | 0.6319 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 80644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80644 -222.49659 -222.49659 -11.656115 -177.93056 186.20421 -43.241993 -222.49659 0 80700 -222.4968 -222.4968 0.56722838 1.8520667 -2.2973834 2.1470018 -222.4968 0 80800 -222.49681 -222.49681 1.1354154 1.1278079 1.5542118 0.72422642 -222.49681 0 80900 -222.49681 -222.49681 -0.97109011 -0.22305329 -1.288845 -1.401372 -222.49681 0 81000 -222.49681 -222.49681 0.1104929 -1.7294338 1.3938823 0.6670302 -222.49681 0 81100 -222.49681 -222.49681 -0.00017736717 0.0026952117 0.010646754 -0.013874067 -222.49681 0 81186 -222.49681 -222.49681 0.00092226061 0.0027088577 -5.2097975e-05 0.00011002208 -222.49681 0 Loop time of 5.41439 on 1 procs for 542 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.496591833 -222.496809414 -222.496809414 Force two-norm initial, final = 0.576462 6.30085e-06 Force max component initial, final = 0.410525 5.97396e-06 Final line search alpha, max atom move = 1 5.97396e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8264 | 4.8264 | 4.8264 | 0.0 | 89.14 Neigh | 0.13461 | 0.13461 | 0.13461 | 0.0 | 2.49 Comm | 0.15554 | 0.15554 | 0.15554 | 0.0 | 2.87 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.00 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.02 Other | | 0.2966 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 20 Dangerous builds = 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 : 81186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81186 -222.48383 -222.48383 13.032346 0.73753364 -9.6709594 48.030463 -222.48383 0 81200 -222.48388 -222.48388 -7.8347344 2.0442589 -7.0406211 -18.507841 -222.48388 0 81300 -222.4839 -222.4839 -0.662181 -1.1417859 0.27313303 -1.1178902 -222.4839 0 81400 -222.4839 -222.4839 0.0014731055 -0.37764177 -0.19678306 0.57884414 -222.4839 0 81500 -222.4839 -222.4839 0.073260022 0.26203357 -0.027924986 -0.014328517 -222.4839 0 81600 -222.4839 -222.4839 0.017232032 0.026271899 0.014331175 0.011093022 -222.4839 0 81700 -222.4839 -222.4839 0.00016045976 0.00021466419 -3.351729e-05 0.00030023238 -222.4839 0 81800 -222.4839 -222.4839 2.6806292e-07 2.9761206e-06 -1.043382e-05 8.261888e-06 -222.4839 0 81900 -222.4839 -222.4839 -1.5272273e-08 -1.472304e-08 -1.3492526e-08 -1.7601254e-08 -222.4839 0 82000 -222.4839 -222.4839 1.144464e-08 9.5159451e-09 1.0366122e-08 1.4451854e-08 -222.4839 0 82100 -222.4839 -222.4839 -7.5320233e-09 -1.1120233e-08 -4.6639541e-09 -6.8118825e-09 -222.4839 0 82150 -222.4839 -222.4839 -1.1590931e-09 -4.6379753e-09 2.8514573e-09 -1.6907613e-09 -222.4839 0 Loop time of 9.58363 on 1 procs for 964 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.483825376 -222.483897085 -222.483897085 Force two-norm initial, final = 0.111133 1.4154e-11 Force max component initial, final = 0.10589 1.02254e-11 Final line search alpha, max atom move = 1 1.02254e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5159 | 8.5159 | 8.5159 | 0.0 | 88.86 Neigh | 0.094598 | 0.094598 | 0.094598 | 0.0 | 0.99 Comm | 0.21211 | 0.21211 | 0.21211 | 0.0 | 2.21 Output | 0.020657 | 0.020657 | 0.020657 | 0.0 | 0.22 Modify | 0.022301 | 0.022301 | 0.022301 | 0.0 | 0.23 Other | | 0.7181 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 82150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82150 -222.46767 -222.46767 16.220384 -196.36681 184.53322 60.494736 -222.46767 0 82200 -222.46793 -222.46793 -0.31845538 -2.9164973 6.9832619 -5.0221307 -222.46793 0 82300 -222.46793 -222.46793 -0.30848251 -0.18143195 -0.75824175 0.014226155 -222.46793 0 82400 -222.46793 -222.46793 -0.48880777 -0.61224375 -0.97905097 0.12487142 -222.46793 0 82500 -222.46793 -222.46793 -0.070675746 0.071282029 -0.088136588 -0.19517268 -222.46793 0 82600 -222.46793 -222.46793 -0.00034819507 -0.010614485 0.0056632867 0.003906613 -222.46793 0 82700 -222.46793 -222.46793 -4.8813803e-05 -0.0001962135 0.00030883811 -0.00025906602 -222.46793 0 82800 -222.46793 -222.46793 0.00035997906 0.00080671214 0.00029850802 -2.5282981e-05 -222.46793 0 82900 -222.46793 -222.46793 3.1340827e-07 -2.4892204e-05 2.6031829e-05 -1.9940004e-07 -222.46793 0 83000 -222.46793 -222.46793 2.3954646e-08 1.5201032e-08 -3.461815e-08 9.1281057e-08 -222.46793 0 83100 -222.46793 -222.46793 -7.103692e-10 -9.8357196e-10 1.6407078e-11 -1.1639427e-09 -222.46793 0 83174 -222.46793 -222.46793 -1.4476356e-10 3.5136721e-10 3.1819722e-10 -1.1038551e-09 -222.46793 0 Loop time of 10.0084 on 1 procs for 1024 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.467665709 -222.467934896 -222.467934896 Force two-norm initial, final = 0.609889 3.44297e-12 Force max component initial, final = 0.432932 2.4336e-12 Final line search alpha, max atom move = 1 2.4336e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9892 | 8.9892 | 8.9892 | 0.0 | 89.82 Neigh | 0.13303 | 0.13303 | 0.13303 | 0.0 | 1.33 Comm | 0.18141 | 0.18141 | 0.18141 | 0.0 | 1.81 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.022328 | 0.022328 | 0.022328 | 0.0 | 0.22 Other | | 0.6822 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 38 Dangerous builds = 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 : 83174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83174 -222.43385 -222.43385 34.377324 -200.93877 177.76212 126.30861 -222.43385 0 83200 -222.43442 -222.43442 -9.1787805 19.317263 -21.341666 -25.511938 -222.43442 0 83300 -222.43447 -222.43447 2.0838735 2.2865551 4.1536556 -0.18859002 -222.43447 0 83400 -222.43447 -222.43447 0.38898644 0.12275644 0.84604951 0.19815338 -222.43447 0 83500 -222.43447 -222.43447 0.21515619 0.26058082 0.14356815 0.24131959 -222.43447 0 83600 -222.43447 -222.43447 0.0034897034 -0.10078064 -0.058200156 0.16944991 -222.43447 0 83700 -222.43447 -222.43447 8.3683808e-05 -1.2711574e-06 0.00050759288 -0.0002552703 -222.43447 0 83800 -222.43447 -222.43447 -0.00019404227 0.00033261337 -0.00085024758 -6.4492612e-05 -222.43447 0 83900 -222.43447 -222.43447 3.6955399e-06 0.00017172902 -0.000136926 -2.37164e-05 -222.43447 0 84000 -222.43447 -222.43447 1.2878092e-08 2.2376474e-08 1.9921745e-08 -3.6639438e-09 -222.43447 0 84038 -222.43447 -222.43447 8.973544e-10 8.1664706e-10 4.7736201e-09 -2.8982039e-09 -222.43447 0 Loop time of 8.71098 on 1 procs for 864 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.433852921 -222.434470095 -222.434470095 Force two-norm initial, final = 0.657381 1.52068e-11 Force max component initial, final = 0.443028 1.05226e-11 Final line search alpha, max atom move = 1 1.05226e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8874 | 7.8874 | 7.8874 | 0.0 | 90.55 Neigh | 0.1419 | 0.1419 | 0.1419 | 0.0 | 1.63 Comm | 0.20999 | 0.20999 | 0.20999 | 0.0 | 2.41 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.0016668 | 0.0016668 | 0.0016668 | 0.0 | 0.02 Other | | 0.4697 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 60 Dangerous builds = 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 : 84038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84038 -222.39039 -222.39039 51.74528 -182.05502 171.6094 165.68146 -222.39039 0 84100 -222.39127 -222.39127 -3.4049294 -9.1309319 -4.9069725 3.8231164 -222.39127 0 84200 -222.39131 -222.39131 -0.028906138 0.65452491 -0.69780733 -0.043435992 -222.39131 0 84300 -222.39131 -222.39131 -0.3437768 -0.4486049 -0.16510594 -0.41761956 -222.39131 0 84400 -222.39131 -222.39131 0.12867219 0.57039355 -0.34841578 0.1640388 -222.39131 0 84500 -222.39131 -222.39131 -0.014735028 -0.017476637 -0.012070985 -0.014657462 -222.39131 0 84580 -222.39131 -222.39131 -6.9608051e-06 8.5974025e-06 -9.27715e-06 -2.0202668e-05 -222.39131 0 Loop time of 5.69504 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 = -222.390391392 -222.39130891 -222.39130891 Force two-norm initial, final = 0.667637 3.51292e-07 Force max component initial, final = 0.401426 8.51765e-08 Final line search alpha, max atom move = 1 8.51765e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8738 | 4.8738 | 4.8738 | 0.0 | 85.58 Neigh | 0.38003 | 0.38003 | 0.38003 | 0.0 | 6.67 Comm | 0.15083 | 0.15083 | 0.15083 | 0.0 | 2.65 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.02 Other | | 0.2892 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 84580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84580 -222.34554 -222.34554 67.448673 -148.69371 156.66317 194.37656 -222.34554 0 84600 -222.34651 -222.34651 -15.121873 6.9870949 -10.840025 -41.512688 -222.34651 0 84700 -222.34661 -222.34661 -0.67136585 -1.0109843 -0.97366353 -0.029449762 -222.34661 0 84800 -222.34661 -222.34661 2.7053181 0.97531447 3.7280423 3.4125976 -222.34661 0 84900 -222.34661 -222.34661 -0.054072186 0.50077432 -0.67398251 0.010991635 -222.34661 0 85000 -222.34661 -222.34661 0.01301058 0.012205969 0.013177092 0.013648679 -222.34661 0 85100 -222.34661 -222.34661 0.0011080909 0.00053792658 0.00066041863 0.0021259274 -222.34661 0 85200 -222.34661 -222.34661 0.012474993 0.01984923 0.0056469219 0.011928826 -222.34661 0 85300 -222.34661 -222.34661 -6.8496801e-05 -0.00075502666 -0.00080370686 0.0013532431 -222.34661 0 85375 -222.34661 -222.34661 -3.495228e-07 8.927504e-07 4.6682221e-07 -2.408141e-06 -222.34661 0 Loop time of 8.09055 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.345542486 -222.346614193 -222.346614193 Force two-norm initial, final = 0.647959 1.51257e-08 Force max component initial, final = 0.428647 5.31026e-09 Final line search alpha, max atom move = 1 5.31026e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7948 | 6.7948 | 6.7948 | 0.0 | 83.98 Neigh | 0.31491 | 0.31491 | 0.31491 | 0.0 | 3.89 Comm | 0.16737 | 0.16737 | 0.16737 | 0.0 | 2.07 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0015612 | 0.0015612 | 0.0015612 | 0.0 | 0.02 Other | | 0.8117 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85375 -222.30522 -222.30522 49.498007 -131.52842 106.09714 173.9253 -222.30522 0 85400 -222.30598 -222.30598 2.0489133 -6.8347399 6.3316355 6.6498443 -222.30598 0 85500 -222.30606 -222.30606 -3.1857009 -2.1095759 -0.36662229 -7.0809046 -222.30606 0 85600 -222.30606 -222.30606 -0.47821269 -1.0309708 -0.37277119 -0.030896039 -222.30606 0 85700 -222.30606 -222.30606 0.64009496 0.84472734 1.1735296 -0.097972066 -222.30606 0 85800 -222.30607 -222.30607 0.11260876 0.30254625 0.2498751 -0.21459507 -222.30607 0 85900 -222.30607 -222.30607 -0.37657353 -0.15625291 -0.42598856 -0.54747911 -222.30607 0 86000 -222.30607 -222.30607 0.093724699 0.093857007 0.18647483 0.00084225604 -222.30607 0 86100 -222.30607 -222.30607 -0.017932097 -0.029060543 -0.047128164 0.022392415 -222.30607 0 86172 -222.30607 -222.30607 0.0052158352 0.003937889 0.00052045486 0.011189162 -222.30607 0 Loop time of 8.12203 on 1 procs for 797 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.305220999 -222.306065519 -222.306065519 Force two-norm initial, final = 0.541647 3.88893e-05 Force max component initial, final = 0.383609 2.46774e-05 Final line search alpha, max atom move = 1 2.46774e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0878 | 7.0878 | 7.0878 | 0.0 | 87.27 Neigh | 0.3048 | 0.3048 | 0.3048 | 0.0 | 3.75 Comm | 0.19241 | 0.19241 | 0.19241 | 0.0 | 2.37 Output | 0.020598 | 0.020598 | 0.020598 | 0.0 | 0.25 Modify | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 0.02 Other | | 0.5148 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 91 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86172 -222.27476 -222.27476 52.72079 -83.600241 96.464084 145.29853 -222.27476 0 86200 -222.27527 -222.27527 7.4586166 5.5833579 5.498799 11.293693 -222.27527 0 86300 -222.27532 -222.27532 -0.26112293 -0.72271652 0.0023546055 -0.063006894 -222.27532 0 86400 -222.27532 -222.27532 0.2485628 0.061329495 0.36940674 0.31495217 -222.27532 0 86500 -222.27532 -222.27532 -0.4610355 -0.37811954 -0.53532148 -0.46966548 -222.27532 0 86600 -222.27532 -222.27532 0.0027170758 0.015313814 -0.0076840026 0.00052141641 -222.27532 0 86700 -222.27532 -222.27532 0.00035258854 -3.726646e-05 0.0004029094 0.00069212267 -222.27532 0 86753 -222.27532 -222.27532 -0.00018354389 0.0020977503 0.0011881174 -0.0038364993 -222.27532 0 Loop time of 5.90064 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 = -222.274759544 -222.275323597 -222.275323597 Force two-norm initial, final = 0.432386 1.00063e-05 Force max component initial, final = 0.320514 8.46272e-06 Final line search alpha, max atom move = 1 8.46272e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2177 | 5.2177 | 5.2177 | 0.0 | 88.43 Neigh | 0.20569 | 0.20569 | 0.20569 | 0.0 | 3.49 Comm | 0.10549 | 0.10549 | 0.10549 | 0.0 | 1.79 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.02 Other | | 0.3705 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 86753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86753 -222.2559 -222.2559 40.473866 -51.24929 71.161897 101.50899 -222.2559 0 86800 -222.25617 -222.25617 -1.1457602 -1.3324455 2.8461088 -4.9509439 -222.25617 0 86900 -222.25618 -222.25618 0.93240167 0.46417074 1.1239697 1.2090646 -222.25618 0 87000 -222.25618 -222.25618 0.2964841 -0.36183796 0.35074721 0.90054305 -222.25618 0 87100 -222.25618 -222.25618 0.30524166 -0.061064213 0.1194652 0.85732399 -222.25618 0 87200 -222.25618 -222.25618 0.2237904 0.27090633 0.1916157 0.20884919 -222.25618 0 87300 -222.25618 -222.25618 0.054952537 0.080594287 -0.019133468 0.10339679 -222.25618 0 87400 -222.25618 -222.25618 -0.020544792 -0.17685298 0.052651598 0.062567004 -222.25618 0 87500 -222.25618 -222.25618 -0.028100848 0.030070704 -0.17834543 0.063972183 -222.25618 0 87549 -222.25618 -222.25618 0.015581529 0.010193274 0.021696988 0.014854324 -222.25618 0 Loop time of 7.95161 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.255898884 -222.25618316 -222.25618316 Force two-norm initial, final = 0.299881 7.94204e-05 Force max component initial, final = 0.223948 4.78686e-05 Final line search alpha, max atom move = 1 4.78686e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1959 | 7.1959 | 7.1959 | 0.0 | 90.50 Neigh | 0.1153 | 0.1153 | 0.1153 | 0.0 | 1.45 Comm | 0.1692 | 0.1692 | 0.1692 | 0.0 | 2.13 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.001513 | 0.001513 | 0.001513 | 0.0 | 0.02 Other | | 0.4694 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 28 Dangerous builds = 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 : 87549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87549 -222.24885 -222.24885 7.6481098 -26.156976 19.101138 30.000167 -222.24885 0 87600 -222.24889 -222.24889 0.1196767 0.048220095 0.13659711 0.1742129 -222.24889 0 87700 -222.24889 -222.24889 -0.0090533046 0.48417916 0.081780488 -0.59311956 -222.24889 0 87800 -222.24889 -222.24889 -0.029294677 0.12700131 0.033800724 -0.24868607 -222.24889 0 87900 -222.24889 -222.24889 0.024577242 0.0028282853 0.0070558748 0.063847565 -222.24889 0 88000 -222.24889 -222.24889 0.00095763412 7.755737e-05 0.00086624775 0.0019290972 -222.24889 0 88100 -222.24889 -222.24889 -0.00041280216 7.4444331e-05 -0.00067939432 -0.00063345649 -222.24889 0 88200 -222.24889 -222.24889 0.00044175607 0.00040503473 0.00060300155 0.00031723194 -222.24889 0 88300 -222.24889 -222.24889 -7.6506258e-06 -2.755488e-06 -2.8331842e-06 -1.7363205e-05 -222.24889 0 88400 -222.24889 -222.24889 -1.1284015e-08 -1.5490295e-08 -1.1818578e-08 -6.543172e-09 -222.24889 0 88420 -222.24889 -222.24889 -5.4228576e-08 -4.9333276e-08 -4.3920853e-08 -6.9431598e-08 -222.24889 0 Loop time of 8.59381 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 = -222.248851874 -222.248886711 -222.248886711 Force two-norm initial, final = 0.09912 2.16384e-10 Force max component initial, final = 0.0661925 1.53192e-10 Final line search alpha, max atom move = 1 1.53192e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.754 | 7.754 | 7.754 | 0.0 | 90.23 Neigh | 0.025388 | 0.025388 | 0.025388 | 0.0 | 0.30 Comm | 0.13027 | 0.13027 | 0.13027 | 0.0 | 1.52 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 0.02 Other | | 0.6822 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 88420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88420 -222.25426 -222.25426 8.4034498 18.018465 7.2574478 -0.06556344 -222.25426 0 88500 -222.25427 -222.25427 0.074897516 0.49219463 -0.089357309 -0.17814478 -222.25427 0 88600 -222.25427 -222.25427 -0.01131333 0.012833983 -0.0033980027 -0.043375969 -222.25427 0 88654 -222.25427 -222.25427 -0.0011329393 0.004099889 -0.005047421 -0.0024512858 -222.25427 0 Loop time of 2.33009 on 1 procs for 234 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.254260859 -222.254266882 -222.254266882 Force two-norm initial, final = 0.0439465 2.2331e-05 Force max component initial, final = 0.0397568 1.1137e-05 Final line search alpha, max atom move = 1 1.1137e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1235 | 2.1235 | 2.1235 | 0.0 | 91.13 Neigh | 0.026691 | 0.026691 | 0.026691 | 0.0 | 1.15 Comm | 0.029395 | 0.029395 | 0.029395 | 0.0 | 1.26 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.02 Other | | 0.15 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 88654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88654 -222.27177 -222.27177 -3.9867225 58.50861 -21.889801 -48.578976 -222.27177 0 88700 -222.27188 -222.27188 0.02811355 2.8104188 -8.1429169 5.4168388 -222.27188 0 88800 -222.27189 -222.27189 -0.48302845 -0.2013107 0.30462839 -1.552403 -222.27189 0 88900 -222.27189 -222.27189 -0.26305499 0.032378262 -0.69551931 -0.12602392 -222.27189 0 89000 -222.27189 -222.27189 0.3071795 -0.24295713 1.1923974 -0.027901745 -222.27189 0 89100 -222.27189 -222.27189 -0.0023645088 -0.014273384 -0.0040563595 0.011236218 -222.27189 0 89200 -222.27189 -222.27189 -0.00023932983 0.0020927985 -0.0012114065 -0.0015993814 -222.27189 0 89300 -222.27189 -222.27189 -0.00021569032 -0.00024649459 -7.4632429e-05 -0.00032594394 -222.27189 0 89316 -222.27189 -222.27189 -3.994502e-05 0.00023781415 -0.00014697598 -0.00021067324 -222.27189 0 Loop time of 6.73481 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.271770418 -222.27189366 -222.27189366 Force two-norm initial, final = 0.178074 7.96442e-07 Force max component initial, final = 0.129099 5.24687e-07 Final line search alpha, max atom move = 1 5.24687e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9623 | 5.9623 | 5.9623 | 0.0 | 88.53 Neigh | 0.23276 | 0.23276 | 0.23276 | 0.0 | 3.46 Comm | 0.12114 | 0.12114 | 0.12114 | 0.0 | 1.80 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.02 Other | | 0.4171 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 66 Dangerous builds = 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 : 89316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89316 -222.30014 -222.30014 -42.426815 82.892921 -93.731573 -116.44179 -222.30014 0 89400 -222.30056 -222.30056 4.1393489 1.5408531 8.3540651 2.5231286 -222.30056 0 89500 -222.30057 -222.30057 0.29895547 0.20275974 0.56562764 0.12847903 -222.30057 0 89600 -222.30057 -222.30057 0.19641859 0.18723848 0.12367685 0.27834043 -222.30057 0 89700 -222.30057 -222.30057 -0.012637559 -0.02556627 -0.0296624 0.017315995 -222.30057 0 89800 -222.30057 -222.30057 -0.023073004 -0.030042761 -0.0071999308 -0.031976321 -222.30057 0 89900 -222.30057 -222.30057 -0.00029023781 -0.00023821286 -0.001166532 0.00053403143 -222.30057 0 90000 -222.30057 -222.30057 -1.0184189e-05 -1.1514423e-05 -1.3004552e-06 -1.7737688e-05 -222.30057 0 90006 -222.30057 -222.30057 -1.7302166e-06 -3.5318565e-06 -1.4508687e-06 -2.0792461e-07 -222.30057 0 Loop time of 6.98286 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.30013859 -222.300566863 -222.300566863 Force two-norm initial, final = 0.382187 1.19885e-08 Force max component initial, final = 0.256924 7.79101e-09 Final line search alpha, max atom move = 1 7.79101e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1383 | 6.1383 | 6.1383 | 0.0 | 87.91 Neigh | 0.27281 | 0.27281 | 0.27281 | 0.0 | 3.91 Comm | 0.21979 | 0.21979 | 0.21979 | 0.0 | 3.15 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.001379 | 0.001379 | 0.001379 | 0.0 | 0.02 Other | | 0.3503 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90006 -222.33789 -222.33789 -38.029374 121.54499 -92.389559 -143.24355 -222.33789 0 90100 -222.33854 -222.33854 2.1240191 0.73335555 -0.84252229 6.4812241 -222.33854 0 90200 -222.33855 -222.33855 0.82567069 -0.54140886 1.8112766 1.2071444 -222.33855 0 90300 -222.33855 -222.33855 -0.3385723 -0.05466562 -0.67218667 -0.2888646 -222.33855 0 90400 -222.33855 -222.33855 -0.10477322 -0.21033643 -0.21149548 0.10751224 -222.33855 0 90500 -222.33855 -222.33855 -0.017365278 -0.016594417 -0.0097169299 -0.025784488 -222.33855 0 90600 -222.33855 -222.33855 -0.0006864586 -0.00044548906 -0.00082604158 -0.00078784517 -222.33855 0 90700 -222.33855 -222.33855 -0.00022993586 -0.00070098183 0.00021443769 -0.00020326344 -222.33855 0 90800 -222.33855 -222.33855 -2.2468752e-08 -2.1237732e-08 -3.2508626e-08 -1.3659898e-08 -222.33855 0 90900 -222.33855 -222.33855 6.3237347e-10 3.2665047e-09 1.668157e-10 -1.5362e-09 -222.33855 0 90944 -222.33855 -222.33855 5.3619453e-10 1.5384392e-09 -2.4523573e-09 2.5225017e-09 -222.33855 0 Loop time of 9.53119 on 1 procs for 938 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.337894473 -222.338553861 -222.338553861 Force two-norm initial, final = 0.468188 1.07841e-11 Force max component initial, final = 0.316028 5.56559e-12 Final line search alpha, max atom move = 1 5.56559e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3731 | 8.3731 | 8.3731 | 0.0 | 87.85 Neigh | 0.34503 | 0.34503 | 0.34503 | 0.0 | 3.62 Comm | 0.24322 | 0.24322 | 0.24322 | 0.0 | 2.55 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0018852 | 0.0018852 | 0.0018852 | 0.0 | 0.02 Other | | 0.5677 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 102 Dangerous builds = 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 : 90944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90944 -222.38006 -222.38006 -48.819614 148.41815 -132.88156 -161.99543 -222.38006 0 91000 -222.38091 -222.38091 -2.1436559 0.39334986 0.73939879 -7.5637163 -222.38091 0 91100 -222.38093 -222.38093 -0.24584025 -0.66168967 -0.5441728 0.46834171 -222.38093 0 91200 -222.38093 -222.38093 0.075200722 -0.23252663 -0.25648869 0.71461749 -222.38093 0 91300 -222.38093 -222.38093 -0.11654373 -0.48553785 -0.97454436 1.110451 -222.38093 0 91400 -222.38093 -222.38093 0.10055645 0.063555162 -0.068658642 0.30677284 -222.38093 0 91500 -222.38093 -222.38093 0.014369324 -0.0019525773 -0.0022471007 0.047307649 -222.38093 0 91600 -222.38093 -222.38093 0.0080933063 0.0028529333 -0.0087850317 0.030212017 -222.38093 0 91700 -222.38093 -222.38093 -0.0076411201 -0.03487168 0.019167414 -0.0072190943 -222.38093 0 91800 -222.38093 -222.38093 -0.00019478593 -3.7298199e-05 -9.5529746e-05 -0.00045152983 -222.38093 0 91900 -222.38093 -222.38093 -0.00011294157 0.00010479639 -0.00033860313 -0.00010501798 -222.38093 0 92000 -222.38093 -222.38093 -5.5429079e-09 -1.0575828e-07 1.3026852e-07 -4.1138958e-08 -222.38093 0 92100 -222.38093 -222.38093 1.7625344e-08 -3.6489289e-08 5.2339797e-08 3.7025524e-08 -222.38093 0 92195 -222.38093 -222.38093 1.0513104e-08 4.6841852e-09 2.0406261e-08 6.4488671e-09 -222.38093 0 Loop time of 12.5413 on 1 procs for 1251 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.380057981 -222.380934633 -222.380934633 Force two-norm initial, final = 0.573118 4.8486e-11 Force max component initial, final = 0.357364 4.50195e-11 Final line search alpha, max atom move = 1 4.50195e-11 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.316 | 11.316 | 11.316 | 0.0 | 90.23 Neigh | 0.11117 | 0.11117 | 0.11117 | 0.0 | 0.89 Comm | 0.24036 | 0.24036 | 0.24036 | 0.0 | 1.92 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.022893 | 0.022893 | 0.022893 | 0.0 | 0.18 Other | | 0.8504 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92195 -222.42194 -222.42194 -20.540168 195.97345 -139.61402 -117.97994 -222.42194 0 92200 -222.42246 -222.42246 -92.067218 -79.64741 -131.71518 -64.83906 -222.42246 0 92300 -222.42272 -222.42272 -0.97103364 1.0005551 -0.93838467 -2.9752713 -222.42272 0 92400 -222.42273 -222.42273 -0.68089304 -0.49292573 -0.68732871 -0.86242467 -222.42273 0 92500 -222.42273 -222.42273 0.048712547 -0.0060729357 -0.033426707 0.18563728 -222.42273 0 92600 -222.42273 -222.42273 0.0061915877 0.0070559887 0.006639805 0.0048789693 -222.42273 0 92631 -222.42273 -222.42273 -0.010994758 -0.024096811 -0.0054701836 -0.0034172805 -222.42273 0 Loop time of 4.42578 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.421940707 -222.422730355 -222.422730355 Force two-norm initial, final = 0.596719 5.50992e-05 Force max component initial, final = 0.432267 5.31291e-05 Final line search alpha, max atom move = 1 5.31291e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9517 | 3.9517 | 3.9517 | 0.0 | 89.29 Neigh | 0.15022 | 0.15022 | 0.15022 | 0.0 | 3.39 Comm | 0.11661 | 0.11661 | 0.11661 | 0.0 | 2.63 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.02 Other | | 0.2062 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92631 -222.45729 -222.45729 -20.872344 195.67576 -148.27464 -110.01816 -222.45729 0 92700 -222.45786 -222.45786 0.77800389 -3.2597196 3.444286 2.1494453 -222.45786 0 92800 -222.45787 -222.45787 -0.1206606 0.29444157 0.10667537 -0.76309875 -222.45787 0 92900 -222.45787 -222.45787 -1.3565351 -1.1933602 -2.2875663 -0.58867883 -222.45787 0 93000 -222.45787 -222.45787 0.12460778 0.1986591 0.15416725 0.020996994 -222.45787 0 93100 -222.45787 -222.45787 -0.13385733 -0.14627546 -0.17252671 -0.082769827 -222.45787 0 93200 -222.45787 -222.45787 0.0282425 0.03091834 0.10956679 -0.055757626 -222.45787 0 93300 -222.45787 -222.45787 0.050710663 0.081706543 0.099674773 -0.029249326 -222.45787 0 93400 -222.45787 -222.45787 -0.022790561 0.0056044537 -0.034113281 -0.039862856 -222.45787 0 93500 -222.45787 -222.45787 -6.9881396e-05 -0.00018184373 0.00015935492 -0.00018715538 -222.45787 0 93600 -222.45787 -222.45787 -2.7561597e-06 -1.049527e-05 -7.3934944e-06 9.6202854e-06 -222.45787 0 93632 -222.45787 -222.45787 -4.7871206e-06 1.8652685e-06 -8.8434621e-06 -7.3831682e-06 -222.45787 0 Loop time of 9.97841 on 1 procs for 1001 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.457287275 -222.457869679 -222.457869679 Force two-norm initial, final = 0.597307 2.58174e-08 Force max component initial, final = 0.431573 1.95088e-08 Final line search alpha, max atom move = 1 1.95088e-08 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0022 | 9.0022 | 9.0022 | 0.0 | 90.22 Neigh | 0.23383 | 0.23383 | 0.23383 | 0.0 | 2.34 Comm | 0.17777 | 0.17777 | 0.17777 | 0.0 | 1.78 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.018234 | 0.018234 | 0.018234 | 0.0 | 0.18 Other | | 0.5461 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 56 Dangerous builds = 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 : 93632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93632 -222.47825 -222.47825 7.1464175 216.47915 -159.13889 -35.901007 -222.47825 0 93700 -222.4785 -222.4785 0.59554016 -1.3174714 0.87392453 2.2301673 -222.4785 0 93800 -222.4785 -222.4785 -0.035920785 -0.0146688 -0.049801608 -0.043291947 -222.4785 0 93900 -222.4785 -222.4785 -0.091181356 0.082629378 -0.033313279 -0.32286017 -222.4785 0 94000 -222.4785 -222.4785 0.0052367192 -0.05228934 0.053904196 0.014095303 -222.4785 0 94087 -222.4785 -222.4785 0.004997563 0.0053916952 0.0044559439 0.00514505 -222.4785 0 Loop time of 4.51495 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.478252436 -222.478502278 -222.478502278 Force two-norm initial, final = 0.598955 2.63982e-05 Force max component initial, final = 0.477431 1.18868e-05 Final line search alpha, max atom move = 1 1.18868e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0357 | 4.0357 | 4.0357 | 0.0 | 89.38 Neigh | 0.11701 | 0.11701 | 0.11701 | 0.0 | 2.59 Comm | 0.091055 | 0.091055 | 0.091055 | 0.0 | 2.02 Output | 0.020511 | 0.020511 | 0.020511 | 0.0 | 0.45 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.02 Other | | 0.2498 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 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 : 94087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94087 -222.47639 -222.47639 2.2498304 177.07552 -177.64801 7.3219867 -222.47639 0 94100 -222.47654 -222.47654 -0.83074667 -1.7112836 -1.4357784 0.65482205 -222.47654 0 94200 -222.47654 -222.47654 0.10538834 0.24027748 0.23106861 -0.15518107 -222.47654 0 94300 -222.47654 -222.47654 0.16498081 -0.057420952 -0.21637771 0.76874109 -222.47654 0 94400 -222.47654 -222.47654 0.020932287 0.078495036 0.064434067 -0.080132243 -222.47654 0 94500 -222.47654 -222.47654 -0.038962845 -0.004607568 -0.06740373 -0.044877237 -222.47654 0 94600 -222.47654 -222.47654 2.9070626e-05 3.4909146e-05 2.2148421e-05 3.0154311e-05 -222.47654 0 94700 -222.47654 -222.47654 5.4185245e-06 3.2588673e-06 8.480579e-06 4.5161272e-06 -222.47654 0 94800 -222.47654 -222.47654 -1.0836858e-10 -1.6049932e-08 -3.5143519e-09 1.9239178e-08 -222.47654 0 94815 -222.47654 -222.47654 -2.25223e-09 8.4489126e-08 4.990737e-08 -1.4115319e-07 -222.47654 0 Loop time of 7.19945 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.476391764 -222.476542701 -222.476542701 Force two-norm initial, final = 0.553642 3.92464e-10 Force max component initial, final = 0.391798 3.11309e-10 Final line search alpha, max atom move = 1 3.11309e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3243 | 6.3243 | 6.3243 | 0.0 | 87.84 Neigh | 0.050883 | 0.050883 | 0.050883 | 0.0 | 0.71 Comm | 0.30458 | 0.30458 | 0.30458 | 0.0 | 4.23 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.042094 | 0.042094 | 0.042094 | 0.0 | 0.58 Other | | 0.4774 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94815 -222.44676 -222.44676 2.1023731 123.82882 -188.98313 71.461433 -222.44676 0 94900 -222.44712 -222.44712 -0.20106237 -0.2780783 -0.010217211 -0.31489161 -222.44712 0 95000 -222.44712 -222.44712 -0.12104285 -0.06356087 -0.13221834 -0.16734933 -222.44712 0 95100 -222.44712 -222.44712 -0.14715121 -0.24195643 -0.071573369 -0.12792382 -222.44712 0 95200 -222.44712 -222.44712 -0.0014007421 -0.046116478 0.021861743 0.020052508 -222.44712 0 95300 -222.44712 -222.44712 -6.7649747e-07 -3.9839917e-05 3.746278e-05 3.4764457e-07 -222.44712 0 95400 -222.44712 -222.44712 1.1171445e-08 4.2636432e-08 2.8183465e-08 -3.7305561e-08 -222.44712 0 95482 -222.44712 -222.44712 1.4260211e-08 2.016905e-10 -5.6057329e-09 4.8184676e-08 -222.44712 0 Loop time of 6.65678 on 1 procs for 667 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.446759073 -222.447122665 -222.447122665 Force two-norm initial, final = 0.525743 1.09221e-10 Force max component initial, final = 0.416799 1.06261e-10 Final line search alpha, max atom move = 1 1.06261e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8834 | 5.8834 | 5.8834 | 0.0 | 88.38 Neigh | 0.11713 | 0.11713 | 0.11713 | 0.0 | 1.76 Comm | 0.16468 | 0.16468 | 0.16468 | 0.0 | 2.47 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0013177 | 0.0013177 | 0.0013177 | 0.0 | 0.02 Other | | 0.49 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95482 -222.3868 -222.3868 39.025914 101.43267 -175.88035 191.52542 -222.3868 0 95500 -222.38805 -222.38805 -30.190157 -40.55112 -62.700434 12.681084 -222.38805 0 95600 -222.38829 -222.38829 3.2596992 0.9631035 7.863651 0.95234306 -222.38829 0 95700 -222.3883 -222.3883 1.3563489 1.8905813 1.6093633 0.56910215 -222.3883 0 95800 -222.38831 -222.38831 -1.0524302 -0.96258076 -0.81717433 -1.3775357 -222.38831 0 95900 -222.38831 -222.38831 -0.0041742063 -0.0097404281 0.0007341412 -0.003516332 -222.38831 0 96000 -222.38831 -222.38831 -8.3946924e-05 -6.8123842e-05 -0.00011827721 -6.5439718e-05 -222.38831 0 96100 -222.38831 -222.38831 5.2986781e-09 -6.6677416e-08 5.2409609e-08 3.0163841e-08 -222.38831 0 96135 -222.38831 -222.38831 6.1084871e-08 2.1807929e-08 8.9513237e-08 7.1933446e-08 -222.38831 0 Loop time of 6.75509 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.386796248 -222.38830626 -222.38830626 Force two-norm initial, final = 0.627866 2.71031e-10 Force max component initial, final = 0.422408 1.97495e-10 Final line search alpha, max atom move = 1 1.97495e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7828 | 5.7828 | 5.7828 | 0.0 | 85.61 Neigh | 0.40863 | 0.40863 | 0.40863 | 0.0 | 6.05 Comm | 0.1468 | 0.1468 | 0.1468 | 0.0 | 2.17 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.021611 | 0.021611 | 0.021611 | 0.0 | 0.32 Other | | 0.3951 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 96135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96135 -222.29975 -222.29975 94.170043 73.792406 -139.75785 348.47557 -222.29975 0 96200 -222.30326 -222.30326 2.7899696 17.815103 -16.180756 6.7355616 -222.30326 0 96300 -222.30335 -222.30335 0.0007158097 -0.34737731 1.6100073 -1.2604826 -222.30335 0 96400 -222.30335 -222.30335 0.26393116 0.70460588 0.33646884 -0.24928123 -222.30335 0 96500 -222.30335 -222.30335 0.012365 0.0094848661 -0.049208902 0.076819036 -222.30335 0 96600 -222.30335 -222.30335 0.010317604 -0.0011122634 -0.0084016117 0.040466688 -222.30335 0 96700 -222.30335 -222.30335 -0.00091159441 -0.00047681405 -0.0023557287 9.7759511e-05 -222.30335 0 Loop time of 5.89187 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 = -222.299747615 -222.303352006 -222.303352006 Force two-norm initial, final = 0.864848 5.38204e-06 Force max component initial, final = 0.768633 5.19841e-06 Final line search alpha, max atom move = 1 5.19841e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0237 | 5.0237 | 5.0237 | 0.0 | 85.27 Neigh | 0.33786 | 0.33786 | 0.33786 | 0.0 | 5.73 Comm | 0.18472 | 0.18472 | 0.18472 | 0.0 | 3.14 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.02 Other | | 0.3442 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96700 -222.19169 -222.19169 103.68728 -13.512029 -119.40604 443.97992 -222.19169 0 96800 -222.19719 -222.19719 -1.4400983 -20.362065 25.045619 -9.0038495 -222.19719 0 96900 -222.19722 -222.19722 -1.2985358 -0.99549075 -2.162667 -0.73744951 -222.19722 0 97000 -222.19722 -222.19722 0.66786669 1.2921689 0.6696224 0.041808808 -222.19722 0 97100 -222.19722 -222.19722 -0.15103652 -0.24310478 -0.10833101 -0.10167377 -222.19722 0 97200 -222.19722 -222.19722 -0.27464381 -0.24170666 -0.36643776 -0.21578703 -222.19722 0 97300 -222.19722 -222.19722 -0.10207112 -0.13377604 -0.065083029 -0.10735429 -222.19722 0 97400 -222.19722 -222.19722 -0.12200863 -0.048856647 -0.17858822 -0.13858103 -222.19722 0 97500 -222.19722 -222.19722 0.00055758636 0.00037470651 0.00046290562 0.00083514695 -222.19722 0 97600 -222.19722 -222.19722 5.1018968e-08 -1.280079e-07 1.7546613e-07 1.0559867e-07 -222.19722 0 97700 -222.19722 -222.19722 1.6790103e-08 6.0829957e-08 2.5620306e-08 -3.6079954e-08 -222.19722 0 97720 -222.19722 -222.19722 -2.1309942e-10 3.183137e-09 -4.4666527e-09 6.442174e-10 -222.19722 0 Loop time of 10.4056 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.191694758 -222.197220027 -222.197220027 Force two-norm initial, final = 1.04217 2.39889e-11 Force max component initial, final = 0.979525 9.85827e-12 Final line search alpha, max atom move = 1 9.85827e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1147 | 9.1147 | 9.1147 | 0.0 | 87.59 Neigh | 0.38797 | 0.38797 | 0.38797 | 0.0 | 3.73 Comm | 0.16114 | 0.16114 | 0.16114 | 0.0 | 1.55 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0019782 | 0.0019782 | 0.0019782 | 0.0 | 0.02 Other | | 0.7395 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 114 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 : 97720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97720 -222.06835 -222.06835 129.15777 -38.534496 -96.002636 522.01045 -222.06835 0 97800 -222.07555 -222.07555 3.331858 10.51527 3.6333705 -4.1530662 -222.07555 0 97900 -222.07565 -222.07565 0.12317666 0.14909018 -0.39121361 0.61165342 -222.07565 0 98000 -222.07565 -222.07565 0.46994967 -0.57992628 1.6027513 0.38702404 -222.07565 0 98100 -222.07565 -222.07565 0.094465865 -0.088250744 0.27315332 0.098495021 -222.07565 0 98200 -222.07565 -222.07565 0.0084659577 0.0570502 -0.018887158 -0.012765168 -222.07565 0 98300 -222.07565 -222.07565 0.008007277 0.0031625954 0.0094965126 0.011362723 -222.07565 0 98400 -222.07565 -222.07565 0.0050649099 -0.0056322746 0.0083686736 0.012458331 -222.07565 0 98489 -222.07565 -222.07565 -0.00013036018 0.00020052105 -0.00040779392 -0.00018380767 -222.07565 0 Loop time of 7.88517 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.06834903 -222.075652677 -222.075652677 Force two-norm initial, final = 1.20619 1.09747e-06 Force max component initial, final = 1.15198 9.00284e-07 Final line search alpha, max atom move = 1 9.00284e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6739 | 6.6739 | 6.6739 | 0.0 | 84.64 Neigh | 0.36835 | 0.36835 | 0.36835 | 0.0 | 4.67 Comm | 0.17148 | 0.17148 | 0.17148 | 0.0 | 2.17 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0015018 | 0.0015018 | 0.0015018 | 0.0 | 0.02 Other | | 0.6697 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98489 -221.93841 -221.93841 139.38194 -72.604756 -74.390717 565.14129 -221.93841 0 98500 -221.94492 -221.94492 9.2281777 10.820783 11.83413 5.0296201 -221.94492 0 98600 -221.94661 -221.94661 -5.6614992 -6.7457131 -3.5282974 -6.7104872 -221.94661 0 98700 -221.94665 -221.94665 0.25094143 0.32546344 1.0178798 -0.59051896 -221.94665 0 98800 -221.94665 -221.94665 0.31726704 0.37930382 0.62466663 -0.052169338 -221.94665 0 98900 -221.94665 -221.94665 0.088180977 -0.030507736 0.09724124 0.19780943 -221.94665 0 99000 -221.94665 -221.94665 0.023997264 -0.0058772317 0.038993611 0.038875413 -221.94665 0 99100 -221.94665 -221.94665 0.024164948 0.033952399 0.041328701 -0.0027862552 -221.94665 0 99163 -221.94665 -221.94665 -0.0067488267 -0.010877454 -0.00076631235 -0.0086027135 -221.94665 0 Loop time of 7.10104 on 1 procs for 674 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.938407428 -221.946653997 -221.946653997 Force two-norm initial, final = 1.30208 4.74714e-05 Force max component initial, final = 1.24758 2.40262e-05 Final line search alpha, max atom move = 1 2.40262e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8193 | 5.8193 | 5.8193 | 0.0 | 81.95 Neigh | 0.50947 | 0.50947 | 0.50947 | 0.0 | 7.17 Comm | 0.14545 | 0.14545 | 0.14545 | 0.0 | 2.05 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.037982 | 0.037982 | 0.037982 | 0.0 | 0.53 Other | | 0.5885 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 99163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99163 -221.80905 -221.80905 141.71062 -95.787233 -55.851597 576.77068 -221.80905 0 99200 -221.81684 -221.81684 3.7794661 7.8008198 2.8034088 0.73416982 -221.81684 0 99300 -221.81736 -221.81736 3.685616 3.7010497 0.78930482 6.5664936 -221.81736 0 99400 -221.81737 -221.81737 0.07208096 0.52628222 0.26131127 -0.57135061 -221.81737 0 99500 -221.81737 -221.81737 0.43726215 0.72292186 0.20576064 0.38310397 -221.81737 0 99600 -221.81737 -221.81737 -0.050248813 -0.06401295 -0.028268818 -0.05846467 -221.81737 0 99700 -221.81737 -221.81737 0.010160175 -0.010252112 0.033150121 0.0075825165 -221.81737 0 99800 -221.81737 -221.81737 0.00011128801 -0.003102262 0.0028614367 0.00057468927 -221.81737 0 99900 -221.81737 -221.81737 0.00041640857 0.00043653819 0.00040982539 0.00040286211 -221.81737 0 100000 -221.81737 -221.81737 -2.820667e-08 2.2650368e-06 -7.651864e-07 -1.5844704e-06 -221.81737 0 100015 -221.81737 -221.81737 -5.708868e-09 -2.1593029e-08 -2.7935756e-09 7.260001e-09 -221.81737 0 Loop time of 8.8124 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 = -221.809051409 -221.817374523 -221.817374523 Force two-norm initial, final = 1.33032 1.71717e-10 Force max component initial, final = 1.27374 4.77145e-11 Final line search alpha, max atom move = 1 4.77145e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7635 | 7.7635 | 7.7635 | 0.0 | 88.10 Neigh | 0.3455 | 0.3455 | 0.3455 | 0.0 | 3.92 Comm | 0.23262 | 0.23262 | 0.23262 | 0.0 | 2.64 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0016105 | 0.0016105 | 0.0016105 | 0.0 | 0.02 Other | | 0.4689 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 100015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100015 -221.68582 -221.68582 137.44642 -108.01043 -40.730521 561.0802 -221.68582 0 100100 -221.69336 -221.69336 -0.22877785 5.6233051 0.76366287 -7.0733015 -221.69336 0 100200 -221.69349 -221.69349 -0.3231375 -1.0003984 -0.89005777 0.9210437 -221.69349 0 100300 -221.6935 -221.6935 -0.41981595 -0.057490755 -1.1412184 -0.060738714 -221.6935 0 100400 -221.6935 -221.6935 0.46028909 0.29695787 0.94697941 0.13693001 -221.6935 0 100500 -221.6935 -221.6935 0.0053579678 0.0073955578 0.023244284 -0.014565938 -221.6935 0 100600 -221.6935 -221.6935 -7.272977e-06 0.00044078096 -0.00051615989 5.3560005e-05 -221.6935 0 100700 -221.6935 -221.6935 1.3492856e-05 3.7600506e-05 4.2000781e-05 -3.912272e-05 -221.6935 0 100800 -221.6935 -221.6935 2.8102356e-08 3.2154179e-08 2.5153205e-08 2.6999683e-08 -221.6935 0 100810 -221.6935 -221.6935 2.3038359e-09 3.1641699e-09 8.0884958e-10 2.9384881e-09 -221.6935 0 Loop time of 8.31289 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.685819447 -221.693497739 -221.693497739 Force two-norm initial, final = 1.29693 3.26981e-11 Force max component initial, final = 1.23958 7.04605e-12 Final line search alpha, max atom move = 1 7.04605e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1742 | 7.1742 | 7.1742 | 0.0 | 86.30 Neigh | 0.46827 | 0.46827 | 0.46827 | 0.0 | 5.63 Comm | 0.20642 | 0.20642 | 0.20642 | 0.0 | 2.48 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0016251 | 0.0016251 | 0.0016251 | 0.0 | 0.02 Other | | 0.4621 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 122 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 : 100810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100810 -221.57261 -221.57261 128.10888 -110.52744 -28.818353 523.67242 -221.57261 0 100900 -221.57902 -221.57902 -7.3444086 -22.846785 5.5798223 -4.7662627 -221.57902 0 101000 -221.57916 -221.57916 -0.15827483 0.35552471 0.79524215 -1.6255913 -221.57916 0 101100 -221.57917 -221.57917 0.17687611 0.94707745 -0.078599866 -0.33784924 -221.57917 0 101200 -221.57917 -221.57917 0.005785042 -0.072341628 0.02986141 0.059835345 -221.57917 0 101300 -221.57917 -221.57917 -0.0058686738 -0.01817892 -0.011567023 0.012139922 -221.57917 0 101400 -221.57917 -221.57917 -0.0074828557 -0.014641664 -0.0024537683 -0.0053531346 -221.57917 0 101500 -221.57917 -221.57917 -3.8145469e-05 -9.1570639e-05 2.3490918e-05 -4.6356686e-05 -221.57917 0 101567 -221.57917 -221.57917 3.0909547e-06 -4.5789381e-06 -8.9694109e-06 2.2821213e-05 -221.57917 0 Loop time of 8.0821 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.572609878 -221.579168479 -221.579168479 Force two-norm initial, final = 1.21307 5.6343e-08 Force max component initial, final = 1.15741 5.04335e-08 Final line search alpha, max atom move = 1 5.04335e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7013 | 6.7013 | 6.7013 | 0.0 | 82.92 Neigh | 0.5681 | 0.5681 | 0.5681 | 0.0 | 7.03 Comm | 0.17414 | 0.17414 | 0.17414 | 0.0 | 2.15 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.042213 | 0.042213 | 0.042213 | 0.0 | 0.52 Other | | 0.5962 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 101567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101567 -221.47225 -221.47225 107.9464 -119.80889 -23.297528 466.94563 -221.47225 0 101600 -221.47703 -221.47703 -12.535626 26.529363 -73.771083 9.6348423 -221.47703 0 101700 -221.47737 -221.47737 13.772419 28.834808 12.475381 0.007066562 -221.47737 0 101800 -221.4774 -221.4774 0.82236116 2.1167203 0.99968603 -0.64932285 -221.4774 0 101900 -221.4774 -221.4774 0.017013076 -0.29317421 0.44499465 -0.10078121 -221.4774 0 102000 -221.4774 -221.4774 -0.0077859788 -0.069665896 -0.007879385 0.054187345 -221.4774 0 102100 -221.4774 -221.4774 -0.00014744578 4.4110551e-05 -0.00030040493 -0.00018604297 -221.4774 0 102200 -221.4774 -221.4774 -3.8899722e-07 -1.5019532e-06 3.3594926e-07 -9.8773501e-10 -221.4774 0 102300 -221.4774 -221.4774 -1.5337227e-08 -4.5198873e-08 5.1199257e-09 -5.9327341e-09 -221.4774 0 102400 -221.4774 -221.4774 4.4975368e-11 4.1446229e-09 1.6356951e-09 -5.6453919e-09 -221.4774 0 102500 -221.4774 -221.4774 -4.6356886e-09 -4.1002125e-09 -6.6099958e-09 -3.1968575e-09 -221.4774 0 102506 -221.4774 -221.4774 -6.0420688e-10 -3.7669071e-09 4.6465355e-09 -2.692249e-09 -221.4774 0 Loop time of 9.85565 on 1 procs for 939 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.472251766 -221.477398815 -221.477398815 Force two-norm initial, final = 1.09164 1.45569e-11 Force max component initial, final = 1.03243 1.02764e-11 Final line search alpha, max atom move = 1 1.02764e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4813 | 8.4813 | 8.4813 | 0.0 | 86.06 Neigh | 0.48362 | 0.48362 | 0.48362 | 0.0 | 4.91 Comm | 0.29498 | 0.29498 | 0.29498 | 0.0 | 2.99 Output | 0.020659 | 0.020659 | 0.020659 | 0.0 | 0.21 Modify | 0.022219 | 0.022219 | 0.022219 | 0.0 | 0.23 Other | | 0.5528 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 102506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102506 -221.38688 -221.38688 84.546599 -123.90884 -21.144594 398.69323 -221.38688 0 102600 -221.39052 -221.39052 2.183916 -1.6574398 15.980576 -7.7713887 -221.39052 0 102700 -221.39059 -221.39059 0.21121786 0.17262049 0.11273481 0.3482983 -221.39059 0 102800 -221.39059 -221.39059 0.11897685 -0.3988951 0.66598098 0.089844668 -221.39059 0 102900 -221.39059 -221.39059 0.26376095 0.067913502 0.019895872 0.70347349 -221.39059 0 102971 -221.39059 -221.39059 0.0020802813 0.00054377674 0.00079715208 0.004899915 -221.39059 0 Loop time of 5.05282 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.386879196 -221.390594469 -221.390594469 Force two-norm initial, final = 0.94477 1.85233e-05 Force max component initial, final = 0.881824 1.08366e-05 Final line search alpha, max atom move = 1 1.08366e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1063 | 4.1063 | 4.1063 | 0.0 | 81.27 Neigh | 0.42273 | 0.42273 | 0.42273 | 0.0 | 8.37 Comm | 0.17801 | 0.17801 | 0.17801 | 0.0 | 3.52 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.02 Other | | 0.3448 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102971 -221.31745 -221.31745 73.294602 -96.209359 -13.345996 329.43916 -221.31745 0 103000 -221.31978 -221.31978 3.9436858 4.0010564 4.3449149 3.4850861 -221.31978 0 103100 -221.31996 -221.31996 0.71885741 0.49820184 3.2958878 -1.6375174 -221.31996 0 103200 -221.31996 -221.31996 0.28951208 0.57750302 0.22116397 0.069869261 -221.31996 0 103300 -221.31996 -221.31996 -0.34423046 -1.1806961 0.23672898 -0.088724229 -221.31996 0 103400 -221.31996 -221.31996 5.0852948e-05 0.0019587321 0.0010330771 -0.0028392504 -221.31996 0 103474 -221.31996 -221.31996 5.1515015e-05 0.00037247542 -0.00017575074 -4.2179633e-05 -221.31996 0 Loop time of 5.38246 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.317451247 -221.319964569 -221.319964569 Force two-norm initial, final = 0.776241 1.37631e-06 Force max component initial, final = 0.728854 8.24363e-07 Final line search alpha, max atom move = 1 8.24363e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5204 | 4.5204 | 4.5204 | 0.0 | 83.98 Neigh | 0.34531 | 0.34531 | 0.34531 | 0.0 | 6.42 Comm | 0.21916 | 0.21916 | 0.21916 | 0.0 | 4.07 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.02 Other | | 0.2964 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 102 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103474 -221.26415 -221.26415 48.040382 -76.197475 -12.593105 232.91173 -221.26415 0 103500 -221.26547 -221.26547 -12.80149 -11.223759 -30.330794 3.1500841 -221.26547 0 103600 -221.26561 -221.26561 1.84416 0.33456851 2.6657725 2.5321391 -221.26561 0 103700 -221.26561 -221.26561 -0.45125538 -0.76495503 0.41120239 -1.0000135 -221.26561 0 103800 -221.26561 -221.26561 -0.032295159 0.039726525 -0.75022216 0.61361016 -221.26561 0 103900 -221.26561 -221.26561 -0.0015232323 0.02396466 -0.01410403 -0.014430327 -221.26561 0 104000 -221.26561 -221.26561 -0.00048843047 -0.0005761164 -0.00093483796 4.5662945e-05 -221.26561 0 104100 -221.26561 -221.26561 -1.9375978e-06 -6.1108818e-06 -4.2756171e-06 4.5737054e-06 -221.26561 0 104200 -221.26561 -221.26561 1.3290448e-08 5.9212992e-07 -5.5416489e-07 1.9063158e-09 -221.26561 0 104288 -221.26561 -221.26561 1.293651e-08 6.9231066e-09 1.3644839e-08 1.8241583e-08 -221.26561 0 Loop time of 8.32931 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.264154478 -221.265613172 -221.265613172 Force two-norm initial, final = 0.55599 5.3008e-11 Force max component initial, final = 0.515423 4.03667e-11 Final line search alpha, max atom move = 1 4.03667e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4007 | 7.4007 | 7.4007 | 0.0 | 88.85 Neigh | 0.2462 | 0.2462 | 0.2462 | 0.0 | 2.96 Comm | 0.20096 | 0.20096 | 0.20096 | 0.0 | 2.41 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.021987 | 0.021987 | 0.021987 | 0.0 | 0.26 Other | | 0.4592 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 104288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104288 -221.2275 -221.2275 28.804065 -55.794338 -10.066531 152.27307 -221.2275 0 104300 -221.22802 -221.22802 -13.412233 -22.059125 -8.7827474 -9.3948253 -221.22802 0 104400 -221.22814 -221.22814 -1.017801 -1.5452409 -0.93474676 -0.57341546 -221.22814 0 104500 -221.22814 -221.22814 0.066237821 -0.84431253 -0.26833826 1.3113643 -221.22814 0 104600 -221.22814 -221.22814 0.12225487 0.39902949 0.11672957 -0.14899445 -221.22814 0 104700 -221.22814 -221.22814 -0.034600981 0.37624161 -0.10729114 -0.37275342 -221.22814 0 104800 -221.22814 -221.22814 0.002431809 0.02670471 -0.0082260951 -0.011183188 -221.22814 0 104900 -221.22814 -221.22814 5.0171016e-05 0.00033822042 -0.00043363425 0.00024592688 -221.22814 0 105000 -221.22814 -221.22814 3.484712e-07 5.7550291e-07 8.9071857e-08 3.8083885e-07 -221.22814 0 105099 -221.22814 -221.22814 2.3675158e-08 3.1371286e-08 -1.8019037e-08 5.7673225e-08 -221.22814 0 Loop time of 8.21789 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.22750411 -221.228141578 -221.228141578 Force two-norm initial, final = 0.368615 1.51125e-10 Force max component initial, final = 0.337043 1.2765e-10 Final line search alpha, max atom move = 1 1.2765e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2208 | 7.2208 | 7.2208 | 0.0 | 87.87 Neigh | 0.21801 | 0.21801 | 0.21801 | 0.0 | 2.65 Comm | 0.28602 | 0.28602 | 0.28602 | 0.0 | 3.48 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0015635 | 0.0015635 | 0.0015635 | 0.0 | 0.02 Other | | 0.4912 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 105099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105099 -221.20754 -221.20754 9.4862842 -34.502921 -8.1215566 71.08333 -221.20754 0 105100 -221.20755 -221.20755 -7.1757753 -8.6026221 -2.3823654 -10.542338 -221.20755 0 105200 -221.20769 -221.20769 0.12094983 0.43198944 0.1835116 -0.25265155 -221.20769 0 105300 -221.20769 -221.20769 0.037342552 0.11626673 0.028425681 -0.032664752 -221.20769 0 105400 -221.20769 -221.20769 0.00088948607 0.0030416028 -0.00081523398 0.00044208936 -221.20769 0 105500 -221.20769 -221.20769 6.8914796e-05 0.0010635937 -0.0010282196 0.00017137032 -221.20769 0 105531 -221.20769 -221.20769 -8.6976758e-06 0.00012621984 0.00017288004 -0.00032519292 -221.20769 0 Loop time of 4.31702 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.207535803 -221.207690745 -221.207690745 Force two-norm initial, final = 0.18068 8.63018e-07 Force max component initial, final = 0.157354 7.19847e-07 Final line search alpha, max atom move = 1 7.19847e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8845 | 3.8845 | 3.8845 | 0.0 | 89.98 Neigh | 0.073622 | 0.073622 | 0.073622 | 0.0 | 1.71 Comm | 0.090151 | 0.090151 | 0.090151 | 0.0 | 2.09 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.02 Other | | 0.2678 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105531 -221.20514 -221.20514 2.9381109 3.688502 -5.8745704 11.000401 -221.20514 0 105600 -221.20516 -221.20516 0.3716491 0.80461588 -0.43055151 0.74088294 -221.20516 0 105700 -221.20516 -221.20516 0.41890249 0.70530723 0.11906612 0.43233411 -221.20516 0 105800 -221.20516 -221.20516 -0.05801315 -0.14472825 -0.32762661 0.29831541 -221.20516 0 105900 -221.20516 -221.20516 0.081365464 0.061195393 0.097759119 0.085141879 -221.20516 0 106000 -221.20516 -221.20516 0.016014935 -0.011243961 0.02724609 0.032042674 -221.20516 0 106100 -221.20516 -221.20516 0.00011212572 7.5439755e-05 0.00011065594 0.00015028148 -221.20516 0 106200 -221.20516 -221.20516 8.836292e-06 7.8170132e-06 9.085705e-06 9.6061579e-06 -221.20516 0 106247 -221.20516 -221.20516 5.9575245e-09 -1.0077093e-07 1.0193007e-07 1.6713434e-08 -221.20516 0 Loop time of 7.0516 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 = -221.205142696 -221.205159017 -221.205159017 Force two-norm initial, final = 0.0312343 1.22128e-09 Force max component initial, final = 0.0243521 3.076e-10 Final line search alpha, max atom move = 1 3.076e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.342 | 6.342 | 6.342 | 0.0 | 89.94 Neigh | 0.08382 | 0.08382 | 0.08382 | 0.0 | 1.19 Comm | 0.22208 | 0.22208 | 0.22208 | 0.0 | 3.15 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.001405 | 0.001405 | 0.001405 | 0.0 | 0.02 Other | | 0.402 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 106247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106247 -221.22115 -221.22115 -4.3460023 40.149409 -3.1412316 -50.046185 -221.22115 0 106300 -221.22123 -221.22123 -1.7083298 3.3858352 -0.42579735 -8.0850271 -221.22123 0 106400 -221.22124 -221.22124 -0.24490732 -0.5121553 0.37289101 -0.59545768 -221.22124 0 106500 -221.22124 -221.22124 -0.38059306 -0.10689128 -0.70103191 -0.33385598 -221.22124 0 106600 -221.22124 -221.22124 0.0047137961 0.17352949 0.22350429 -0.38289239 -221.22124 0 106700 -221.22124 -221.22124 0.00080060653 -0.0071367091 0.015848736 -0.0063102071 -221.22124 0 106800 -221.22124 -221.22124 6.9958596e-05 0.00012098598 -2.0942367e-05 0.00010983218 -221.22124 0 106869 -221.22124 -221.22124 -6.5553581e-07 -7.9274598e-06 3.660325e-06 2.3005274e-06 -221.22124 0 Loop time of 6.24283 on 1 procs for 622 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 = -221.221145054 -221.221236069 -221.221236069 Force two-norm initial, final = 0.145775 2.81383e-08 Force max component initial, final = 0.110791 1.75482e-08 Final line search alpha, max atom move = 1 1.75482e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6959 | 5.6959 | 5.6959 | 0.0 | 91.24 Neigh | 0.057678 | 0.057678 | 0.057678 | 0.0 | 0.92 Comm | 0.08116 | 0.08116 | 0.08116 | 0.0 | 1.30 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.02 Other | | 0.4067 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106869 -221.2545 -221.2545 -37.467574 53.561573 -13.253737 -152.71056 -221.2545 0 106900 -221.25505 -221.25505 -4.288215 -5.583639 -0.26871299 -7.0122929 -221.25505 0 107000 -221.25511 -221.25511 -1.9852695 -5.3998945 -0.22563515 -0.33027879 -221.25511 0 107100 -221.25512 -221.25512 1.0145642 0.38734122 1.541394 1.1149573 -221.25512 0 107200 -221.25512 -221.25512 -1.0724154 -0.66703898 -2.1587177 -0.39148938 -221.25512 0 107300 -221.25512 -221.25512 -0.053066291 -0.077844074 0.001052462 -0.08240726 -221.25512 0 107400 -221.25512 -221.25512 -0.013776296 -0.004574668 -0.039061562 0.0023073425 -221.25512 0 107500 -221.25512 -221.25512 8.8649227e-05 8.6453128e-05 -7.0309633e-06 0.00018652552 -221.25512 0 107558 -221.25512 -221.25512 4.579913e-05 3.9598738e-05 6.4433408e-05 3.3365242e-05 -221.25512 0 Loop time of 7.03169 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 = -221.254504733 -221.255118598 -221.255118598 Force two-norm initial, final = 0.366785 2.01239e-07 Force max component initial, final = 0.338057 1.42626e-07 Final line search alpha, max atom move = 1 1.42626e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1413 | 6.1413 | 6.1413 | 0.0 | 87.34 Neigh | 0.25746 | 0.25746 | 0.25746 | 0.0 | 3.66 Comm | 0.15904 | 0.15904 | 0.15904 | 0.0 | 2.26 Output | 0.02055 | 0.02055 | 0.02055 | 0.0 | 0.29 Modify | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 0.02 Other | | 0.4519 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 107558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107558 -221.30435 -221.30435 -68.759409 56.372749 -12.511536 -250.13944 -221.30435 0 107600 -221.30568 -221.30568 -2.671893 -0.96936165 -4.3797511 -2.6665662 -221.30568 0 107700 -221.30575 -221.30575 0.37854689 1.1863694 0.4262409 -0.47696965 -221.30575 0 107800 -221.30575 -221.30575 0.65517497 0.37134327 1.2151572 0.37902441 -221.30575 0 107900 -221.30575 -221.30575 0.064292883 0.036488407 0.09391017 0.062480072 -221.30575 0 108000 -221.30575 -221.30575 -0.023044547 -0.12221999 0.10380617 -0.050719829 -221.30575 0 108100 -221.30575 -221.30575 -0.016380795 -0.010405133 -0.014318545 -0.024418708 -221.30575 0 108200 -221.30575 -221.30575 -0.0015856065 -0.0017570559 -0.0014960493 -0.0015037144 -221.30575 0 108300 -221.30575 -221.30575 -0.00044213697 -0.00035971225 -0.00032461102 -0.00064208764 -221.30575 0 108400 -221.30575 -221.30575 2.6711123e-10 -2.9849932e-09 -1.3228853e-08 1.7015179e-08 -221.30575 0 108500 -221.30575 -221.30575 -6.0377079e-09 6.8514532e-09 -1.6196331e-08 -8.7682459e-09 -221.30575 0 108600 -221.30575 -221.30575 -3.3868402e-10 -1.2441281e-09 -8.4464196e-10 1.072718e-09 -221.30575 0 108637 -221.30575 -221.30575 -1.4310927e-09 -8.0337456e-10 -2.5125989e-09 -9.7730461e-10 -221.30575 0 Loop time of 10.8673 on 1 procs for 1079 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.304352273 -221.305753008 -221.305753008 Force two-norm initial, final = 0.578829 6.42291e-12 Force max component initial, final = 0.553664 5.56052e-12 Final line search alpha, max atom move = 1 5.56052e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8023 | 9.8023 | 9.8023 | 0.0 | 90.20 Neigh | 0.26408 | 0.26408 | 0.26408 | 0.0 | 2.43 Comm | 0.17334 | 0.17334 | 0.17334 | 0.0 | 1.60 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0020745 | 0.0020745 | 0.0020745 | 0.0 | 0.02 Other | | 0.6252 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 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 : 108637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108637 -221.3705 -221.3705 -64.980017 87.07813 12.353024 -294.37121 -221.3705 0 108700 -221.37258 -221.37258 16.33319 15.014107 20.753698 13.231765 -221.37258 0 108800 -221.37265 -221.37265 -5.9075976 -6.9517292 -3.588952 -7.1821115 -221.37265 0 108900 -221.37265 -221.37265 0.073133042 -0.51051461 0.63878713 0.091126606 -221.37265 0 109000 -221.37265 -221.37265 0.0011421538 0.0011326095 0.0013765186 0.00091733323 -221.37265 0 109084 -221.37265 -221.37265 -4.9296901e-08 -1.4808791e-06 2.7467346e-06 -1.4137462e-06 -221.37265 0 Loop time of 4.7514 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.370497141 -221.372654814 -221.372654814 Force two-norm initial, final = 0.694258 7.92649e-09 Force max component initial, final = 0.651419 6.07718e-09 Final line search alpha, max atom move = 1 6.07718e-09 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9574 | 3.9574 | 3.9574 | 0.0 | 83.29 Neigh | 0.36035 | 0.36035 | 0.36035 | 0.0 | 7.58 Comm | 0.17582 | 0.17582 | 0.17582 | 0.0 | 3.70 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.02 Other | | 0.2568 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 109084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109084 -221.4525 -221.4525 -74.248056 113.64224 19.467105 -355.85351 -221.4525 0 109100 -221.45529 -221.45529 -55.994359 -95.888326 -15.567462 -56.527288 -221.45529 0 109200 -221.45575 -221.45575 -2.2197991 -11.102633 -0.42297424 4.8662103 -221.45575 0 109300 -221.45577 -221.45577 -0.21291555 0.95819898 -1.5331315 -0.063814104 -221.45577 0 109400 -221.45577 -221.45577 -0.082947258 -0.39131094 0.10472894 0.037740225 -221.45577 0 109500 -221.45577 -221.45577 -0.0027683838 -0.0011150127 4.7076036e-05 -0.0072372147 -221.45577 0 109600 -221.45577 -221.45577 0.0031379066 0.002372992 0.0049632931 0.0020774347 -221.45577 0 109700 -221.45577 -221.45577 -1.0266453e-05 -9.0759362e-06 -1.2804287e-05 -8.9191367e-06 -221.45577 0 109800 -221.45577 -221.45577 3.6047507e-08 3.8649048e-08 4.7961403e-08 2.1532069e-08 -221.45577 0 109900 -221.45577 -221.45577 1.597204e-10 -1.1785896e-09 -1.2212619e-09 2.8790127e-09 -221.45577 0 109962 -221.45577 -221.45577 -5.8961022e-10 -4.3163909e-10 -1.0282642e-09 -3.0892739e-10 -221.45577 0 Loop time of 9.09918 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.452499777 -221.455773669 -221.455773669 Force two-norm initial, final = 0.845226 2.93441e-12 Force max component initial, final = 0.78729 2.27442e-12 Final line search alpha, max atom move = 1 2.27442e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7249 | 7.7249 | 7.7249 | 0.0 | 84.90 Neigh | 0.50867 | 0.50867 | 0.50867 | 0.0 | 5.59 Comm | 0.27039 | 0.27039 | 0.27039 | 0.0 | 2.97 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.034336 | 0.034336 | 0.034336 | 0.0 | 0.38 Other | | 0.5607 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 109962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109962 -221.54968 -221.54968 -88.855375 122.75552 23.966179 -413.28782 -221.54968 0 110000 -221.55389 -221.55389 -6.7552117 7.3485651 -12.549244 -15.064956 -221.55389 0 110100 -221.55415 -221.55415 -0.76235428 0.25833977 -2.0314665 -0.51393607 -221.55415 0 110200 -221.55416 -221.55416 0.0047347578 -0.32775853 0.074901182 0.26706162 -221.55416 0 110300 -221.55416 -221.55416 -0.015355685 0.21074279 0.23145925 -0.48826909 -221.55416 0 110400 -221.55416 -221.55416 -0.093766765 -0.15164876 -0.18096091 0.051309376 -221.55416 0 110500 -221.55416 -221.55416 0.0027937316 -0.04837179 -0.007867389 0.064620374 -221.55416 0 110548 -221.55416 -221.55416 0.0015175352 -0.0013916436 0.004222465 0.0017217842 -221.55416 0 Loop time of 6.21303 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 = -221.549678406 -221.554155723 -221.554155723 Force two-norm initial, final = 0.976094 2.48118e-05 Force max component initial, final = 0.914095 9.33679e-06 Final line search alpha, max atom move = 1 9.33679e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2854 | 5.2854 | 5.2854 | 0.0 | 85.07 Neigh | 0.30344 | 0.30344 | 0.30344 | 0.0 | 4.88 Comm | 0.14103 | 0.14103 | 0.14103 | 0.0 | 2.27 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.02 Other | | 0.4818 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 110548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110548 -221.65982 -221.65982 -114.15021 99.301619 24.485254 -466.2375 -221.65982 0 110600 -221.66546 -221.66546 -1.4541824 5.0025475 -16.07654 6.7114451 -221.66546 0 110700 -221.66565 -221.66565 0.16739218 0.062104927 0.048988583 0.39108303 -221.66565 0 110800 -221.66566 -221.66566 -0.1326352 -0.088232963 -0.013646883 -0.29602577 -221.66566 0 110900 -221.66566 -221.66566 -0.008019479 -0.00010863406 -0.027841585 0.0038917819 -221.66566 0 111000 -221.66566 -221.66566 -0.0009778972 -9.798181e-05 -0.0034774504 0.00064174061 -221.66566 0 111010 -221.66566 -221.66566 -0.00058170779 -0.00032713257 -4.029326e-05 -0.0013776975 -221.66566 0 Loop time of 4.9807 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 = -221.65981582 -221.665656832 -221.665656832 Force two-norm initial, final = 1.08019 3.99973e-06 Force max component initial, final = 1.03088 3.04647e-06 Final line search alpha, max atom move = 1 3.04647e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1556 | 4.1556 | 4.1556 | 0.0 | 83.43 Neigh | 0.45657 | 0.45657 | 0.45657 | 0.0 | 9.17 Comm | 0.12408 | 0.12408 | 0.12408 | 0.0 | 2.49 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.02 Other | | 0.2434 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 111010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111010 -221.78043 -221.78043 -122.39432 98.408427 34.49033 -500.08173 -221.78043 0 111100 -221.78726 -221.78726 -1.7018691 -10.280822 1.9858641 3.1893505 -221.78726 0 111200 -221.78734 -221.78734 -0.30970437 0.22071836 -0.12839598 -1.0214355 -221.78734 0 111300 -221.78734 -221.78734 -0.057117921 -0.066704886 -0.34573468 0.2410858 -221.78734 0 111400 -221.78734 -221.78734 -0.0032820607 0.072331046 0.018383389 -0.10056062 -221.78734 0 111500 -221.78734 -221.78734 -0.0047474286 -0.019725568 0.0049542357 0.00052904696 -221.78734 0 111578 -221.78734 -221.78734 -0.0014844966 -0.00072455107 -0.015097046 0.011368107 -221.78734 0 Loop time of 6.02342 on 1 procs for 568 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.780429714 -221.787339646 -221.787339646 Force two-norm initial, final = 1.1564 5.63244e-05 Force max component initial, final = 1.10529 3.33565e-05 Final line search alpha, max atom move = 1 3.33565e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9337 | 4.9337 | 4.9337 | 0.0 | 81.91 Neigh | 0.39062 | 0.39062 | 0.39062 | 0.0 | 6.49 Comm | 0.12813 | 0.12813 | 0.12813 | 0.0 | 2.13 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.021444 | 0.021444 | 0.021444 | 0.0 | 0.36 Other | | 0.5493 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 111578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111578 -221.90776 -221.90776 -126.64002 89.617624 47.276113 -516.8138 -221.90776 0 111600 -221.91455 -221.91455 -8.0659624 -13.968938 -17.764563 7.5356135 -221.91455 0 111700 -221.91526 -221.91526 -6.5829285 -3.6236473 -16.684909 0.55977129 -221.91526 0 111800 -221.91535 -221.91535 -0.47795453 -1.5785121 -0.34330197 0.48795046 -221.91535 0 111900 -221.91535 -221.91535 0.048114292 0.10200013 -0.029625715 0.071968456 -221.91535 0 112000 -221.91535 -221.91535 0.20399414 0.17493271 0.14690324 0.29014648 -221.91535 0 112100 -221.91535 -221.91535 -0.0071448261 -0.0046381757 -0.0061317888 -0.010664514 -221.91535 0 112200 -221.91535 -221.91535 0.00022742974 -6.5601878e-06 0.00070389329 -1.5043895e-05 -221.91535 0 112299 -221.91535 -221.91535 -1.1371127e-07 1.1281499e-05 2.3007565e-06 -1.3923389e-05 -221.91535 0 Loop time of 7.96255 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.907756281 -221.915354896 -221.915354896 Force two-norm initial, final = 1.19266 9.32058e-08 Force max component initial, final = 1.14181 3.07663e-08 Final line search alpha, max atom move = 1 3.07663e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4051 | 6.4051 | 6.4051 | 0.0 | 80.44 Neigh | 0.85683 | 0.85683 | 0.85683 | 0.0 | 10.76 Comm | 0.26172 | 0.26172 | 0.26172 | 0.0 | 3.29 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.017691 | 0.017691 | 0.017691 | 0.0 | 0.22 Other | | 0.4209 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 216 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 : 112299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112299 -222.03665 -222.03665 -125.7186 71.707418 63.294886 -512.15811 -222.03665 0 112300 -222.03705 -222.03705 71.342437 93.093016 84.228725 36.70557 -222.03705 0 112400 -222.04409 -222.04409 -16.546527 -35.199196 -8.5162557 -5.9241302 -222.04409 0 112500 -222.04433 -222.04433 -4.3079787 -6.092781 -1.7085072 -5.122648 -222.04433 0 112600 -222.04434 -222.04434 -0.41475046 -1.2926981 0.15564023 -0.10719351 -222.04434 0 112700 -222.04434 -222.04434 -0.010073641 -0.013287095 -0.22359972 0.2066659 -222.04434 0 112800 -222.04434 -222.04434 0.029434235 0.12634563 -0.015655869 -0.022387057 -222.04434 0 112900 -222.04434 -222.04434 0.029123996 -0.022054885 0.087024124 0.022402749 -222.04434 0 113000 -222.04434 -222.04434 0.0020173374 0.0095549494 -0.0025945185 -0.0009084188 -222.04434 0 113063 -222.04434 -222.04434 -0.0024314659 -0.00083106249 -0.0039977498 -0.0024655853 -222.04434 0 Loop time of 8.13115 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 = -222.036647489 -222.044336359 -222.044336359 Force two-norm initial, final = 1.18038 1.3647e-05 Force max component initial, final = 1.13107 8.8255e-06 Final line search alpha, max atom move = 1 8.8255e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7409 | 6.7409 | 6.7409 | 0.0 | 82.90 Neigh | 0.56341 | 0.56341 | 0.56341 | 0.0 | 6.93 Comm | 0.17011 | 0.17011 | 0.17011 | 0.0 | 2.09 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.021854 | 0.021854 | 0.021854 | 0.0 | 0.27 Other | | 0.6346 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 151 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 : 113063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113063 -222.16037 -222.16037 -118.49157 44.076466 82.614493 -482.16567 -222.16037 0 113100 -222.16649 -222.16649 43.008894 21.235706 29.389868 78.401107 -222.16649 0 113200 -222.16722 -222.16722 8.1023665 11.052353 9.8925172 3.3622292 -222.16722 0 113300 -222.16738 -222.16738 -0.80531497 -4.8041596 2.3365116 0.051703132 -222.16738 0 113400 -222.16739 -222.16739 -0.69920269 -1.4017603 1.0388625 -1.7347103 -222.16739 0 113500 -222.16739 -222.16739 0.035977406 -0.063546768 0.14337533 0.028103657 -222.16739 0 113600 -222.16739 -222.16739 0.019559562 0.014830897 0.045238956 -0.001391167 -222.16739 0 113700 -222.16739 -222.16739 0.00069342836 0.0021842276 -0.00025406381 0.00015012128 -222.16739 0 113800 -222.16739 -222.16739 -5.0450082e-06 6.9882225e-05 0.00017786808 -0.00026288533 -222.16739 0 113900 -222.16739 -222.16739 -6.5196485e-08 -1.155026e-07 -8.128837e-08 1.2015168e-09 -222.16739 0 113934 -222.16739 -222.16739 1.2713143e-09 -1.1215989e-09 6.5454112e-09 -1.6098694e-09 -222.16739 0 Loop time of 9.6747 on 1 procs for 871 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.160369766 -222.167390747 -222.167390747 Force two-norm initial, final = 1.11318 1.82692e-11 Force max component initial, final = 1.06443 1.4444e-11 Final line search alpha, max atom move = 1 1.4444e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8939 | 7.8939 | 7.8939 | 0.0 | 81.59 Neigh | 0.91907 | 0.91907 | 0.91907 | 0.0 | 9.50 Comm | 0.21667 | 0.21667 | 0.21667 | 0.0 | 2.24 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.022123 | 0.022123 | 0.022123 | 0.0 | 0.23 Other | | 0.6227 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 272 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 : 113934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113934 -222.27148 -222.27148 -118.59545 -12.198992 103.10942 -446.69677 -222.27148 0 114000 -222.27719 -222.27719 -11.011223 -9.0457877 1.1118404 -25.099723 -222.27719 0 114100 -222.27751 -222.27751 3.7289543 21.190014 -11.207346 1.2041952 -222.27751 0 114200 -222.27753 -222.27753 0.382341 -0.91386748 -0.54023275 2.6011232 -222.27753 0 114300 -222.27753 -222.27753 0.12348366 0.17632896 0.010495968 0.18362604 -222.27753 0 114400 -222.27754 -222.27754 0.20389632 0.36107228 -0.063484682 0.31410135 -222.27754 0 114500 -222.27754 -222.27754 -0.20233092 -0.23382033 -0.12862636 -0.24454608 -222.27754 0 114600 -222.27754 -222.27754 0.091507596 0.14218068 0.0099948478 0.12234726 -222.27754 0 114700 -222.27754 -222.27754 0.007330534 0.016634329 0.0022654224 0.003091851 -222.27754 0 114800 -222.27754 -222.27754 6.7271357e-06 0.00044559014 0.00060109821 -0.0010265069 -222.27754 0 114900 -222.27754 -222.27754 -2.840373e-07 -8.7952194e-07 5.2773357e-07 -5.0032353e-07 -222.27754 0 114997 -222.27754 -222.27754 5.8763222e-09 3.5594088e-09 -2.4245342e-10 1.4312011e-08 -222.27754 0 Loop time of 11.2951 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 = -222.271478162 -222.277535453 -222.277535453 Force two-norm initial, final = 1.03753 3.30385e-11 Force max component initial, final = 0.985787 3.159e-11 Final line search alpha, max atom move = 1 3.159e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2537 | 9.2537 | 9.2537 | 0.0 | 81.93 Neigh | 0.73247 | 0.73247 | 0.73247 | 0.0 | 6.48 Comm | 0.49893 | 0.49893 | 0.49893 | 0.0 | 4.42 Output | 0.020762 | 0.020762 | 0.020762 | 0.0 | 0.18 Modify | 0.0021155 | 0.0021155 | 0.0021155 | 0.0 | 0.02 Other | | 0.7871 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 228 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 : 114997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114997 -222.36534 -222.36534 -108.63751 -77.707984 124.19481 -372.39936 -222.36534 0 115000 -222.36585 -222.36585 32.105241 233.35237 -239.53633 102.49969 -222.36585 0 115100 -222.36957 -222.36957 6.8503614 11.237161 4.1804591 5.1334642 -222.36957 0 115200 -222.36961 -222.36961 -0.64597935 -1.4191132 -2.9833808 2.4645559 -222.36961 0 115300 -222.36962 -222.36962 1.8072981 0.55736807 3.2612975 1.6032286 -222.36962 0 115400 -222.36963 -222.36963 0.08070868 0.97502633 -0.12423697 -0.60866332 -222.36963 0 115500 -222.36963 -222.36963 -0.0036023072 -0.0065365617 -0.0093826102 0.0051122501 -222.36963 0 115600 -222.36963 -222.36963 -0.0012804682 -0.00092027709 -0.0011479111 -0.0017732164 -222.36963 0 115644 -222.36963 -222.36963 -0.0022520455 -0.0025278148 -0.002832545 -0.0013957766 -222.36963 0 Loop time of 7.02092 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 = -222.365339412 -222.369627726 -222.369627726 Force two-norm initial, final = 0.903192 1.02878e-05 Force max component initial, final = 0.821531 6.2455e-06 Final line search alpha, max atom move = 1 6.2455e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7675 | 5.7675 | 5.7675 | 0.0 | 82.15 Neigh | 0.61239 | 0.61239 | 0.61239 | 0.0 | 8.72 Comm | 0.15067 | 0.15067 | 0.15067 | 0.0 | 2.15 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.054192 | 0.054192 | 0.054192 | 0.0 | 0.77 Other | | 0.4359 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 168 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115644 -222.43565 -222.43565 -73.327301 -116.04298 150.21243 -254.15135 -222.43565 0 115700 -222.43768 -222.43768 1.9255637 0.46624344 4.100391 1.2100565 -222.43768 0 115800 -222.43775 -222.43775 0.40642689 -0.12616649 -0.00063843431 1.3460856 -222.43775 0 115900 -222.43775 -222.43775 -0.29073273 0.018851754 -0.88637375 -0.0046762036 -222.43775 0 116000 -222.43775 -222.43775 -0.024646824 -0.50706433 -0.98661419 1.419738 -222.43775 0 116100 -222.43775 -222.43775 -0.0029750076 0.018954569 0.00015593432 -0.028035527 -222.43775 0 116200 -222.43775 -222.43775 0.0021574711 0.0010464622 0.0028408772 0.0025850738 -222.43775 0 116286 -222.43775 -222.43775 -4.1368048e-05 3.7214528e-05 -5.0246219e-05 -0.00011107245 -222.43775 0 Loop time of 6.60686 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.435647321 -222.437750075 -222.437750075 Force two-norm initial, final = 0.712873 2.82506e-07 Force max component initial, final = 0.560494 2.44983e-07 Final line search alpha, max atom move = 1 2.44983e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7274 | 5.7274 | 5.7274 | 0.0 | 86.69 Neigh | 0.34713 | 0.34713 | 0.34713 | 0.0 | 5.25 Comm | 0.15797 | 0.15797 | 0.15797 | 0.0 | 2.39 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.017505 | 0.017505 | 0.017505 | 0.0 | 0.26 Other | | 0.3567 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 116286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116286 -222.47479 -222.47479 -37.225074 -143.19866 170.22113 -138.69769 -222.47479 0 116300 -222.4754 -222.4754 36.487015 29.585069 43.445903 36.430072 -222.4754 0 116400 -222.47551 -222.47551 -4.7947676 -2.7408101 -3.3391826 -8.3043101 -222.47551 0 116500 -222.47552 -222.47552 0.18204617 0.11284084 0.20347753 0.22982014 -222.47552 0 116600 -222.47552 -222.47552 0.10795357 0.15577579 -0.041469342 0.20955424 -222.47552 0 116700 -222.47552 -222.47552 0.0038293133 0.077446803 -0.13584315 0.069884286 -222.47552 0 116800 -222.47552 -222.47552 -0.0001640187 -0.0029519913 0.0015851241 0.00087481106 -222.47552 0 116894 -222.47552 -222.47552 -6.1689164e-06 3.4034212e-05 -7.1537566e-05 1.8996605e-05 -222.47552 0 Loop time of 6.17616 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 = -222.474790673 -222.475515979 -222.475515979 Force two-norm initial, final = 0.583072 5.30386e-07 Force max component initial, final = 0.375329 1.57674e-07 Final line search alpha, max atom move = 1 1.57674e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.269 | 5.269 | 5.269 | 0.0 | 85.31 Neigh | 0.26664 | 0.26664 | 0.26664 | 0.0 | 4.32 Comm | 0.20454 | 0.20454 | 0.20454 | 0.0 | 3.31 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.02 Other | | 0.4346 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 116894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116894 -222.48365 -222.48365 -8.2490303 -176.8085 181.94141 -29.880004 -222.48365 0 116900 -222.48381 -222.48381 -4.0477688 8.6177701 -24.413307 3.6522302 -222.48381 0 117000 -222.48383 -222.48383 -1.1164838 -1.1800068 -1.0943995 -1.0750451 -222.48383 0 117100 -222.48383 -222.48383 0.17680175 0.35488254 0.32711917 -0.15159646 -222.48383 0 117200 -222.48383 -222.48383 0.12252107 0.23487708 0.18633248 -0.053646354 -222.48383 0 117300 -222.48383 -222.48383 -0.00776307 0.0088678891 -0.038664955 0.0065078556 -222.48383 0 117400 -222.48383 -222.48383 0.0014531766 0.0019939395 2.8859257e-05 0.0023367311 -222.48383 0 117500 -222.48383 -222.48383 -0.00055575284 -0.00069559568 -0.00075638341 -0.00021527943 -222.48383 0 117600 -222.48383 -222.48383 -1.6196003e-05 -1.5869137e-05 -1.6661789e-05 -1.6057083e-05 -222.48383 0 117680 -222.48383 -222.48383 1.4810133e-09 -4.7105397e-09 -9.7509125e-10 1.0128671e-08 -222.48383 0 Loop time of 7.7903 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.483649652 -222.483831867 -222.483831867 Force two-norm initial, final = 0.563664 1.01149e-10 Force max component initial, final = 0.401136 2.50215e-11 Final line search alpha, max atom move = 1 2.50215e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0056 | 7.0056 | 7.0056 | 0.0 | 89.93 Neigh | 0.028936 | 0.028936 | 0.028936 | 0.0 | 0.37 Comm | 0.26186 | 0.26186 | 0.26186 | 0.0 | 3.36 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 0.02 Other | | 0.4922 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 117680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117680 -222.46254 -222.46254 21.380943 1.2377976 -16.047603 78.952635 -222.46254 0 117700 -222.46271 -222.46271 -8.7247597 -2.7874505 -9.6856083 -13.70122 -222.46271 0 117800 -222.46273 -222.46273 0.21268559 0.31276648 0.17277188 0.15251843 -222.46273 0 117900 -222.46273 -222.46273 0.77800717 0.62762681 1.5388361 0.1675586 -222.46273 0 118000 -222.46273 -222.46273 0.33971795 -0.10884693 0.75280337 0.3751974 -222.46273 0 118100 -222.46273 -222.46273 -0.0013517845 -0.11533117 -0.127998 0.23927382 -222.46273 0 118200 -222.46273 -222.46273 -0.0059152069 -0.01410026 -0.021327428 0.017682067 -222.46273 0 118300 -222.46273 -222.46273 0.005441877 0.0044040313 0.0014900994 0.0104315 -222.46273 0 118400 -222.46273 -222.46273 -0.00072777082 -0.003770278 0.0011301859 0.00045677964 -222.46273 0 118500 -222.46273 -222.46273 7.9155473e-09 -1.3540871e-10 3.1969944e-08 -8.0878938e-09 -222.46273 0 118600 -222.46273 -222.46273 -8.0687467e-09 -4.1703488e-09 -1.2321292e-08 -7.7145994e-09 -222.46273 0 118672 -222.46273 -222.46273 -1.4924245e-09 -1.8785504e-09 -4.0879653e-09 1.4892424e-09 -222.46273 0 Loop time of 9.86918 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 = -222.462541054 -222.462733087 -222.462733087 Force two-norm initial, final = 0.182736 1.30623e-11 Force max component initial, final = 0.174068 9.01356e-12 Final line search alpha, max atom move = 1 9.01356e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8307 | 8.8307 | 8.8307 | 0.0 | 89.48 Neigh | 0.12236 | 0.12236 | 0.12236 | 0.0 | 1.24 Comm | 0.22576 | 0.22576 | 0.22576 | 0.0 | 2.29 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0019765 | 0.0019765 | 0.0019765 | 0.0 | 0.02 Other | | 0.6881 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 40 Dangerous builds = 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 : 118672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118672 -222.44177 -222.44177 20.817589 -193.43307 176.97022 78.91562 -222.44177 0 118700 -222.44209 -222.44209 1.2561483 4.4753943 -0.97504077 0.26809144 -222.44209 0 118800 -222.44211 -222.44211 0.39665047 0.22286044 1.0087208 -0.041629838 -222.44211 0 118900 -222.44211 -222.44211 -0.450532 0.061228458 -1.3636354 -0.049189026 -222.44211 0 119000 -222.44211 -222.44211 0.26015314 0.27360096 0.11924313 0.38761532 -222.44211 0 119100 -222.44211 -222.44211 0.00061788169 0.00076572409 0.0018346881 -0.00074676715 -222.44211 0 119200 -222.44211 -222.44211 0.00053807054 0.0048457698 -0.0036691465 0.0004375883 -222.44211 0 119203 -222.44211 -222.44211 -0.00016631447 -0.0011172369 -0.00020926511 0.00082755855 -222.44211 0 Loop time of 5.41427 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.441772261 -222.442108902 -222.442108902 Force two-norm initial, final = 0.605286 3.52465e-06 Force max component initial, final = 0.426485 2.46429e-06 Final line search alpha, max atom move = 1 2.46429e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7454 | 4.7454 | 4.7454 | 0.0 | 87.65 Neigh | 0.16629 | 0.16629 | 0.16629 | 0.0 | 3.07 Comm | 0.11563 | 0.11563 | 0.11563 | 0.0 | 2.14 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.041851 | 0.041851 | 0.041851 | 0.0 | 0.77 Other | | 0.3449 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 119203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119203 -222.40424 -222.40424 38.078773 -197.35707 170.03113 141.56226 -222.40424 0 119300 -222.40496 -222.40496 -1.8708808 0.54839636 -1.0092129 -5.151826 -222.40496 0 119400 -222.40497 -222.40497 0.51467222 1.0263754 -0.10506687 0.62270813 -222.40497 0 119500 -222.40497 -222.40497 -0.38578353 -0.28431218 -0.84664778 -0.026390621 -222.40497 0 119600 -222.40497 -222.40497 0.12074206 0.21919934 -0.66456014 0.80758697 -222.40497 0 119661 -222.40497 -222.40497 -0.00035366568 -0.0023668209 -0.0036474872 0.004953311 -222.40497 0 Loop time of 4.7319 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 = -222.404243813 -222.40496905 -222.40496905 Force two-norm initial, final = 0.658191 3.38794e-05 Force max component initial, final = 0.435158 1.09209e-05 Final line search alpha, max atom move = 1 1.09209e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0766 | 4.0766 | 4.0766 | 0.0 | 86.15 Neigh | 0.20909 | 0.20909 | 0.20909 | 0.0 | 4.42 Comm | 0.093062 | 0.093062 | 0.093062 | 0.0 | 1.97 Output | 0.020557 | 0.020557 | 0.020557 | 0.0 | 0.43 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.02 Other | | 0.3317 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119661 -222.35839 -222.35839 60.996551 -169.90049 172.94632 179.94383 -222.35839 0 119700 -222.35938 -222.35938 -0.90361236 -2.8364765 1.3320468 -1.2064074 -222.35938 0 119800 -222.35943 -222.35943 -0.28070352 0.19010117 0.9030514 -1.9352631 -222.35943 0 119900 -222.35943 -222.35943 -0.39092401 0.74467851 -2.0565032 0.13905267 -222.35943 0 120000 -222.35943 -222.35943 -0.26177942 0.11942492 -1.0737849 0.16902172 -222.35943 0 120100 -222.35943 -222.35943 -0.19666588 -0.19997151 -0.20989657 -0.18012957 -222.35943 0 120200 -222.35943 -222.35943 -0.10688771 -0.046423363 -0.046847396 -0.22739237 -222.35943 0 120300 -222.35943 -222.35943 -0.10155457 -0.044964508 -0.046162544 -0.21353667 -222.35943 0 120400 -222.35943 -222.35943 -0.1366551 -0.10903646 -0.21320543 -0.087723395 -222.35943 0 120500 -222.35943 -222.35943 0.016122034 0.014028766 0.014941291 0.019396046 -222.35943 0 120530 -222.35943 -222.35943 -0.00047927081 -0.00034847385 -0.0014220137 0.00033267516 -222.35943 0 Loop time of 8.82766 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.358389335 -222.359433434 -222.359433434 Force two-norm initial, final = 0.672731 7.21613e-06 Force max component initial, final = 0.396799 3.13539e-06 Final line search alpha, max atom move = 1 3.13539e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7962 | 7.7962 | 7.7962 | 0.0 | 88.32 Neigh | 0.23069 | 0.23069 | 0.23069 | 0.0 | 2.61 Comm | 0.15392 | 0.15392 | 0.15392 | 0.0 | 1.74 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.022105 | 0.022105 | 0.022105 | 0.0 | 0.25 Other | | 0.6245 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 120530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120530 -222.31249 -222.31249 54.635594 -158.67169 125.85392 196.72455 -222.31249 0 120600 -222.31355 -222.31355 0.85101032 1.0620083 1.268174 0.22284864 -222.31355 0 120700 -222.31358 -222.31358 0.059129249 -0.10263281 0.57207351 -0.29205295 -222.31358 0 120800 -222.31358 -222.31358 -0.075862098 0.14707251 -0.76833634 0.39367754 -222.31358 0 120900 -222.31358 -222.31358 0.017611087 -0.063801759 0.026109889 0.090525132 -222.31358 0 121000 -222.31358 -222.31358 0.070894105 0.12502612 0.10314793 -0.015491733 -222.31358 0 121100 -222.31358 -222.31358 0.058029145 0.099924283 0.096232258 -0.022069108 -222.31358 0 121200 -222.31358 -222.31358 0.046258594 0.068142258 0.066127313 0.0045062114 -222.31358 0 121300 -222.31358 -222.31358 0.012056594 0.017289135 0.0090599683 0.0098206791 -222.31358 0 121400 -222.31358 -222.31358 0.0087125013 0.0016801699 0.0030016197 0.021455714 -222.31358 0 121500 -222.31358 -222.31358 0.029590497 0.02463498 0.024902544 0.039233969 -222.31358 0 121600 -222.31358 -222.31358 -1.6022274e-07 8.2376354e-06 -6.3967307e-05 5.5249003e-05 -222.31358 0 121700 -222.31358 -222.31358 -1.7350135e-10 2.8809568e-09 1.4569311e-09 -4.8583919e-09 -222.31358 0 121800 -222.31358 -222.31358 7.4856265e-10 1.8486743e-09 3.9458935e-10 2.4243212e-12 -222.31358 0 121813 -222.31358 -222.31358 7.4090925e-10 -5.4487005e-10 2.6146772e-09 1.5292056e-10 -222.31358 0 Loop time of 13.0098 on 1 procs for 1283 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.312491123 -222.313576567 -222.313576567 Force two-norm initial, final = 0.630261 6.3039e-12 Force max component initial, final = 0.433866 5.7663e-12 Final line search alpha, max atom move = 1 5.7663e-12 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.393 | 11.393 | 11.393 | 0.0 | 87.57 Neigh | 0.38262 | 0.38262 | 0.38262 | 0.0 | 2.94 Comm | 0.41055 | 0.41055 | 0.41055 | 0.0 | 3.16 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.039255 | 0.039255 | 0.039255 | 0.0 | 0.30 Other | | 0.784 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 121813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121813 -222.27207 -222.27207 56.150962 -126.85497 114.11824 181.18961 -222.27207 0 121900 -222.27296 -222.27296 0.95906567 -2.9674277 20.489498 -14.644873 -222.27296 0 122000 -222.27297 -222.27297 0.21654082 -0.64368177 0.42985481 0.86344942 -222.27297 0 122100 -222.27297 -222.27297 0.084218352 0.050657212 0.16305632 0.038941518 -222.27297 0 122200 -222.27297 -222.27297 0.0010301136 -0.0008966697 0.0014507791 0.0025362314 -222.27297 0 122229 -222.27297 -222.27297 -0.00047019488 -0.0067413794 -0.0008729834 0.0062037781 -222.27297 0 Loop time of 4.34795 on 1 procs for 416 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.272065718 -222.272972762 -222.272972762 Force two-norm initial, final = 0.556205 2.04793e-05 Force max component initial, final = 0.399664 1.4875e-05 Final line search alpha, max atom move = 1 1.4875e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7076 | 3.7076 | 3.7076 | 0.0 | 85.27 Neigh | 0.28994 | 0.28994 | 0.28994 | 0.0 | 6.67 Comm | 0.10012 | 0.10012 | 0.10012 | 0.0 | 2.30 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.02 Other | | 0.2494 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122229 -222.24072 -222.24072 53.741659 -78.295277 89.804128 149.71613 -222.24072 0 122300 -222.2413 -222.2413 11.253339 1.1686375 21.483902 11.107476 -222.2413 0 122400 -222.24131 -222.24131 -0.61205403 -0.25295766 -0.44444377 -1.1387607 -222.24131 0 122500 -222.24131 -222.24131 -0.12896021 -0.30803283 -0.21527419 0.1364264 -222.24131 0 122600 -222.24131 -222.24131 0.059214969 0.045990464 0.0673876 0.064266842 -222.24131 0 122700 -222.24131 -222.24131 -0.0060302834 -0.0039121364 -0.020108899 0.0059301851 -222.24131 0 122800 -222.24131 -222.24131 0.0012101325 9.9617169e-05 0.0058163076 -0.0022855273 -222.24131 0 122900 -222.24131 -222.24131 -0.00012598084 -0.00036956257 7.9447372e-05 -8.7827325e-05 -222.24131 0 123000 -222.24131 -222.24131 -1.8167609e-06 -1.631885e-06 -1.9395361e-06 -1.8788616e-06 -222.24131 0 123100 -222.24131 -222.24131 -5.4352265e-09 -2.9970563e-08 1.0520659e-08 3.1442247e-09 -222.24131 0 123119 -222.24131 -222.24131 5.5695143e-09 3.3250534e-09 7.1364373e-09 6.2470522e-09 -222.24131 0 Loop time of 8.93885 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.240723125 -222.241312048 -222.241312048 Force two-norm initial, final = 0.428221 3.05787e-11 Force max component initial, final = 0.330286 1.57441e-11 Final line search alpha, max atom move = 1 1.57441e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9565 | 7.9565 | 7.9565 | 0.0 | 89.01 Neigh | 0.20829 | 0.20829 | 0.20829 | 0.0 | 2.33 Comm | 0.20205 | 0.20205 | 0.20205 | 0.0 | 2.26 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.022063 | 0.022063 | 0.022063 | 0.0 | 0.25 Other | | 0.5497 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 47 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123119 -222.22154 -222.22154 54.595661 -38.773545 78.304657 124.25587 -222.22154 0 123200 -222.22187 -222.22187 2.8377312 1.5666368 2.0024005 4.9441564 -222.22187 0 123300 -222.22188 -222.22188 0.22646528 0.16710119 0.74029958 -0.22800492 -222.22188 0 123400 -222.22188 -222.22188 0.46163562 0.70709278 1.568412 -0.89059792 -222.22188 0 123500 -222.22188 -222.22188 -0.080564356 -0.11930839 -0.085402247 -0.036982435 -222.22188 0 123600 -222.22188 -222.22188 -0.0059305212 -0.013372219 -0.017086793 0.012667448 -222.22188 0 123700 -222.22188 -222.22188 -0.015178748 -0.0029586503 -0.0025270492 -0.040050544 -222.22188 0 123800 -222.22188 -222.22188 -0.0011070473 -0.0013003492 -0.00073798785 -0.0012828048 -222.22188 0 123882 -222.22188 -222.22188 -3.3522233e-06 -0.00034400038 -0.00037585551 0.00070979922 -222.22188 0 Loop time of 7.76286 on 1 procs for 763 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.221536075 -222.221881169 -222.221881169 Force two-norm initial, final = 0.339101 1.94195e-06 Force max component initial, final = 0.274155 1.5661e-06 Final line search alpha, max atom move = 1 1.5661e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9599 | 6.9599 | 6.9599 | 0.0 | 89.66 Neigh | 0.17472 | 0.17472 | 0.17472 | 0.0 | 2.25 Comm | 0.12837 | 0.12837 | 0.12837 | 0.0 | 1.65 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0014966 | 0.0014966 | 0.0014966 | 0.0 | 0.02 Other | | 0.4981 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123882 -222.21504 -222.21504 20.734335 -22.601899 35.074501 49.730402 -222.21504 0 123900 -222.2151 -222.2151 -1.0366455 -0.60632993 -3.1468453 0.64323859 -222.2151 0 124000 -222.21511 -222.21511 -0.034530456 -0.045819595 -0.64571004 0.58793827 -222.21511 0 124100 -222.21511 -222.21511 -0.42423691 -0.78668342 -0.51698371 0.030956409 -222.21511 0 124200 -222.21511 -222.21511 -0.21798768 -0.53495419 0.097779809 -0.21678865 -222.21511 0 124300 -222.21511 -222.21511 0.021057073 -0.040171164 0.12752209 -0.024179711 -222.21511 0 124400 -222.21511 -222.21511 0.0022403158 -0.0058526918 0.0071304869 0.0054431523 -222.21511 0 124477 -222.21511 -222.21511 -0.002383877 -0.0010902683 -0.0041631189 -0.0018982439 -222.21511 0 Loop time of 5.90962 on 1 procs for 595 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.215041377 -222.215114929 -222.215114929 Force two-norm initial, final = 0.144984 1.1809e-05 Force max component initial, final = 0.109739 9.18676e-06 Final line search alpha, max atom move = 1 9.18676e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2577 | 5.2577 | 5.2577 | 0.0 | 88.97 Neigh | 0.072003 | 0.072003 | 0.072003 | 0.0 | 1.22 Comm | 0.11259 | 0.11259 | 0.11259 | 0.0 | 1.91 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.00 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.02 Other | | 0.466 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 24 Dangerous builds = 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 : 124477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124477 -222.22105 -222.22105 -6.0406831 15.680297 -11.155411 -22.646935 -222.22105 0 124500 -222.22107 -222.22107 3.1838768 2.3232493 3.8842455 3.3441355 -222.22107 0 124600 -222.22107 -222.22107 -0.32787538 -0.54400272 0.029070572 -0.46869397 -222.22107 0 124700 -222.22107 -222.22107 -0.088825333 -0.23128425 0.13289867 -0.16809042 -222.22107 0 124800 -222.22107 -222.22107 -0.042996631 -0.15424336 0.13764167 -0.1123882 -222.22107 0 124900 -222.22107 -222.22107 0.0043552337 0.016746918 0.00038813007 -0.004069347 -222.22107 0 125000 -222.22107 -222.22107 -0.00026528895 -0.0019281221 0.0029743696 -0.0018421144 -222.22107 0 125100 -222.22107 -222.22107 2.132366e-06 2.9268477e-05 3.1066799e-05 -5.3938178e-05 -222.22107 0 125200 -222.22107 -222.22107 1.818159e-06 2.8501305e-06 6.0779533e-07 1.9965513e-06 -222.22107 0 125209 -222.22107 -222.22107 -3.7123776e-08 4.93992e-06 3.5676315e-06 -8.6189229e-06 -222.22107 0 Loop time of 7.21393 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.221052164 -222.221072086 -222.221072086 Force two-norm initial, final = 0.0669345 2.44317e-08 Force max component initial, final = 0.049977 1.90203e-08 Final line search alpha, max atom move = 1 1.90203e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4463 | 6.4463 | 6.4463 | 0.0 | 89.36 Neigh | 0.002533 | 0.002533 | 0.002533 | 0.0 | 0.04 Comm | 0.20243 | 0.20243 | 0.20243 | 0.0 | 2.81 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.021845 | 0.021845 | 0.021845 | 0.0 | 0.30 Other | | 0.5406 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 125209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125209 -222.23909 -222.23909 -18.300883 55.070817 -38.183325 -71.79014 -222.23909 0 125300 -222.23925 -222.23925 0.10032905 0.036803293 -0.28571237 0.54989623 -222.23925 0 125400 -222.23925 -222.23925 0.0047443977 0.23936424 -0.48085899 0.25572795 -222.23925 0 125500 -222.23925 -222.23925 -0.011924496 -0.0038685609 -0.057128999 0.025224072 -222.23925 0 125600 -222.23925 -222.23925 -0.016794356 -0.0048695479 -0.024793863 -0.020719657 -222.23925 0 125700 -222.23925 -222.23925 -0.0032511698 -0.0099068263 -0.0066563242 0.0068096412 -222.23925 0 125741 -222.23925 -222.23925 9.7256403e-05 9.4518548e-05 3.7484503e-05 0.00015976616 -222.23925 0 Loop time of 5.33472 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.239088866 -222.239248313 -222.239248313 Force two-norm initial, final = 0.220028 6.51764e-07 Force max component initial, final = 0.158423 3.52576e-07 Final line search alpha, max atom move = 1 3.52576e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7664 | 4.7664 | 4.7664 | 0.0 | 89.35 Neigh | 0.15392 | 0.15392 | 0.15392 | 0.0 | 2.89 Comm | 0.057898 | 0.057898 | 0.057898 | 0.0 | 1.09 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.021381 | 0.021381 | 0.021381 | 0.0 | 0.40 Other | | 0.3349 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125741 -222.2683 -222.2683 -43.278966 71.458817 -80.847634 -120.44808 -222.2683 0 125800 -222.26874 -222.26874 11.181903 2.7002177 23.450273 7.3952175 -222.26874 0 125900 -222.26875 -222.26875 -0.28903485 -0.34102321 -0.026628661 -0.49945268 -222.26875 0 126000 -222.26875 -222.26875 -0.088046134 0.2475277 -0.081230551 -0.43043555 -222.26875 0 126100 -222.26875 -222.26875 -0.045465116 -0.091246329 -0.054355285 0.0092062664 -222.26875 0 126200 -222.26875 -222.26875 -0.054851101 0.025224479 -0.070195426 -0.11958236 -222.26875 0 126300 -222.26875 -222.26875 -0.021639036 -0.052087498 -0.06355588 0.05072627 -222.26875 0 126400 -222.26875 -222.26875 -0.012897398 -0.024093308 0.0088286173 -0.023427503 -222.26875 0 126500 -222.26875 -222.26875 -0.003806512 -0.0041187543 -0.0020413949 -0.0052593869 -222.26875 0 126600 -222.26875 -222.26875 2.0907397e-05 3.7563874e-05 5.3881373e-08 2.5104434e-05 -222.26875 0 126700 -222.26875 -222.26875 -2.0930296e-07 -1.0309927e-06 5.1235059e-07 -1.0926673e-07 -222.26875 0 126749 -222.26875 -222.26875 -2.1284849e-10 -1.2236172e-11 -1.6966855e-09 1.0703762e-09 -222.26875 0 Loop time of 10.0399 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.268300632 -222.268748025 -222.268748025 Force two-norm initial, final = 0.362511 6.66478e-12 Force max component initial, final = 0.265786 3.74393e-12 Final line search alpha, max atom move = 1 3.74393e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8476 | 8.8476 | 8.8476 | 0.0 | 88.12 Neigh | 0.1561 | 0.1561 | 0.1561 | 0.0 | 1.55 Comm | 0.25486 | 0.25486 | 0.25486 | 0.0 | 2.54 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.018217 | 0.018217 | 0.018217 | 0.0 | 0.18 Other | | 0.7628 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126749 -222.30654 -222.30654 -38.310748 127.02252 -93.523342 -148.43143 -222.30654 0 126800 -222.30722 -222.30722 -3.222758 -7.2533073 -3.6709379 1.2559711 -222.30722 0 126900 -222.30724 -222.30724 -0.17393957 -0.22613264 -1.0242922 0.72860612 -222.30724 0 127000 -222.30724 -222.30724 0.1644783 0.16474502 -0.046732853 0.37542274 -222.30724 0 127100 -222.30724 -222.30724 0.11206582 0.058568237 0.16319165 0.11443759 -222.30724 0 127200 -222.30724 -222.30724 0.00049943233 0.0065952006 -0.01127635 0.0061794463 -222.30724 0 127300 -222.30724 -222.30724 5.1705877e-06 0.00017499136 -8.7008288e-05 -7.2471305e-05 -222.30724 0 127400 -222.30724 -222.30724 -1.1596229e-06 -6.8461346e-06 -4.5661493e-06 7.9334152e-06 -222.30724 0 127500 -222.30724 -222.30724 1.2870699e-08 -2.5751456e-07 5.5016116e-08 2.4111054e-07 -222.30724 0 127600 -222.30724 -222.30724 -4.0904708e-09 2.0749072e-09 -4.3074767e-09 -1.0038843e-08 -222.30724 0 127649 -222.30724 -222.30724 4.3064843e-09 3.5266589e-09 6.7501845e-09 2.6426094e-09 -222.30724 0 Loop time of 9.20549 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.306536682 -222.307239824 -222.307239824 Force two-norm initial, final = 0.48441 1.88311e-11 Force max component initial, final = 0.3275 1.48941e-11 Final line search alpha, max atom move = 1 1.48941e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1367 | 8.1367 | 8.1367 | 0.0 | 88.39 Neigh | 0.24604 | 0.24604 | 0.24604 | 0.0 | 2.67 Comm | 0.17193 | 0.17193 | 0.17193 | 0.0 | 1.87 Output | 0.020709 | 0.020709 | 0.020709 | 0.0 | 0.22 Modify | 0.0017138 | 0.0017138 | 0.0017138 | 0.0 | 0.02 Other | | 0.6284 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 86 Dangerous builds = 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 : 127649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127649 -222.35012 -222.35012 -43.271331 156.26911 -119.27283 -166.81027 -222.35012 0 127700 -222.351 -222.351 8.4646469 20.30446 0.65465226 4.4348283 -222.351 0 127800 -222.35104 -222.35104 -2.2842065 -5.8430167 3.3352604 -4.3448633 -222.35104 0 127900 -222.35104 -222.35104 0.18260861 -0.23810923 -0.1360311 0.92196617 -222.35104 0 128000 -222.35104 -222.35104 0.0925299 0.13953979 0.000494565 0.13755534 -222.35104 0 128100 -222.35104 -222.35104 -0.005907255 -0.010293953 -0.00093501058 -0.0064928014 -222.35104 0 128200 -222.35104 -222.35104 -1.3301991e-05 -0.00012731601 0.00013176296 -4.4352917e-05 -222.35104 0 128300 -222.35104 -222.35104 -2.6913478e-07 -5.786472e-07 -4.1515931e-08 -1.8724121e-07 -222.35104 0 128341 -222.35104 -222.35104 7.9216122e-08 2.6023144e-08 1.3039168e-07 8.1233537e-08 -222.35104 0 Loop time of 7.29175 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.350124549 -222.351042653 -222.351042653 Force two-norm initial, final = 0.57582 4.4674e-10 Force max component initial, final = 0.368014 2.87687e-10 Final line search alpha, max atom move = 1 2.87687e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2059 | 6.2059 | 6.2059 | 0.0 | 85.11 Neigh | 0.30527 | 0.30527 | 0.30527 | 0.0 | 4.19 Comm | 0.21113 | 0.21113 | 0.21113 | 0.0 | 2.90 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.00 Modify | 0.0013385 | 0.0013385 | 0.0013385 | 0.0 | 0.02 Other | | 0.5679 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 128341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128341 -222.39391 -222.39391 -42.934323 179.07868 -157.30376 -150.57788 -222.39391 0 128400 -222.39478 -222.39478 -1.9478257 -6.9783836 -0.28728556 1.422192 -222.39478 0 128500 -222.39482 -222.39482 1.1612729 0.3679967 2.8208598 0.29496231 -222.39482 0 128600 -222.39482 -222.39482 -0.32223844 -0.027517666 -0.82956179 -0.10963587 -222.39482 0 128700 -222.39483 -222.39483 0.12410351 0.19667493 0.10770664 0.067928962 -222.39483 0 128800 -222.39483 -222.39483 -0.016292831 -0.035597379 -0.015325428 0.0020443134 -222.39483 0 128900 -222.39483 -222.39483 -0.0060717923 -0.0016609919 -0.004165602 -0.012388783 -222.39483 0 129000 -222.39483 -222.39483 -0.0012300551 -0.0033779384 0.0027069167 -0.0030191437 -222.39483 0 129100 -222.39483 -222.39483 7.5249956e-05 0.00027728362 -0.00011063168 5.9097936e-05 -222.39483 0 129200 -222.39483 -222.39483 -8.5566136e-08 -5.366502e-07 -2.4591318e-07 5.2586498e-07 -222.39483 0 129253 -222.39483 -222.39483 -5.5445976e-09 4.160195e-09 1.8605749e-08 -3.9399737e-08 -222.39483 0 Loop time of 9.41496 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.393913921 -222.394825519 -222.394825519 Force two-norm initial, final = 0.628405 9.69036e-11 Force max component initial, final = 0.395037 8.69192e-11 Final line search alpha, max atom move = 1 8.69192e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3406 | 8.3406 | 8.3406 | 0.0 | 88.59 Neigh | 0.33849 | 0.33849 | 0.33849 | 0.0 | 3.60 Comm | 0.23855 | 0.23855 | 0.23855 | 0.0 | 2.53 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0018296 | 0.0018296 | 0.0018296 | 0.0 | 0.02 Other | | 0.4952 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 129253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129253 -222.43197 -222.43197 -23.29642 207.57769 -156.07242 -121.39453 -222.43197 0 129300 -222.43262 -222.43262 5.6906782 3.315197 22.142116 -8.3852786 -222.43262 0 129400 -222.43266 -222.43266 -8.4454973 -11.603685 -6.0530804 -7.6797265 -222.43266 0 129500 -222.43266 -222.43266 -0.16293914 0.0035229645 -0.34473755 -0.14760284 -222.43266 0 129600 -222.43266 -222.43266 -0.027106915 -0.018175139 -0.030386604 -0.032759003 -222.43266 0 129700 -222.43266 -222.43266 7.4409504e-05 -9.0316719e-05 -0.00051628366 0.00082982889 -222.43266 0 129711 -222.43266 -222.43266 -0.00050266591 -0.00046598049 -0.0011966952 0.00015467793 -222.43266 0 Loop time of 4.91776 on 1 procs for 458 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.431965884 -222.432663105 -222.432663105 Force two-norm initial, final = 0.636683 2.86705e-06 Force max component initial, final = 0.457854 2.64e-06 Final line search alpha, max atom move = 1 2.64e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.113 | 4.113 | 4.113 | 0.0 | 83.64 Neigh | 0.38824 | 0.38824 | 0.38824 | 0.0 | 7.89 Comm | 0.074876 | 0.074876 | 0.074876 | 0.0 | 1.52 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.021256 | 0.021256 | 0.021256 | 0.0 | 0.43 Other | | 0.3202 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129711 -222.45656 -222.45656 3.8120419 213.18975 -151.46718 -50.286443 -222.45656 0 129800 -222.45686 -222.45686 6.1937103 5.6346998 5.7989221 7.1475091 -222.45686 0 129900 -222.45686 -222.45686 -0.27836699 0.2688975 -0.71348551 -0.39051296 -222.45686 0 130000 -222.45686 -222.45686 -0.14782877 0.37738327 -0.1290408 -0.69182877 -222.45686 0 130100 -222.45686 -222.45686 0.18787997 0.03617152 0.18718093 0.34028746 -222.45686 0 130200 -222.45686 -222.45686 0.0099399896 0.04352417 -0.020129542 0.0064253409 -222.45686 0 130300 -222.45686 -222.45686 -6.5221706e-06 4.8434246e-06 -7.8902998e-06 -1.6519637e-05 -222.45686 0 130333 -222.45686 -222.45686 3.8926381e-06 3.6788177e-05 3.3303284e-05 -5.8413546e-05 -222.45686 0 Loop time of 6.31013 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 = -222.456559226 -222.456863948 -222.456863948 Force two-norm initial, final = 0.589082 4.65535e-07 Force max component initial, final = 0.47019 1.28841e-07 Final line search alpha, max atom move = 1 1.28841e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4888 | 5.4888 | 5.4888 | 0.0 | 86.98 Neigh | 0.2286 | 0.2286 | 0.2286 | 0.0 | 3.62 Comm | 0.19642 | 0.19642 | 0.19642 | 0.0 | 3.11 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.021509 | 0.021509 | 0.021509 | 0.0 | 0.34 Other | | 0.3746 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 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 : 130333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130333 -222.45952 -222.45952 -2.457016 174.09236 -170.73622 -10.727187 -222.45952 0 130400 -222.45965 -222.45965 -0.04699573 -0.64286067 0.0081945014 0.49367898 -222.45965 0 130500 -222.45965 -222.45965 -0.18198315 -0.59419585 -0.021609177 0.069855562 -222.45965 0 130600 -222.45965 -222.45965 0.16907899 0.16620637 0.43721398 -0.096183364 -222.45965 0 130700 -222.45965 -222.45965 0.041874156 0.069714202 0.040776341 0.015131926 -222.45965 0 130800 -222.45965 -222.45965 0.0038710603 0.0029475069 0.0039274721 0.0047382019 -222.45965 0 130843 -222.45965 -222.45965 -0.00054438953 0.010046363 0.00070011454 -0.012379646 -222.45965 0 Loop time of 5.11025 on 1 procs for 510 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 = -222.459518925 -222.459648964 -222.459648964 Force two-norm initial, final = 0.538449 3.54927e-05 Force max component initial, final = 0.383963 2.73037e-05 Final line search alpha, max atom move = 1 2.73037e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5794 | 4.5794 | 4.5794 | 0.0 | 89.61 Neigh | 0.0025222 | 0.0025222 | 0.0025222 | 0.0 | 0.05 Comm | 0.12054 | 0.12054 | 0.12054 | 0.0 | 2.36 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.00 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.02 Other | | 0.4066 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 130843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130843 -222.43525 -222.43525 -3.2514178 121.03065 -182.35162 51.566709 -222.43525 0 130900 -222.43552 -222.43552 -3.6653169 -4.1878656 -0.46373918 -6.3443458 -222.43552 0 131000 -222.43553 -222.43553 0.47865994 0.13549104 0.57441419 0.72607458 -222.43553 0 131100 -222.43553 -222.43553 0.50304715 0.26007029 0.96381275 0.28525841 -222.43553 0 131200 -222.43553 -222.43553 0.25472382 0.14712472 0.17827251 0.43877423 -222.43553 0 131300 -222.43553 -222.43553 -0.04173602 -0.11271814 -0.17801567 0.16552575 -222.43553 0 131400 -222.43553 -222.43553 0.087220452 0.061846382 0.015593012 0.18422196 -222.43553 0 131500 -222.43553 -222.43553 0.014392165 0.028798195 0.019218877 -0.0048405778 -222.43553 0 131600 -222.43553 -222.43553 0.0051292172 0.0060217002 0.003166318 0.0061996335 -222.43553 0 131700 -222.43553 -222.43553 1.8046198e-05 2.2635487e-05 1.6319969e-05 1.5183138e-05 -222.43553 0 131716 -222.43553 -222.43553 5.3510008e-06 4.2966942e-06 5.7917587e-06 5.9645494e-06 -222.43553 0 Loop time of 8.68758 on 1 procs for 873 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.435245333 -222.435527827 -222.435527827 Force two-norm initial, final = 0.498278 2.06591e-08 Force max component initial, final = 0.402177 1.31538e-08 Final line search alpha, max atom move = 1 1.31538e-08 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6231 | 7.6231 | 7.6231 | 0.0 | 87.75 Neigh | 0.089933 | 0.089933 | 0.089933 | 0.0 | 1.04 Comm | 0.1883 | 0.1883 | 0.1883 | 0.0 | 2.17 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.022071 | 0.022071 | 0.022071 | 0.0 | 0.25 Other | | 0.7639 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 26 Dangerous builds = 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 : 131716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131716 -222.38058 -222.38058 47.466242 104.17586 -153.73387 191.95674 -222.38058 0 131800 -222.38191 -222.38191 0.026512606 -0.53933061 0.68798211 -0.069113685 -222.38191 0 131900 -222.38193 -222.38193 0.93448338 0.33162004 1.5366439 0.93518619 -222.38193 0 132000 -222.38193 -222.38193 0.1051082 0.52479645 -0.31435289 0.10488105 -222.38193 0 132100 -222.38193 -222.38193 -0.057972686 -0.074993203 -0.059503209 -0.039421646 -222.38193 0 132200 -222.38193 -222.38193 -1.2594161e-05 3.6818233e-05 -2.0050847e-05 -5.4549868e-05 -222.38193 0 132296 -222.38193 -222.38193 -7.5922875e-07 2.708225e-05 -3.1589909e-05 2.2299733e-06 -222.38193 0 Loop time of 5.91246 on 1 procs for 580 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.380584662 -222.381929241 -222.381929241 Force two-norm initial, final = 0.600179 9.33943e-08 Force max component initial, final = 0.423358 6.96967e-08 Final line search alpha, max atom move = 1 6.96967e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1317 | 5.1317 | 5.1317 | 0.0 | 86.80 Neigh | 0.27456 | 0.27456 | 0.27456 | 0.0 | 4.64 Comm | 0.14247 | 0.14247 | 0.14247 | 0.0 | 2.41 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.02 Other | | 0.3624 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132296 -222.29841 -222.29841 82.357957 54.859461 -134.57295 326.78736 -222.29841 0 132300 -222.30015 -222.30015 -355.98529 -459.81767 -227.89356 -380.24465 -222.30015 0 132400 -222.30157 -222.30157 -2.7773312 -4.8247253 3.7418408 -7.2491091 -222.30157 0 132500 -222.30159 -222.30159 1.1512083 -0.36534748 1.6519578 2.1670145 -222.30159 0 132600 -222.30159 -222.30159 0.16591073 1.126072 0.69262044 -1.3209602 -222.30159 0 132700 -222.3016 -222.3016 0.5584141 -0.29261755 1.4532029 0.51465697 -222.3016 0 132800 -222.3016 -222.3016 0.41227249 0.36796747 0.65490912 0.21394089 -222.3016 0 132900 -222.3016 -222.3016 0.064331863 0.35290753 -0.12947972 -0.030432225 -222.3016 0 133000 -222.3016 -222.3016 -0.015777263 -0.21850624 0.33226097 -0.16108652 -222.3016 0 133100 -222.3016 -222.3016 0.011617179 -0.010165396 0.014861931 0.030155001 -222.3016 0 133200 -222.3016 -222.3016 -0.014708915 -0.013695341 0.0079728399 -0.038404244 -222.3016 0 133300 -222.3016 -222.3016 0.0054450126 -0.0017740028 0.0022295745 0.015879466 -222.3016 0 133332 -222.3016 -222.3016 -0.001682865 -0.0072144331 0.0085894689 -0.0064236308 -222.3016 0 Loop time of 10.7321 on 1 procs for 1036 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.29840679 -222.301597047 -222.301597047 Force two-norm initial, final = 0.808539 3.01102e-05 Force max component initial, final = 0.720806 1.89544e-05 Final line search alpha, max atom move = 1 1.89544e-05 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0665 | 9.0665 | 9.0665 | 0.0 | 84.48 Neigh | 0.55033 | 0.55033 | 0.55033 | 0.0 | 5.13 Comm | 0.32285 | 0.32285 | 0.32285 | 0.0 | 3.01 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0020266 | 0.0020266 | 0.0020266 | 0.0 | 0.02 Other | | 0.79 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 133332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133332 -222.19436 -222.19436 99.28441 -14.764376 -114.16341 426.78101 -222.19436 0 133400 -222.19933 -222.19933 2.4287708 14.296513 -4.3129441 -2.6972562 -222.19933 0 133500 -222.19945 -222.19945 3.4441206 4.1020872 -3.8514736 10.081748 -222.19945 0 133600 -222.19947 -222.19947 -1.4771045 -2.1392496 -1.7764221 -0.51564188 -222.19947 0 133700 -222.19948 -222.19948 0.014881141 -0.067941651 0.037589489 0.074995586 -222.19948 0 133800 -222.19948 -222.19948 0.054121821 0.054798082 0.0029319817 0.1046354 -222.19948 0 133900 -222.19948 -222.19948 -0.00083390514 -0.0014920349 9.3226622e-05 -0.0011029071 -222.19948 0 134000 -222.19948 -222.19948 -0.00019090312 -0.00018533641 -0.00015937788 -0.00022799508 -222.19948 0 134100 -222.19948 -222.19948 -3.7477923e-08 -2.0984508e-08 4.7937536e-08 -1.393868e-07 -222.19948 0 134200 -222.19948 -222.19948 7.5359559e-10 1.4084303e-09 2.4637322e-10 6.0598323e-10 -222.19948 0 134236 -222.19948 -222.19948 1.5679004e-09 1.215554e-09 3.7385152e-09 -2.5036802e-10 -222.19948 0 Loop time of 9.83908 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.194356035 -222.199477719 -222.199477719 Force two-norm initial, final = 1.0016 9.99811e-12 Force max component initial, final = 0.941585 8.25112e-12 Final line search alpha, max atom move = 1 8.25112e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.178 | 8.178 | 8.178 | 0.0 | 83.12 Neigh | 0.88944 | 0.88944 | 0.88944 | 0.0 | 9.04 Comm | 0.20521 | 0.20521 | 0.20521 | 0.0 | 2.09 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.022146 | 0.022146 | 0.022146 | 0.0 | 0.23 Other | | 0.544 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 259 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 : 134236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134236 -222.07423 -222.07423 125.45154 -39.593689 -91.449307 507.3976 -222.07423 0 134300 -222.08095 -222.08095 -6.7543698 -3.5764906 -11.73837 -4.9482493 -222.08095 0 134400 -222.08115 -222.08115 0.88214735 0.20796468 -0.50691646 2.9453939 -222.08115 0 134500 -222.08115 -222.08115 -0.20623278 0.03412824 -0.33467711 -0.31814946 -222.08115 0 134600 -222.08115 -222.08115 -0.85082893 -0.89553446 -1.231829 -0.42512329 -222.08115 0 134700 -222.08115 -222.08115 0.0026795415 -0.0018262792 0.0032973133 0.0065675904 -222.08115 0 134800 -222.08115 -222.08115 0.00063896615 0.00098777544 0.0020648362 -0.0011357132 -222.08115 0 134900 -222.08115 -222.08115 1.0907229e-05 3.1686469e-05 -4.7370261e-06 5.7722434e-06 -222.08115 0 135000 -222.08115 -222.08115 1.8204716e-07 6.6892797e-07 6.2631836e-07 -7.4910485e-07 -222.08115 0 135100 -222.08115 -222.08115 -7.3356966e-09 -4.3631305e-09 -6.3819193e-10 -1.7005767e-08 -222.08115 0 135110 -222.08115 -222.08115 3.6470827e-11 -4.8845003e-09 1.0275578e-10 4.891157e-09 -222.08115 0 Loop time of 8.96133 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 = -222.074230841 -222.081152781 -222.081152781 Force two-norm initial, final = 1.17207 1.60817e-11 Force max component initial, final = 1.11973 1.07916e-11 Final line search alpha, max atom move = 1 1.07916e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7345 | 7.7345 | 7.7345 | 0.0 | 86.31 Neigh | 0.49278 | 0.49278 | 0.49278 | 0.0 | 5.50 Comm | 0.17552 | 0.17552 | 0.17552 | 0.0 | 1.96 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.00173 | 0.00173 | 0.00173 | 0.0 | 0.02 Other | | 0.5565 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 135110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135110 -221.94671 -221.94671 136.41866 -73.587462 -70.450508 553.29396 -221.94671 0 135200 -221.95446 -221.95446 -3.3112662 -17.441891 2.1971546 5.310938 -221.95446 0 135300 -221.95464 -221.95464 -0.18925799 -0.9042043 0.48965071 -0.15322038 -221.95464 0 135400 -221.95464 -221.95464 -0.13829324 0.50323465 -0.69551871 -0.22259568 -221.95464 0 135500 -221.95464 -221.95464 0.16865221 0.27704382 0.08355564 0.14535716 -221.95464 0 135600 -221.95464 -221.95464 0.0087421386 -0.025307986 0.039852181 0.01168222 -221.95464 0 135624 -221.95464 -221.95464 0.010901793 -0.0056401283 0.012151377 0.026194131 -221.95464 0 Loop time of 5.36921 on 1 procs for 514 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.946710478 -221.95464031 -221.95464031 Force two-norm initial, final = 1.27485 6.72609e-05 Force max component initial, final = 1.22141 5.78131e-05 Final line search alpha, max atom move = 1 5.78131e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6729 | 4.6729 | 4.6729 | 0.0 | 87.03 Neigh | 0.26119 | 0.26119 | 0.26119 | 0.0 | 4.86 Comm | 0.083835 | 0.083835 | 0.083835 | 0.0 | 1.56 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.02 Other | | 0.3501 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 78 Dangerous builds = 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 : 135624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135624 -221.81911 -221.81911 139.44488 -96.737871 -52.446421 567.51893 -221.81911 0 135700 -221.82694 -221.82694 -16.077484 -29.887462 -7.1586311 -11.186359 -221.82694 0 135800 -221.82718 -221.82718 -0.2627374 -2.4304768 -3.6558106 5.2980752 -221.82718 0 135900 -221.82719 -221.82719 2.0305148 3.0599325 2.6498327 0.38177903 -221.82719 0 136000 -221.82719 -221.82719 0.028308378 0.67347614 -0.010815814 -0.57773519 -221.82719 0 136100 -221.82719 -221.82719 0.34473155 0.26835856 0.9456878 -0.17985172 -221.82719 0 136200 -221.82719 -221.82719 -0.044027766 -0.022142292 -0.22865262 0.11871162 -221.82719 0 136300 -221.82719 -221.82719 -0.010369945 0.092706963 -0.028556501 -0.095260295 -221.82719 0 136400 -221.82719 -221.82719 0.01523509 0.015022447 0.074352009 -0.043669187 -221.82719 0 136500 -221.82719 -221.82719 0.0014056484 -0.02007512 -0.017300106 0.041592171 -221.82719 0 136600 -221.82719 -221.82719 -0.00073226038 0.0026666437 0.00012327004 -0.0049866949 -221.82719 0 136700 -221.82719 -221.82719 -0.00029306666 0.029658795 -0.028273831 -0.0022641641 -221.82719 0 136800 -221.82719 -221.82719 1.5517972e-05 5.9382581e-05 0.00026685456 -0.00027968323 -221.82719 0 136900 -221.82719 -221.82719 -3.6056602e-09 2.4992398e-09 -2.0333043e-08 7.0168222e-09 -221.82719 0 137000 -221.82719 -221.82719 2.1574204e-08 2.9120381e-08 5.0623911e-08 -1.5021681e-08 -221.82719 0 137052 -221.82719 -221.82719 1.8297697e-09 1.3693282e-09 3.7012737e-09 4.1870719e-10 -221.82719 0 Loop time of 14.2688 on 1 procs for 1428 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.819111554 -221.827194522 -221.827194522 Force two-norm initial, final = 1.30938 1.06137e-11 Force max component initial, final = 1.25328 8.17662e-12 Final line search alpha, max atom move = 1 8.17662e-12 Iterations, force evaluations = 1428 2856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.191 | 12.191 | 12.191 | 0.0 | 85.44 Neigh | 0.77876 | 0.77876 | 0.77876 | 0.0 | 5.46 Comm | 0.37165 | 0.37165 | 0.37165 | 0.0 | 2.60 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.00 Modify | 0.02326 | 0.02326 | 0.02326 | 0.0 | 0.16 Other | | 0.904 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 183 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 : 137052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137052 -221.69713 -221.69713 135.72868 -108.93226 -37.833887 553.9522 -221.69713 0 137100 -221.70422 -221.70422 -6.5136012 -9.0077744 8.0316242 -18.564653 -221.70422 0 137200 -221.7046 -221.7046 -1.0231555 -16.188799 -3.1183581 16.237691 -221.7046 0 137300 -221.70463 -221.70463 0.69040773 1.5338065 0.56454383 -0.027127146 -221.70463 0 137400 -221.70463 -221.70463 0.092162272 0.41702162 0.29186975 -0.43240456 -221.70463 0 137500 -221.70463 -221.70463 0.077309218 -0.043004863 0.07937544 0.19555708 -221.70463 0 137600 -221.70463 -221.70463 0.00058626836 -0.0074420192 9.423851e-05 0.0091065858 -221.70463 0 137654 -221.70463 -221.70463 -0.00080769068 -0.0006574022 -0.0013507433 -0.00041492653 -221.70463 0 Loop time of 6.56337 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 = -221.697127651 -221.704634733 -221.704634733 Force two-norm initial, final = 1.28107 3.45188e-06 Force max component initial, final = 1.2238 2.9851e-06 Final line search alpha, max atom move = 1 2.9851e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2747 | 5.2747 | 5.2747 | 0.0 | 80.37 Neigh | 0.61385 | 0.61385 | 0.61385 | 0.0 | 9.35 Comm | 0.16838 | 0.16838 | 0.16838 | 0.0 | 2.57 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.017477 | 0.017477 | 0.017477 | 0.0 | 0.27 Other | | 0.4888 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 152 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 : 137654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137654 -221.5848 -221.5848 126.83204 -111.38064 -26.377477 518.25423 -221.5848 0 137700 -221.59093 -221.59093 -6.5694068 -0.23880626 5.3130395 -24.782454 -221.59093 0 137800 -221.59123 -221.59123 -0.21432257 0.70274021 -1.9926366 0.64692865 -221.59123 0 137900 -221.59124 -221.59124 0.8846468 1.3125208 0.2707396 1.07068 -221.59124 0 138000 -221.59124 -221.59124 0.054632877 -0.0020383814 0.1497795 0.016157508 -221.59124 0 138100 -221.59124 -221.59124 -0.003325863 -0.01269402 -0.012149315 0.014865746 -221.59124 0 138200 -221.59124 -221.59124 1.0888189e-05 -0.00032621739 0.00069805466 -0.0003391727 -221.59124 0 138300 -221.59124 -221.59124 8.3020003e-05 9.381557e-05 1.8285793e-05 0.00013695864 -221.59124 0 138400 -221.59124 -221.59124 -4.8203083e-07 -2.7813794e-07 -6.1873279e-07 -5.4922178e-07 -221.59124 0 138500 -221.59124 -221.59124 1.4444206e-08 2.2622919e-08 5.2504006e-10 2.0184658e-08 -221.59124 0 138562 -221.59124 -221.59124 -1.2129515e-08 -1.2787834e-08 -1.9698712e-08 -3.9019978e-09 -221.59124 0 Loop time of 9.4693 on 1 procs for 908 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 = -221.584796017 -221.591237866 -221.591237866 Force two-norm initial, final = 1.2012 5.27103e-11 Force max component initial, final = 1.14539 4.35497e-11 Final line search alpha, max atom move = 1 4.35497e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2073 | 8.2073 | 8.2073 | 0.0 | 86.67 Neigh | 0.45605 | 0.45605 | 0.45605 | 0.0 | 4.82 Comm | 0.2352 | 0.2352 | 0.2352 | 0.0 | 2.48 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.001765 | 0.001765 | 0.001765 | 0.0 | 0.02 Other | | 0.5687 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 121 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 : 138562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138562 -221.48541 -221.48541 99.687286 -135.81557 -24.691604 459.56903 -221.48541 0 138600 -221.49 -221.49 -25.041745 -29.919286 -32.755157 -12.450793 -221.49 0 138700 -221.49037 -221.49037 0.54247776 0.41213704 3.7293613 -2.5140651 -221.49037 0 138800 -221.49041 -221.49041 -0.24573262 -0.82894708 -0.50084042 0.59258963 -221.49041 0 138900 -221.49041 -221.49041 -0.018532807 -0.039532312 -0.005581391 -0.010484719 -221.49041 0 139000 -221.49041 -221.49041 -0.00036290254 -0.0061945302 0.0059847984 -0.00087897582 -221.49041 0 139100 -221.49041 -221.49041 0.034409712 0.033368171 0.0013940504 0.068466915 -221.49041 0 139200 -221.49041 -221.49041 -0.0002790741 0.0020266756 0.0045679567 -0.0074318546 -221.49041 0 139300 -221.49041 -221.49041 0.0014786816 0.0014547793 0.00141437 0.0015668955 -221.49041 0 139400 -221.49041 -221.49041 1.6504273e-06 2.2782337e-06 9.5836545e-07 1.7146826e-06 -221.49041 0 139500 -221.49041 -221.49041 3.5993418e-10 6.4887197e-09 -1.4261445e-08 8.8525281e-09 -221.49041 0 139562 -221.49041 -221.49041 -6.5836618e-09 -7.013478e-09 -7.7662938e-09 -4.9712136e-09 -221.49041 0 Loop time of 10.3028 on 1 procs for 1000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.48540621 -221.49040684 -221.49040684 Force two-norm initial, final = 1.08487 3.12657e-11 Force max component initial, final = 1.01608 1.71751e-11 Final line search alpha, max atom move = 1 1.71751e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.032 | 9.032 | 9.032 | 0.0 | 87.67 Neigh | 0.57306 | 0.57306 | 0.57306 | 0.0 | 5.56 Comm | 0.16153 | 0.16153 | 0.16153 | 0.0 | 1.57 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0019212 | 0.0019212 | 0.0019212 | 0.0 | 0.02 Other | | 0.534 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 139562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139562 -221.40041 -221.40041 97.542676 -97.303326 -12.018505 401.94986 -221.40041 0 139600 -221.40388 -221.40388 3.652079 41.615378 -12.872001 -17.78714 -221.40388 0 139700 -221.40418 -221.40418 0.071039822 -0.32312276 0.88746129 -0.35121907 -221.40418 0 139800 -221.40418 -221.40418 -0.22565729 -0.12899606 -0.3541957 -0.19378013 -221.40418 0 139900 -221.40418 -221.40418 0.041638903 -0.10637427 0.17963404 0.051656932 -221.40418 0 140000 -221.40418 -221.40418 -0.0028554797 0.0010149383 -0.0052770497 -0.0043043277 -221.40418 0 140100 -221.40418 -221.40418 -9.2339496e-07 -1.0682612e-06 -4.0448149e-07 -1.2974422e-06 -221.40418 0 140200 -221.40418 -221.40418 -1.1184372e-07 -1.4753452e-07 6.4872945e-08 -2.5286957e-07 -221.40418 0 140235 -221.40418 -221.40418 -2.1981616e-08 -1.7378704e-08 -3.2644437e-08 -1.5921706e-08 -221.40418 0 Loop time of 7.13346 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.400406342 -221.404183698 -221.404183698 Force two-norm initial, final = 0.935786 8.94261e-11 Force max component initial, final = 0.88897 7.2216e-11 Final line search alpha, max atom move = 1 7.2216e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9873 | 5.9873 | 5.9873 | 0.0 | 83.93 Neigh | 0.46682 | 0.46682 | 0.46682 | 0.0 | 6.54 Comm | 0.17314 | 0.17314 | 0.17314 | 0.0 | 2.43 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0013227 | 0.0013227 | 0.0013227 | 0.0 | 0.02 Other | | 0.5047 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 140235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140235 -221.3312 -221.3312 66.214285 -109.03915 -16.152929 323.83493 -221.3312 0 140300 -221.3336 -221.3336 -1.9083466 -3.7328403 -2.3158395 0.32364002 -221.3336 0 140400 -221.33364 -221.33364 1.0964352 1.1568506 1.7360742 0.39638081 -221.33364 0 140500 -221.33364 -221.33364 -0.16031888 -0.21894843 -0.26734326 0.0053350558 -221.33364 0 140600 -221.33364 -221.33364 0.00057672653 0.005555194 -0.0038163097 -8.7047493e-06 -221.33364 0 140700 -221.33364 -221.33364 0.00094233794 0.0030168207 -0.0019478388 0.0017580319 -221.33364 0 140800 -221.33364 -221.33364 1.2129021e-05 5.8989104e-06 1.7348181e-05 1.3139971e-05 -221.33364 0 140890 -221.33364 -221.33364 -6.1926058e-07 -5.4860672e-06 -1.6135645e-06 5.2418499e-06 -221.33364 0 Loop time of 6.75645 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.331199925 -221.333641021 -221.333641021 Force two-norm initial, final = 0.772742 1.73906e-08 Force max component initial, final = 0.716432 1.21413e-08 Final line search alpha, max atom move = 1 1.21413e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8569 | 5.8569 | 5.8569 | 0.0 | 86.69 Neigh | 0.27909 | 0.27909 | 0.27909 | 0.0 | 4.13 Comm | 0.16594 | 0.16594 | 0.16594 | 0.0 | 2.46 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.02 Other | | 0.4531 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 67 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140890 -221.27853 -221.27853 47.107304 -76.969671 -11.655216 229.9468 -221.27853 0 140900 -221.27962 -221.27962 2.9230608 7.4253378 -0.95924803 2.3030925 -221.27962 0 141000 -221.27988 -221.27988 1.3967742 2.9919629 0.85490579 0.34345388 -221.27988 0 141100 -221.27989 -221.27989 -0.0044150037 0.10003099 -0.045445688 -0.067830318 -221.27989 0 141200 -221.27989 -221.27989 0.27957305 0.24685521 0.47484633 0.11701759 -221.27989 0 141300 -221.27989 -221.27989 0.022718236 0.03629203 -0.090985457 0.12284814 -221.27989 0 141353 -221.27989 -221.27989 -0.0047248864 -0.0038559637 -0.009022925 -0.0012957705 -221.27989 0 Loop time of 4.83076 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 = -221.278525718 -221.279887492 -221.279887492 Force two-norm initial, final = 0.550119 2.79629e-05 Force max component initial, final = 0.508836 1.99689e-05 Final line search alpha, max atom move = 1 1.99689e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2851 | 4.2851 | 4.2851 | 0.0 | 88.70 Neigh | 0.17613 | 0.17613 | 0.17613 | 0.0 | 3.65 Comm | 0.093267 | 0.093267 | 0.093267 | 0.0 | 1.93 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.02 Other | | 0.2753 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 141353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141353 -221.24234 -221.24234 28.027224 -56.560733 -9.4504484 150.09285 -221.24234 0 141400 -221.24291 -221.24291 0.72969283 0.40750335 0.79959651 0.98197863 -221.24291 0 141500 -221.24293 -221.24293 -0.30700459 0.91170571 -0.93820162 -0.89451786 -221.24293 0 141600 -221.24293 -221.24293 -0.24650819 0.13589195 -0.75473947 -0.12067704 -221.24293 0 141700 -221.24294 -221.24294 0.5762127 1.0149988 -0.29579153 1.0094308 -221.24294 0 141800 -221.24294 -221.24294 0.010542238 -0.0042022058 0.052689504 -0.016860583 -221.24294 0 141900 -221.24294 -221.24294 -0.010948591 -0.0093691991 -0.0061580565 -0.017318518 -221.24294 0 141967 -221.24294 -221.24294 0.0013002793 0.0013188405 0.0012569669 0.0013250304 -221.24294 0 Loop time of 6.24264 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 = -221.242339258 -221.242936039 -221.242936039 Force two-norm initial, final = 0.36436 5.7482e-06 Force max component initial, final = 0.332187 2.93248e-06 Final line search alpha, max atom move = 1 2.93248e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5238 | 5.5238 | 5.5238 | 0.0 | 88.48 Neigh | 0.14719 | 0.14719 | 0.14719 | 0.0 | 2.36 Comm | 0.12648 | 0.12648 | 0.12648 | 0.0 | 2.03 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.021547 | 0.021547 | 0.021547 | 0.0 | 0.35 Other | | 0.4235 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 141967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141967 -221.22278 -221.22278 22.601791 -23.43972 -1.0953925 92.340486 -221.22278 0 142000 -221.22297 -221.22297 -3.7081924 -5.8928771 -8.381633 3.1499328 -221.22297 0 142100 -221.22298 -221.22298 -0.11253628 0.80356287 -0.81875992 -0.32241178 -221.22298 0 142200 -221.22299 -221.22299 0.042846232 -0.29301913 0.35156336 0.069994462 -221.22299 0 142300 -221.22299 -221.22299 -0.02010552 -0.21086587 -0.1721486 0.32269791 -221.22299 0 142400 -221.22299 -221.22299 -0.053419261 -0.039705644 -0.049557758 -0.070994379 -221.22299 0 142500 -221.22299 -221.22299 -4.7221056e-05 -4.3002138e-05 -5.4472066e-05 -4.4188963e-05 -221.22299 0 142600 -221.22299 -221.22299 -3.4067399e-08 3.145828e-09 -4.2762051e-08 -6.2585975e-08 -221.22299 0 142650 -221.22299 -221.22299 2.7004278e-08 5.8376921e-08 1.9355033e-08 3.2808793e-09 -221.22299 0 Loop time of 6.78866 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 = -221.222779274 -221.222985391 -221.222985391 Force two-norm initial, final = 0.215514 1.41392e-10 Force max component initial, final = 0.204391 1.29227e-10 Final line search alpha, max atom move = 1 1.29227e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0677 | 6.0677 | 6.0677 | 0.0 | 89.38 Neigh | 0.055339 | 0.055339 | 0.055339 | 0.0 | 0.82 Comm | 0.21762 | 0.21762 | 0.21762 | 0.0 | 3.21 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.00 Modify | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 0.02 Other | | 0.4465 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 142650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142650 -221.22055 -221.22055 2.8333219 4.0555749 -5.7520412 10.196432 -221.22055 0 142700 -221.22057 -221.22057 -0.23661332 -1.8183419 -0.0055732585 1.1140752 -221.22057 0 142800 -221.22057 -221.22057 0.61975071 0.19908119 0.68738548 0.97278545 -221.22057 0 142900 -221.22057 -221.22057 -0.031711957 0.022202298 0.04997737 -0.16731554 -221.22057 0 143000 -221.22057 -221.22057 -0.0084209721 0.016263591 -0.026407976 -0.015118531 -221.22057 0 143100 -221.22057 -221.22057 -0.00026086474 -0.00037332321 -0.00034958961 -5.9681403e-05 -221.22057 0 143200 -221.22057 -221.22057 8.3222219e-07 -4.834921e-07 1.8923449e-06 1.0878138e-06 -221.22057 0 143300 -221.22057 -221.22057 5.7744009e-09 6.1345679e-09 4.9243129e-09 6.2643221e-09 -221.22057 0 143399 -221.22057 -221.22057 1.7411831e-09 1.9307405e-09 -1.2446264e-09 4.5374353e-09 -221.22057 0 Loop time of 7.37982 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.220553911 -221.220569459 -221.220569459 Force two-norm initial, final = 0.029882 1.15719e-11 Force max component initial, final = 0.022571 1.00441e-11 Final line search alpha, max atom move = 1 1.00441e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5144 | 6.5144 | 6.5144 | 0.0 | 88.27 Neigh | 0.022426 | 0.022426 | 0.022426 | 0.0 | 0.30 Comm | 0.14586 | 0.14586 | 0.14586 | 0.0 | 1.98 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.02 Other | | 0.6955 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 143399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143399 -221.23646 -221.23646 -4.1467675 41.071412 -3.4046752 -50.10704 -221.23646 0 143400 -221.23647 -221.23647 3.5044756 5.090429 -3.3314922 8.7544901 -221.23647 0 143500 -221.23655 -221.23655 0.0092923082 0.18321053 -0.011984248 -0.14334936 -221.23655 0 143600 -221.23655 -221.23655 -0.0094272457 -0.048784989 0.024810472 -0.0043072198 -221.23655 0 143700 -221.23655 -221.23655 -0.037173192 -0.045912714 -0.060216574 -0.0053902877 -221.23655 0 143742 -221.23655 -221.23655 -0.0030369741 -0.0018613243 -0.00047918052 -0.0067704175 -221.23655 0 Loop time of 3.48567 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 = -221.236461228 -221.236553782 -221.236553782 Force two-norm initial, final = 0.147226 2.32652e-05 Force max component initial, final = 0.110919 1.49876e-05 Final line search alpha, max atom move = 1 1.49876e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9407 | 2.9407 | 2.9407 | 0.0 | 84.36 Neigh | 0.17998 | 0.17998 | 0.17998 | 0.0 | 5.16 Comm | 0.11196 | 0.11196 | 0.11196 | 0.0 | 3.21 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.021064 | 0.021064 | 0.021064 | 0.0 | 0.60 Other | | 0.2319 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143742 -221.26985 -221.26985 -23.694533 54.814457 3.8933991 -129.79146 -221.26985 0 143800 -221.27032 -221.27032 1.193247 1.1338122 1.5268755 0.91905345 -221.27032 0 143900 -221.27034 -221.27034 -0.27370542 -0.042329533 -0.065986242 -0.71280048 -221.27034 0 144000 -221.27034 -221.27034 -0.43151738 -0.82251275 -0.68816936 0.21612998 -221.27034 0 144100 -221.27034 -221.27034 0.41243681 0.28026559 1.4424172 -0.48537241 -221.27034 0 144200 -221.27034 -221.27034 0.08191861 0.10173914 0.05202469 0.091991997 -221.27034 0 144300 -221.27034 -221.27034 0.036083533 0.058064868 -0.071909956 0.12209569 -221.27034 0 144400 -221.27034 -221.27034 0.018644011 -0.060177096 0.05794823 0.058160899 -221.27034 0 144500 -221.27034 -221.27034 -0.0023772477 0.004851521 -0.035593274 0.02361001 -221.27034 0 144578 -221.27034 -221.27034 -0.00012404183 1.6475584e-05 -0.00023110087 -0.00015750021 -221.27034 0 Loop time of 8.46694 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.269846845 -221.270343817 -221.270343817 Force two-norm initial, final = 0.319686 6.57661e-07 Force max component initial, final = 0.287304 5.11528e-07 Final line search alpha, max atom move = 1 5.11528e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2991 | 7.2991 | 7.2991 | 0.0 | 86.21 Neigh | 0.32022 | 0.32022 | 0.32022 | 0.0 | 3.78 Comm | 0.17255 | 0.17255 | 0.17255 | 0.0 | 2.04 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.01792 | 0.01792 | 0.01792 | 0.0 | 0.21 Other | | 0.6569 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144578 -221.31947 -221.31947 -54.840986 57.150043 4.7239344 -226.39693 -221.31947 0 144600 -221.32059 -221.32059 -2.5006851 -2.5511998 -1.838114 -3.1127413 -221.32059 0 144700 -221.32071 -221.32071 2.5254784 -8.4048516 1.8084726 14.172814 -221.32071 0 144800 -221.32073 -221.32073 0.12011934 -0.061047037 0.11822098 0.30318408 -221.32073 0 144900 -221.32073 -221.32073 -0.078633582 -0.27559341 -0.70180135 0.74149401 -221.32073 0 145000 -221.32073 -221.32073 0.049106286 0.089649572 0.023080747 0.034588537 -221.32073 0 145037 -221.32073 -221.32073 -0.0057124738 -0.012637123 -0.0013951191 -0.0031051788 -221.32073 0 Loop time of 4.85085 on 1 procs for 459 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.31947152 -221.320728172 -221.320728172 Force two-norm initial, final = 0.527958 3.07871e-05 Force max component initial, final = 0.501101 2.79635e-05 Final line search alpha, max atom move = 1 2.79635e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0821 | 4.0821 | 4.0821 | 0.0 | 84.15 Neigh | 0.29621 | 0.29621 | 0.29621 | 0.0 | 6.11 Comm | 0.11098 | 0.11098 | 0.11098 | 0.0 | 2.29 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.02 Other | | 0.3606 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 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 : 145037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145037 -221.38526 -221.38526 -57.847211 99.843861 15.762628 -289.14812 -221.38526 0 145100 -221.38746 -221.38746 -5.594256 -2.4296711 -16.3771 2.0240033 -221.38746 0 145200 -221.38752 -221.38752 0.70150526 0.27007396 -1.7429899 3.5774317 -221.38752 0 145300 -221.38753 -221.38753 0.56127785 0.78099606 0.089617824 0.81321966 -221.38753 0 145400 -221.38754 -221.38754 -0.13325048 0.050728871 0.042469215 -0.49294951 -221.38754 0 145500 -221.38754 -221.38754 0.13181584 0.072295238 0.1085462 0.21460608 -221.38754 0 145600 -221.38754 -221.38754 -0.017812921 -0.0034911759 -0.030798903 -0.019148685 -221.38754 0 145700 -221.38754 -221.38754 -0.0051684136 -0.0050605462 -0.0062720857 -0.004172609 -221.38754 0 145800 -221.38754 -221.38754 -5.2097123e-06 0.00036331963 -0.00018537434 -0.00019357443 -221.38754 0 145814 -221.38754 -221.38754 -1.917803e-05 0.00030855289 -0.0003834128 1.7325819e-05 -221.38754 0 Loop time of 8.2673 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 = -221.38526373 -221.387535623 -221.387535623 Force two-norm initial, final = 0.691841 1.4659e-06 Force max component initial, final = 0.63987 8.48323e-07 Final line search alpha, max atom move = 1 8.48323e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8164 | 6.8164 | 6.8164 | 0.0 | 82.45 Neigh | 0.78682 | 0.78682 | 0.78682 | 0.0 | 9.52 Comm | 0.27672 | 0.27672 | 0.27672 | 0.0 | 3.35 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0015764 | 0.0015764 | 0.0015764 | 0.0 | 0.02 Other | | 0.3856 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 170 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 : 145814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145814 -221.46713 -221.46713 -101.2962 86.628721 -7.6679733 -382.84934 -221.46713 0 145900 -221.47061 -221.47061 -9.5472478 23.46502 -5.3364559 -46.770307 -221.47061 0 146000 -221.47068 -221.47068 -0.81251669 -0.73803736 -0.334353 -1.3651597 -221.47068 0 146100 -221.47068 -221.47068 -0.031949711 -1.0771459 0.54050231 0.44079447 -221.47068 0 146200 -221.47068 -221.47068 0.04321765 0.0029367271 0.0053748582 0.12134136 -221.47068 0 146300 -221.47068 -221.47068 -0.0035365228 -0.0044925368 -0.002415134 -0.0037018976 -221.47068 0 146393 -221.47068 -221.47068 2.4699744e-05 1.5642281e-05 -1.8401761e-06 6.0297126e-05 -221.47068 0 Loop time of 6.26132 on 1 procs for 579 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.467129345 -221.470684603 -221.470684603 Force two-norm initial, final = 0.886436 2.0325e-07 Force max component initial, final = 0.847013 1.33406e-07 Final line search alpha, max atom move = 1 1.33406e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2542 | 5.2542 | 5.2542 | 0.0 | 83.92 Neigh | 0.57762 | 0.57762 | 0.57762 | 0.0 | 9.23 Comm | 0.14256 | 0.14256 | 0.14256 | 0.0 | 2.28 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.02 Other | | 0.2856 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 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 : 146393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146393 -221.56403 -221.56403 -87.995571 124.8616 22.315506 -411.16382 -221.56403 0 146400 -221.56703 -221.56703 25.706414 35.482563 7.3840255 34.252654 -221.56703 0 146500 -221.56844 -221.56844 -0.36895521 -2.8353805 -1.0105001 2.739015 -221.56844 0 146600 -221.56848 -221.56848 -0.47255874 -1.1676437 0.36725584 -0.61728837 -221.56848 0 146700 -221.56848 -221.56848 -0.76796313 -0.52552601 -0.78420064 -0.99416275 -221.56848 0 146800 -221.56848 -221.56848 0.10083959 -0.37913859 0.093097359 0.58855999 -221.56848 0 146900 -221.56848 -221.56848 -2.2822409e-05 -0.025781719 0.0098354297 0.015877822 -221.56848 0 147000 -221.56848 -221.56848 9.2428043e-06 0.00062590825 -0.00068380648 8.562664e-05 -221.56848 0 147100 -221.56848 -221.56848 8.1557254e-07 -1.2204566e-06 6.851952e-07 2.981979e-06 -221.56848 0 147200 -221.56848 -221.56848 1.7862812e-08 3.8979097e-09 2.0925609e-08 2.8764918e-08 -221.56848 0 147300 -221.56848 -221.56848 3.4579435e-09 1.6520058e-08 -6.8744809e-10 -5.458779e-09 -221.56848 0 147303 -221.56848 -221.56848 2.7613354e-10 6.9886251e-10 1.2472097e-09 -1.1176716e-09 -221.56848 0 Loop time of 9.35808 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 = -221.564034042 -221.568476187 -221.568476187 Force two-norm initial, final = 0.97261 5.73255e-12 Force max component initial, final = 0.909348 2.75772e-12 Final line search alpha, max atom move = 1 2.75772e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9379 | 7.9379 | 7.9379 | 0.0 | 84.82 Neigh | 0.56669 | 0.56669 | 0.56669 | 0.0 | 6.06 Comm | 0.22221 | 0.22221 | 0.22221 | 0.0 | 2.37 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0017643 | 0.0017643 | 0.0017643 | 0.0 | 0.02 Other | | 0.6293 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 147303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147303 -221.67365 -221.67365 -113.42665 100.22262 22.570364 -463.07294 -221.67365 0 147400 -221.67937 -221.67937 13.874817 18.707604 -0.29248564 23.209333 -221.67937 0 147500 -221.67942 -221.67942 -0.092027428 0.19060643 -0.10351348 -0.36317524 -221.67942 0 147600 -221.67943 -221.67943 -0.11875829 0.11952349 -0.57941027 0.10361192 -221.67943 0 147700 -221.67943 -221.67943 0.0086124656 0.0013706338 -0.0054977992 0.029964562 -221.67943 0 147777 -221.67943 -221.67943 -0.0032421962 -0.0038281055 -0.0011000939 -0.0047983893 -221.67943 0 Loop time of 5.02439 on 1 procs for 474 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.673650392 -221.679425891 -221.679425891 Force two-norm initial, final = 1.07341 1.38054e-05 Force max component initial, final = 1.02383 1.06101e-05 Final line search alpha, max atom move = 1 1.06101e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1947 | 4.1947 | 4.1947 | 0.0 | 83.49 Neigh | 0.29321 | 0.29321 | 0.29321 | 0.0 | 5.84 Comm | 0.22211 | 0.22211 | 0.22211 | 0.0 | 4.42 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.02 Other | | 0.3134 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 147777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147777 -221.79332 -221.79332 -121.24998 99.220237 32.275449 -495.24561 -221.79332 0 147800 -221.79924 -221.79924 9.7285298 6.6083772 29.916496 -7.3392838 -221.79924 0 147900 -221.8001 -221.8001 -2.5156762 -6.9254085 3.5420916 -4.1637117 -221.8001 0 148000 -221.80011 -221.80011 -0.1640743 -0.33861838 -0.16556155 0.011957046 -221.80011 0 148100 -221.80011 -221.80011 0.26673708 -0.29325566 0.17362877 0.91983813 -221.80011 0 148200 -221.80011 -221.80011 -0.072326046 0.037191577 -0.10461592 -0.14955379 -221.80011 0 148300 -221.80011 -221.80011 -0.0010232686 -0.0079613988 0.00095718458 0.0039344085 -221.80011 0 148400 -221.80011 -221.80011 -0.00032629907 -0.00055391179 -0.00031753992 -0.0001074455 -221.80011 0 148418 -221.80011 -221.80011 0.00038992335 0.000309138 0.00038058306 0.00048004901 -221.80011 0 Loop time of 6.77447 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.793321591 -221.800113395 -221.800113395 Force two-norm initial, final = 1.14571 2.02023e-06 Force max component initial, final = 1.09455 1.0611e-06 Final line search alpha, max atom move = 1 1.0611e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7163 | 5.7163 | 5.7163 | 0.0 | 84.38 Neigh | 0.43736 | 0.43736 | 0.43736 | 0.0 | 6.46 Comm | 0.086596 | 0.086596 | 0.086596 | 0.0 | 1.28 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.02 Other | | 0.5328 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148418 -221.91911 -221.91911 -124.93868 90.252264 44.75817 -509.82649 -221.91911 0 148500 -221.92637 -221.92637 -0.98624987 10.955835 -12.863769 -1.050816 -221.92637 0 148600 -221.92652 -221.92652 2.4423058 3.6000948 1.6178289 2.1089937 -221.92652 0 148700 -221.92652 -221.92652 -0.5953749 -1.9557501 -0.051655337 0.22128072 -221.92652 0 148800 -221.92652 -221.92652 0.19199337 0.56891796 0.35275654 -0.34569438 -221.92652 0 148900 -221.92652 -221.92652 0.040464628 0.027242329 0.068188555 0.025963001 -221.92652 0 149000 -221.92652 -221.92652 -0.0001706995 -0.0028436562 0.0016521919 0.00067936575 -221.92652 0 149100 -221.92652 -221.92652 -4.074862e-05 -0.00011944343 -1.8798023e-05 1.5995595e-05 -221.92652 0 149200 -221.92652 -221.92652 4.8093732e-09 4.7717721e-08 1.612256e-09 -3.4901857e-08 -221.92652 0 149300 -221.92652 -221.92652 -5.4603111e-10 -6.3825123e-11 -1.3798613e-09 -1.9440693e-10 -221.92652 0 149337 -221.92652 -221.92652 -3.5327377e-10 -3.5648812e-10 -3.726667e-10 -3.3066649e-10 -221.92652 0 Loop time of 9.58175 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.919114362 -221.926523786 -221.926523786 Force two-norm initial, final = 1.17689 1.76917e-12 Force max component initial, final = 1.12633 8.23022e-13 Final line search alpha, max atom move = 1 8.23022e-13 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9928 | 7.9928 | 7.9928 | 0.0 | 83.42 Neigh | 0.66662 | 0.66662 | 0.66662 | 0.0 | 6.96 Comm | 0.30182 | 0.30182 | 0.30182 | 0.0 | 3.15 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 0.02 Other | | 0.6185 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 157 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 : 149337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149337 -222.0457 -222.0457 -123.32978 72.100939 60.412241 -502.50253 -222.0457 0 149400 -222.05285 -222.05285 -9.8509574 -21.425166 -1.9761019 -6.1516042 -222.05285 0 149500 -222.05311 -222.05311 0.52125971 0.98875478 -1.9067619 2.4817863 -222.05311 0 149600 -222.05311 -222.05311 0.82508091 0.22493379 1.3730967 0.87721227 -222.05311 0 149700 -222.05311 -222.05311 -0.35035358 -0.26617734 -0.41938078 -0.36550262 -222.05311 0 149800 -222.05311 -222.05311 0.0022684394 -0.0050162663 0.021358717 -0.009537132 -222.05311 0 149900 -222.05311 -222.05311 0.013677566 0.0013372855 0.019836212 0.019859202 -222.05311 0 149914 -222.05311 -222.05311 0.0021589276 0.0017091485 0.0018941082 0.002873526 -222.05311 0 Loop time of 6.1962 on 1 procs for 577 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.04569935 -222.053112796 -222.053112796 Force two-norm initial, final = 1.15825 1.27128e-05 Force max component initial, final = 1.10971 6.347e-06 Final line search alpha, max atom move = 1 6.347e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.21 | 5.21 | 5.21 | 0.0 | 84.08 Neigh | 0.52092 | 0.52092 | 0.52092 | 0.0 | 8.41 Comm | 0.13008 | 0.13008 | 0.13008 | 0.0 | 2.10 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.02 Other | | 0.3338 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 144 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 : 149914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149914 -222.16618 -222.16618 -115.29142 44.22506 79.333079 -469.43241 -222.16618 0 150000 -222.17245 -222.17245 19.944267 26.731338 20.59746 12.504003 -222.17245 0 150100 -222.17276 -222.17276 -13.563543 -8.419291 -16.407575 -15.863763 -222.17276 0 150200 -222.17283 -222.17283 1.3442166 0.69098938 0.84048622 2.5011742 -222.17283 0 150300 -222.17284 -222.17284 -0.21027864 -0.31180417 0.68682348 -1.0058552 -222.17284 0 150400 -222.17284 -222.17284 0.03304578 0.3668944 0.082987009 -0.35074407 -222.17284 0 150500 -222.17284 -222.17284 -0.0021863586 0.093172325 -0.12965872 0.029927317 -222.17284 0 150600 -222.17284 -222.17284 -0.036618046 0.15058232 -0.28041503 0.019978565 -222.17284 0 150700 -222.17284 -222.17284 0.026507838 -0.03776655 0.03319257 0.084097493 -222.17284 0 150787 -222.17284 -222.17284 -0.00097474868 -0.00038992946 -0.00035856968 -0.0021757469 -222.17284 0 Loop time of 10.0073 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.16617632 -222.17283754 -222.17283754 Force two-norm initial, final = 1.08368 1.1629e-05 Force max component initial, final = 1.03629 4.80404e-06 Final line search alpha, max atom move = 1 4.80404e-06 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5928 | 7.5928 | 7.5928 | 0.0 | 75.87 Neigh | 1.491 | 1.491 | 1.491 | 0.0 | 14.90 Comm | 0.18915 | 0.18915 | 0.18915 | 0.0 | 1.89 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.001647 | 0.001647 | 0.001647 | 0.0 | 0.02 Other | | 0.7324 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 382 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150787 -222.27321 -222.27321 -114.79051 -12.61374 99.436104 -431.1939 -222.27321 0 150800 -222.27761 -222.27761 21.698358 6.7439117 -14.032403 72.383565 -222.27761 0 150900 -222.27865 -222.27865 1.391332 0.27428891 1.0822536 2.8174534 -222.27865 0 151000 -222.2787 -222.2787 0.014285957 0.11861938 0.082437575 -0.15819909 -222.2787 0 151100 -222.2787 -222.2787 -0.4356567 -0.88934312 -0.44262738 0.025000406 -222.2787 0 151200 -222.2787 -222.2787 0.14233947 -0.0059064036 -0.021113039 0.45403784 -222.2787 0 151300 -222.2787 -222.2787 -0.0040258914 0.01758876 -0.048196656 0.018530222 -222.2787 0 151400 -222.2787 -222.2787 -1.1862014e-05 -0.018612689 0.0069357282 0.011641375 -222.2787 0 151500 -222.2787 -222.2787 -0.0063052351 -0.016404131 -0.0026876718 0.00017609736 -222.2787 0 151528 -222.2787 -222.2787 -0.0010121875 -0.0034285582 -0.0025943725 0.002986368 -222.2787 0 Loop time of 7.78908 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.273206465 -222.278698589 -222.278698589 Force two-norm initial, final = 1.00146 1.18343e-05 Force max component initial, final = 0.951562 7.56323e-06 Final line search alpha, max atom move = 1 7.56323e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5829 | 6.5829 | 6.5829 | 0.0 | 84.51 Neigh | 0.46243 | 0.46243 | 0.46243 | 0.0 | 5.94 Comm | 0.21784 | 0.21784 | 0.21784 | 0.0 | 2.80 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.02181 | 0.02181 | 0.02181 | 0.0 | 0.28 Other | | 0.5039 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 156 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 : 151528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151528 -222.36178 -222.36178 -110.86565 -79.928072 118.45092 -371.11978 -222.36178 0 151600 -222.36546 -222.36546 -14.916586 22.706466 -53.121052 -14.335171 -222.36546 0 151700 -222.36569 -222.36569 -0.078177639 -1.0995189 0.92713112 -0.062145146 -222.36569 0 151800 -222.3657 -222.3657 0.13516015 0.40030258 -0.074439673 0.079617542 -222.3657 0 151900 -222.36571 -222.36571 0.092093959 0.18820955 0.069782588 0.018289734 -222.36571 0 152000 -222.36571 -222.36571 0.0046322468 0.0057768767 -0.001953193 0.010073057 -222.36571 0 152100 -222.36571 -222.36571 0.00056542795 0.00019576645 0.00041831943 0.001082198 -222.36571 0 152200 -222.36571 -222.36571 9.9997543e-05 0.00014433447 -6.2732811e-05 0.00021839097 -222.36571 0 152258 -222.36571 -222.36571 6.0751161e-06 4.1393689e-05 4.8758951e-05 -7.1927293e-05 -222.36571 0 Loop time of 7.88972 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 = -222.361778704 -222.365705698 -222.365705698 Force two-norm initial, final = 0.895971 2.15938e-07 Force max component initial, final = 0.818733 1.58701e-07 Final line search alpha, max atom move = 1 1.58701e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3262 | 6.3262 | 6.3262 | 0.0 | 80.18 Neigh | 0.88049 | 0.88049 | 0.88049 | 0.0 | 11.16 Comm | 0.077471 | 0.077471 | 0.077471 | 0.0 | 0.98 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.00142 | 0.00142 | 0.00142 | 0.0 | 0.02 Other | | 0.6039 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 212 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 : 152258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152258 -222.42592 -222.42592 -81.322239 -133.44893 142.2232 -252.74098 -222.42592 0 152300 -222.42773 -222.42773 -0.22272182 -3.1134025 3.7293074 -1.2840704 -222.42773 0 152400 -222.42787 -222.42787 0.70015698 0.18321417 2.5496807 -0.63242397 -222.42787 0 152500 -222.42788 -222.42788 0.20485885 -0.61140016 0.44775096 0.77822576 -222.42788 0 152600 -222.42788 -222.42788 0.13859543 -0.084780501 -1.0112421 1.5118089 -222.42788 0 152700 -222.42788 -222.42788 -0.00026407586 0.0029892608 -0.0046912852 0.00090979682 -222.42788 0 152767 -222.42788 -222.42788 -0.00071967599 -0.0012301496 7.7188318e-05 -0.0010060667 -222.42788 0 Loop time of 5.30558 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 = -222.425920218 -222.42787969 -222.42787969 Force two-norm initial, final = 0.715725 4.33271e-06 Force max component initial, final = 0.557408 2.71295e-06 Final line search alpha, max atom move = 1 2.71295e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3851 | 4.3851 | 4.3851 | 0.0 | 82.65 Neigh | 0.31396 | 0.31396 | 0.31396 | 0.0 | 5.92 Comm | 0.19481 | 0.19481 | 0.19481 | 0.0 | 3.67 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.02 Other | | 0.4106 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 152767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152767 -222.4592 -222.4592 -31.649367 -142.05438 164.06303 -116.95675 -222.4592 0 152800 -222.45971 -222.45971 8.9035328 5.0117589 19.600962 2.0978777 -222.45971 0 152900 -222.45975 -222.45975 0.8143863 1.0128123 0.69280339 0.73754323 -222.45975 0 153000 -222.45975 -222.45975 -0.19786859 0.34720399 -0.76139295 -0.17941682 -222.45975 0 153100 -222.45975 -222.45975 0.45534298 0.31797392 0.32551627 0.72253875 -222.45975 0 153200 -222.45975 -222.45975 0.037260585 0.059962718 0.011408461 0.040410575 -222.45975 0 153300 -222.45975 -222.45975 0.00029448735 0.00045814765 6.7693118e-05 0.00035762128 -222.45975 0 153329 -222.45975 -222.45975 -0.00013612839 0.00079092773 -0.00070156815 -0.00049774476 -222.45975 0 Loop time of 5.7322 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 = -222.459202423 -222.459747246 -222.459747246 Force two-norm initial, final = 0.547489 2.59582e-06 Force max component initial, final = 0.36176 1.74428e-06 Final line search alpha, max atom move = 1 1.74428e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9287 | 4.9287 | 4.9287 | 0.0 | 85.98 Neigh | 0.19453 | 0.19453 | 0.19453 | 0.0 | 3.39 Comm | 0.10507 | 0.10507 | 0.10507 | 0.0 | 1.83 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.02 Other | | 0.5027 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 58 Dangerous builds = 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 : 153329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153329 -222.46245 -222.46245 -2.978943 -174.74827 174.94914 -9.1377007 -222.46245 0 153400 -222.4626 -222.4626 1.5752759 1.3280571 2.5374455 0.86032496 -222.4626 0 153500 -222.4626 -222.4626 -0.48026244 -1.1590768 -0.8469402 0.56522965 -222.4626 0 153600 -222.4626 -222.4626 -0.76272397 -0.55449439 -0.79235156 -0.94132596 -222.4626 0 153700 -222.4626 -222.4626 -0.017047958 0.026096641 -0.078832971 0.0015924566 -222.4626 0 153800 -222.4626 -222.4626 0.0031474793 -0.0019462461 0.019112511 -0.0077238273 -222.4626 0 153821 -222.4626 -222.4626 -0.012847863 0.0040481488 -0.017782295 -0.024809443 -222.4626 0 Loop time of 5.01841 on 1 procs for 492 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.462450953 -222.462600409 -222.462600409 Force two-norm initial, final = 0.545811 6.83382e-05 Force max component initial, final = 0.385734 5.47009e-05 Final line search alpha, max atom move = 1 5.47009e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3337 | 4.3337 | 4.3337 | 0.0 | 86.36 Neigh | 0.27086 | 0.27086 | 0.27086 | 0.0 | 5.40 Comm | 0.097937 | 0.097937 | 0.097937 | 0.0 | 1.95 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.02 Other | | 0.3148 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 153821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153821 -222.43361 -222.43361 29.137854 1.7561895 -22.241593 107.89897 -222.43361 0 153900 -222.43396 -222.43396 0.59375888 0.62639174 0.51421067 0.64067425 -222.43396 0 154000 -222.43396 -222.43396 0.076738438 0.097406285 -0.00097474944 0.13378378 -222.43396 0 154100 -222.43396 -222.43396 -0.02150911 -0.031498799 0.023063739 -0.05609227 -222.43396 0 154200 -222.43396 -222.43396 0.20440631 0.20154143 0.18043648 0.23124102 -222.43396 0 154300 -222.43396 -222.43396 0.012491683 0.011597192 0.0082445583 0.0176333 -222.43396 0 154378 -222.43396 -222.43396 0.00074722042 0.00089111576 0.00070577632 0.0006447692 -222.43396 0 Loop time of 5.65623 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.433607644 -222.43396249 -222.43396249 Force two-norm initial, final = 0.249851 2.88614e-06 Force max component initial, final = 0.237898 1.9649e-06 Final line search alpha, max atom move = 1 1.9649e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9199 | 4.9199 | 4.9199 | 0.0 | 86.98 Neigh | 0.21784 | 0.21784 | 0.21784 | 0.0 | 3.85 Comm | 0.14526 | 0.14526 | 0.14526 | 0.0 | 2.57 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.02 Other | | 0.372 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 154378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154378 -222.40688 -222.40688 26.7983 -189.47919 166.90628 102.96781 -222.40688 0 154400 -222.4073 -222.4073 -1.3019941 -1.4311831 -0.23673308 -2.2380662 -222.4073 0 154500 -222.40733 -222.40733 -0.09951797 -0.39480981 -0.24771428 0.34397018 -222.40733 0 154600 -222.40733 -222.40733 0.095426081 0.12763616 0.11929223 0.039349853 -222.40733 0 154700 -222.40733 -222.40733 -0.017635085 -0.023091552 -0.033386487 0.0035727855 -222.40733 0 154800 -222.40733 -222.40733 -0.084884945 -0.066071957 -0.073637966 -0.11494491 -222.40733 0 154900 -222.40733 -222.40733 -0.00053838327 -0.00053357578 -0.0012433807 0.00016180666 -222.40733 0 155000 -222.40733 -222.40733 -2.8388751e-05 -2.7724137e-05 1.9121152e-05 -7.6563267e-05 -222.40733 0 155100 -222.40733 -222.40733 -2.3393229e-08 -3.4648278e-07 -2.3206552e-08 2.9950964e-07 -222.40733 0 155200 -222.40733 -222.40733 6.8716205e-09 1.0761703e-08 6.1396468e-09 3.7135115e-09 -222.40733 0 155290 -222.40733 -222.40733 1.1907435e-09 1.3849798e-09 3.5546159e-10 1.831789e-09 -222.40733 0 Loop time of 9.0945 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.406880609 -222.407334486 -222.407334486 Force two-norm initial, final = 0.603948 5.6599e-12 Force max component initial, final = 0.417796 4.03882e-12 Final line search alpha, max atom move = 1 4.03882e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0119 | 8.0119 | 8.0119 | 0.0 | 88.10 Neigh | 0.12138 | 0.12138 | 0.12138 | 0.0 | 1.33 Comm | 0.21963 | 0.21963 | 0.21963 | 0.0 | 2.41 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0018013 | 0.0018013 | 0.0018013 | 0.0 | 0.02 Other | | 0.7396 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 155290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155290 -222.36473 -222.36473 49.592527 -184.12722 169.04934 163.85546 -222.36473 0 155300 -222.36544 -222.36544 -66.832098 -2.4228977 -86.173005 -111.90039 -222.36544 0 155400 -222.36563 -222.36563 -1.9901854 -1.0579135 -3.370192 -1.5424507 -222.36563 0 155500 -222.36564 -222.36564 -0.26091143 -0.032346397 -0.4161157 -0.3342722 -222.36564 0 155600 -222.36564 -222.36564 0.0026685237 0.0040057007 0.0057031168 -0.0017032462 -222.36564 0 155700 -222.36564 -222.36564 2.1382877e-05 4.5396665e-05 1.7023764e-05 1.7282017e-06 -222.36564 0 155800 -222.36564 -222.36564 2.6244743e-08 3.3613964e-08 2.9056159e-08 1.6064105e-08 -222.36564 0 155816 -222.36564 -222.36564 3.9068416e-08 2.4028537e-07 1.6636758e-08 -1.3971687e-07 -222.36564 0 Loop time of 5.48216 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.364727414 -222.365635515 -222.365635515 Force two-norm initial, final = 0.664962 6.15289e-10 Force max component initial, final = 0.406021 5.30096e-10 Final line search alpha, max atom move = 1 5.30096e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6558 | 4.6558 | 4.6558 | 0.0 | 84.93 Neigh | 0.29089 | 0.29089 | 0.29089 | 0.0 | 5.31 Comm | 0.14112 | 0.14112 | 0.14112 | 0.0 | 2.57 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.02 Other | | 0.3932 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 155816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155816 -222.31654 -222.31654 63.180328 -169.19525 149.49079 209.24545 -222.31654 0 155900 -222.31779 -222.31779 0.29511752 0.60222317 4.3349509 -4.0518215 -222.31779 0 156000 -222.31781 -222.31781 8.4920039 7.7030379 3.5374221 14.235552 -222.31781 0 156100 -222.31782 -222.31782 0.15537043 -0.59387642 2.1705434 -1.1105557 -222.31782 0 156200 -222.31782 -222.31782 0.12497453 -0.57249906 0.91792384 0.029498804 -222.31782 0 156300 -222.31782 -222.31782 0.061601166 0.041722678 0.071959632 0.071121188 -222.31782 0 156400 -222.31782 -222.31782 -0.043519735 -0.013338446 0.01688183 -0.13410259 -222.31782 0 156500 -222.31782 -222.31782 0.0090447785 0.0080598644 0.0068554868 0.012218984 -222.31782 0 156600 -222.31782 -222.31782 6.2105552e-07 6.0297575e-07 2.9422527e-07 9.6596552e-07 -222.31782 0 156699 -222.31782 -222.31782 1.0822949e-09 1.6703582e-09 2.7035604e-09 -1.1270339e-09 -222.31782 0 Loop time of 9.12542 on 1 procs for 883 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.316538556 -222.317815926 -222.317815926 Force two-norm initial, final = 0.686815 1.09204e-11 Force max component initial, final = 0.461465 5.96197e-12 Final line search alpha, max atom move = 1 5.96197e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6952 | 7.6952 | 7.6952 | 0.0 | 84.33 Neigh | 0.47781 | 0.47781 | 0.47781 | 0.0 | 5.24 Comm | 0.25882 | 0.25882 | 0.25882 | 0.0 | 2.84 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.022154 | 0.022154 | 0.022154 | 0.0 | 0.24 Other | | 0.6711 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 118 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 : 156699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156699 -222.26965 -222.26965 55.551708 -153.99897 114.28287 206.37122 -222.26965 0 156700 -222.26978 -222.26978 -48.747311 -67.233393 -16.897615 -62.110926 -222.26978 0 156800 -222.27081 -222.27081 -1.1732271 -1.4803211 -0.6223283 -1.417032 -222.27081 0 156900 -222.27083 -222.27083 0.7933213 0.47737115 0.6775017 1.2250911 -222.27083 0 157000 -222.27083 -222.27083 -0.44270894 -0.45608848 -0.56546452 -0.30657381 -222.27083 0 157100 -222.27083 -222.27083 0.157542 0.03935252 0.20241879 0.23085471 -222.27083 0 157200 -222.27083 -222.27083 -0.013757967 -0.0078296215 -0.001499216 -0.031945065 -222.27083 0 157300 -222.27083 -222.27083 8.9165486e-07 -0.00071248391 0.00021721258 0.00049794629 -222.27083 0 157400 -222.27083 -222.27083 1.6624425e-05 3.5051263e-05 3.2136666e-05 -1.7314655e-05 -222.27083 0 157500 -222.27083 -222.27083 1.0697418e-09 7.4715084e-10 5.254562e-09 -2.7924876e-09 -222.27083 0 157580 -222.27083 -222.27083 2.5554576e-09 8.9855925e-09 -9.4540016e-09 8.134782e-09 -222.27083 0 Loop time of 9.11141 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.269651688 -222.270831217 -222.270831217 Force two-norm initial, final = 0.629792 3.49536e-11 Force max component initial, final = 0.455211 2.08532e-11 Final line search alpha, max atom move = 1 2.08532e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6058 | 7.6058 | 7.6058 | 0.0 | 83.48 Neigh | 0.42744 | 0.42744 | 0.42744 | 0.0 | 4.69 Comm | 0.29065 | 0.29065 | 0.29065 | 0.0 | 3.19 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.02 Other | | 0.7856 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157580 -222.22799 -222.22799 57.474365 -130.8987 114.6156 188.70619 -222.22799 0 157600 -222.22885 -222.22885 -8.7828752 -4.179064 -14.147844 -8.0217175 -222.22885 0 157700 -222.22895 -222.22895 -5.976991 -8.1549525 -4.1581818 -5.6178386 -222.22895 0 157800 -222.22896 -222.22896 -0.0080418172 -0.0070835976 -0.039074712 0.022032858 -222.22896 0 157900 -222.22896 -222.22896 0.00039088163 0.0093276937 -0.054521149 0.0463661 -222.22896 0 158000 -222.22896 -222.22896 -0.0004115056 -0.00085412964 -0.00087841037 0.00049802321 -222.22896 0 158100 -222.22896 -222.22896 -2.5470674e-07 8.3862245e-08 1.6493476e-06 -2.49733e-06 -222.22896 0 158126 -222.22896 -222.22896 2.4783135e-07 2.9452335e-07 3.4572073e-07 1.0324997e-07 -222.22896 0 Loop time of 5.57778 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.22799187 -222.228955298 -222.228955298 Force two-norm initial, final = 0.573755 1.51794e-09 Force max component initial, final = 0.416303 7.62689e-10 Final line search alpha, max atom move = 1 7.62689e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7988 | 4.7988 | 4.7988 | 0.0 | 86.03 Neigh | 0.2946 | 0.2946 | 0.2946 | 0.0 | 5.28 Comm | 0.10459 | 0.10459 | 0.10459 | 0.0 | 1.88 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.02 Other | | 0.3786 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 158126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158126 -222.19573 -222.19573 68.547418 -71.947017 102.52431 175.06496 -222.19573 0 158200 -222.19642 -222.19642 -14.909657 -15.548814 -9.1033418 -20.076814 -222.19642 0 158300 -222.19645 -222.19645 0.91482033 -1.9041302 1.0873233 3.5612679 -222.19645 0 158400 -222.19645 -222.19645 0.10498218 -0.018132361 0.20817032 0.12490857 -222.19645 0 158500 -222.19645 -222.19645 0.0032196799 0.0055663875 0.0077074416 -0.0036147893 -222.19645 0 158600 -222.19645 -222.19645 -0.00075242075 -0.0011498393 -0.00072174391 -0.00038567903 -222.19645 0 158700 -222.19645 -222.19645 1.2936966e-07 -2.2207128e-07 3.8396927e-07 2.26211e-07 -222.19645 0 158800 -222.19645 -222.19645 -2.5570769e-09 2.4317191e-10 -5.7928094e-09 -2.1215933e-09 -222.19645 0 158900 -222.19645 -222.19645 -1.0847164e-09 -4.1029389e-10 -1.5322146e-09 -1.3116408e-09 -222.19645 0 158924 -222.19645 -222.19645 -1.2415153e-10 -6.7446493e-10 1.4958439e-11 2.870519e-10 -222.19645 0 Loop time of 8.13531 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.195725259 -222.196447172 -222.196447172 Force two-norm initial, final = 0.481192 2.38274e-12 Force max component initial, final = 0.386265 1.48858e-12 Final line search alpha, max atom move = 1 1.48858e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8687 | 6.8687 | 6.8687 | 0.0 | 84.43 Neigh | 0.28626 | 0.28626 | 0.28626 | 0.0 | 3.52 Comm | 0.31423 | 0.31423 | 0.31423 | 0.0 | 3.86 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.021896 | 0.021896 | 0.021896 | 0.0 | 0.27 Other | | 0.644 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 158924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158924 -222.17636 -222.17636 41.186111 -37.281332 55.387791 105.45187 -222.17636 0 159000 -222.17665 -222.17665 -0.44573529 -2.0273047 -4.6043954 5.2944942 -222.17665 0 159100 -222.17665 -222.17665 -0.85429096 -1.2282305 -0.77615118 -0.55849124 -222.17665 0 159200 -222.17666 -222.17666 -0.73077311 -0.59724952 -0.62987087 -0.96519894 -222.17666 0 159300 -222.17666 -222.17666 -0.028745949 -0.043850275 -0.037382532 -0.00500504 -222.17666 0 159373 -222.17666 -222.17666 -0.00048672988 -0.001128182 -0.00087667182 0.0005446642 -222.17666 0 Loop time of 4.61695 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.176355992 -222.176655286 -222.176655286 Force two-norm initial, final = 0.279978 3.52899e-06 Force max component initial, final = 0.23271 2.49006e-06 Final line search alpha, max atom move = 1 2.49006e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9572 | 3.9572 | 3.9572 | 0.0 | 85.71 Neigh | 0.16307 | 0.16307 | 0.16307 | 0.0 | 3.53 Comm | 0.080167 | 0.080167 | 0.080167 | 0.0 | 1.74 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.01719 | 0.01719 | 0.01719 | 0.0 | 0.37 Other | | 0.3991 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 159373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159373 -222.1699 -222.1699 6.8746188 -23.398412 14.880608 29.14166 -222.1699 0 159400 -222.16993 -222.16993 3.190655 5.93393 6.9440648 -3.3060298 -222.16993 0 159500 -222.16993 -222.16993 0.024983528 0.029308078 -0.030360219 0.076002725 -222.16993 0 159600 -222.16993 -222.16993 -0.0076854383 -0.0091461372 0.0083217915 -0.022231969 -222.16993 0 159700 -222.16993 -222.16993 0.011134677 0.014508193 0.0092223159 0.0096735213 -222.16993 0 159742 -222.16993 -222.16993 -3.3787397e-05 -0.00031766748 -0.00043350737 0.00064981265 -222.16993 0 Loop time of 3.67375 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.169896302 -222.169930543 -222.169930543 Force two-norm initial, final = 0.0906745 1.91968e-06 Force max component initial, final = 0.064316 1.43413e-06 Final line search alpha, max atom move = 1 1.43413e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0281 | 3.0281 | 3.0281 | 0.0 | 82.43 Neigh | 0.089673 | 0.089673 | 0.089673 | 0.0 | 2.44 Comm | 0.13682 | 0.13682 | 0.13682 | 0.0 | 3.72 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.00 Modify | 0.021122 | 0.021122 | 0.021122 | 0.0 | 0.57 Other | | 0.3979 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 159742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159742 -222.1761 -222.1761 -6.2846492 15.715854 -10.681668 -23.888134 -222.1761 0 159800 -222.17612 -222.17612 0.019848714 0.11270186 0.00073016048 -0.05388588 -222.17612 0 159900 -222.17612 -222.17612 -0.40524682 -0.16094616 -1.1257639 0.070969573 -222.17612 0 160000 -222.17612 -222.17612 -0.19839251 -0.18729992 -0.42379416 0.015916554 -222.17612 0 160100 -222.17612 -222.17612 -0.093688994 -0.032224173 -0.24361284 -0.0052299691 -222.17612 0 160200 -222.17612 -222.17612 0.0027972411 -0.024686916 0.040615376 -0.0075367369 -222.17612 0 160300 -222.17612 -222.17612 0.0020796556 0.0011558574 0.0033985176 0.0016845918 -222.17612 0 160400 -222.17612 -222.17612 3.8569133e-05 -6.2638793e-05 0.00022334681 -4.5000621e-05 -222.17612 0 160500 -222.17612 -222.17612 -3.874131e-08 -2.4364033e-07 -4.5640513e-08 1.7305692e-07 -222.17612 0 160566 -222.17612 -222.17612 -9.2897085e-10 6.9007908e-10 4.9301908e-10 -3.9700107e-09 -222.17612 0 Loop time of 8.08194 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.176098939 -222.176120724 -222.176120724 Force two-norm initial, final = 0.0688203 1.159e-11 Force max component initial, final = 0.0527224 8.76212e-12 Final line search alpha, max atom move = 1 8.76212e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1657 | 7.1657 | 7.1657 | 0.0 | 88.66 Neigh | 0.041999 | 0.041999 | 0.041999 | 0.0 | 0.52 Comm | 0.16884 | 0.16884 | 0.16884 | 0.0 | 2.09 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.042242 | 0.042242 | 0.042242 | 0.0 | 0.52 Other | | 0.6629 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 160566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160566 -222.19479 -222.19479 -25.888429 43.490949 -43.563774 -77.592463 -222.19479 0 160600 -222.19496 -222.19496 8.3688949 13.969886 13.521481 -2.3846821 -222.19496 0 160700 -222.19497 -222.19497 -0.59847391 -1.826639 1.861842 -1.8306247 -222.19497 0 160800 -222.19497 -222.19497 -0.084808827 -0.073459532 -0.025764933 -0.15520202 -222.19497 0 160900 -222.19497 -222.19497 0.00093048554 -0.00025743625 0.012135334 -0.0090864409 -222.19497 0 161000 -222.19497 -222.19497 -1.0101842e-05 -2.3320884e-05 -1.1816855e-05 4.8322126e-06 -222.19497 0 161035 -222.19497 -222.19497 9.3675456e-05 8.55e-05 9.509343e-05 0.00010043294 -222.19497 0 Loop time of 4.75159 on 1 procs for 469 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.194785268 -222.194969636 -222.194969636 Force two-norm initial, final = 0.222448 4.50514e-07 Force max component initial, final = 0.171248 2.21661e-07 Final line search alpha, max atom move = 1 2.21661e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0843 | 4.0843 | 4.0843 | 0.0 | 85.96 Neigh | 0.22456 | 0.22456 | 0.22456 | 0.0 | 4.73 Comm | 0.16196 | 0.16196 | 0.16196 | 0.0 | 3.41 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.02 Other | | 0.2798 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 46 Dangerous builds = 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 : 161035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161035 -222.22536 -222.22536 -37.908415 78.725377 -69.326907 -123.12371 -222.22536 0 161100 -222.2258 -222.2258 -2.4523445 -1.7081293 -2.3762961 -3.2726079 -222.2258 0 161200 -222.22582 -222.22582 0.04751325 0.025348593 0.20067055 -0.083479394 -222.22582 0 161300 -222.22582 -222.22582 -0.010114289 0.012531267 0.0084345252 -0.051308658 -222.22582 0 161400 -222.22582 -222.22582 0.0056753777 0.041181794 0.028307299 -0.052462959 -222.22582 0 161440 -222.22582 -222.22582 -0.0089255615 -0.010496738 -0.014096916 -0.0021830302 -222.22582 0 Loop time of 4.20785 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.225357993 -222.225818396 -222.225818396 Force two-norm initial, final = 0.362824 4.79461e-05 Force max component initial, final = 0.271718 3.11096e-05 Final line search alpha, max atom move = 1 3.11096e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4749 | 3.4749 | 3.4749 | 0.0 | 82.58 Neigh | 0.29908 | 0.29908 | 0.29908 | 0.0 | 7.11 Comm | 0.078794 | 0.078794 | 0.078794 | 0.0 | 1.87 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.00 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.02 Other | | 0.3542 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 161440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161440 -222.26502 -222.26502 -39.785292 121.86529 -85.551192 -155.66998 -222.26502 0 161500 -222.26576 -222.26576 8.4123879 7.7162975 15.326874 2.1939926 -222.26576 0 161600 -222.26578 -222.26578 -0.32568589 -0.52912618 -0.20495583 -0.24297566 -222.26578 0 161700 -222.26578 -222.26578 0.25424239 0.4436791 0.37771528 -0.058667208 -222.26578 0 161800 -222.26578 -222.26578 0.0087353173 0.0074033665 0.0094977975 0.0093047879 -222.26578 0 161900 -222.26578 -222.26578 -0.0030055164 -0.021066685 -0.0011410687 0.013191204 -222.26578 0 162000 -222.26578 -222.26578 -3.1089479e-05 -3.7006242e-05 -2.4389604e-05 -3.1872591e-05 -222.26578 0 162100 -222.26578 -222.26578 -1.1292753e-06 -1.7536527e-05 7.1341824e-06 7.0145186e-06 -222.26578 0 162152 -222.26578 -222.26578 8.4229542e-09 -1.2898498e-06 3.3637077e-07 9.7874786e-07 -222.26578 0 Loop time of 7.23247 on 1 procs for 712 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.265019 -222.26577668 -222.26577668 Force two-norm initial, final = 0.482485 3.68733e-09 Force max component initial, final = 0.343509 2.84541e-09 Final line search alpha, max atom move = 1 2.84541e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.362 | 6.362 | 6.362 | 0.0 | 87.96 Neigh | 0.17293 | 0.17293 | 0.17293 | 0.0 | 2.39 Comm | 0.19179 | 0.19179 | 0.19179 | 0.0 | 2.65 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0014477 | 0.0014477 | 0.0014477 | 0.0 | 0.02 Other | | 0.504 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 53 Dangerous builds = 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 : 162152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162152 -222.31 -222.31 -37.567397 154.24437 -93.349498 -173.59707 -222.31 0 162200 -222.31092 -222.31092 -7.6466071 -13.382423 3.4302247 -12.987623 -222.31092 0 162300 -222.31099 -222.31099 -0.96287595 -1.7045066 -0.28267276 -0.9014485 -222.31099 0 162400 -222.31099 -222.31099 -0.026948308 -0.18545065 0.24626751 -0.14166178 -222.31099 0 162500 -222.31099 -222.31099 0.040861664 -0.11535226 0.15633266 0.08160459 -222.31099 0 162600 -222.31099 -222.31099 -0.0010362794 -0.0064420821 -0.0039863101 0.0073195541 -222.31099 0 162700 -222.31099 -222.31099 -0.0013631678 -0.0018933017 -0.00050575039 -0.0016904514 -222.31099 0 162800 -222.31099 -222.31099 -3.5275465e-06 4.835105e-07 -7.4662431e-06 -3.5999069e-06 -222.31099 0 162900 -222.31099 -222.31099 1.3946577e-08 5.4467366e-09 2.28723e-08 1.3520694e-08 -222.31099 0 162928 -222.31099 -222.31099 -4.7680933e-10 -7.4470778e-10 -5.9084904e-10 -9.4871177e-11 -222.31099 0 Loop time of 7.95904 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.310003987 -222.310993073 -222.310993073 Force two-norm initial, final = 0.559984 3.29459e-12 Force max component initial, final = 0.383028 1.64254e-12 Final line search alpha, max atom move = 1 1.64254e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9965 | 6.9965 | 6.9965 | 0.0 | 87.91 Neigh | 0.36329 | 0.36329 | 0.36329 | 0.0 | 4.56 Comm | 0.066148 | 0.066148 | 0.066148 | 0.0 | 0.83 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0015342 | 0.0015342 | 0.0015342 | 0.0 | 0.02 Other | | 0.5313 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 106 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162928 -222.35622 -222.35622 -31.40556 196.78437 -132.8441 -158.15696 -222.35622 0 163000 -222.3572 -222.3572 -3.4618458 10.11148 -13.043431 -7.453587 -222.3572 0 163100 -222.35722 -222.35722 -0.18104518 -1.5046279 1.9909816 -1.0294892 -222.35722 0 163200 -222.35722 -222.35722 0.060380933 -0.13360222 0.33846944 -0.023724418 -222.35722 0 163300 -222.35722 -222.35722 -0.079931239 -0.19380057 -0.20380854 0.15781539 -222.35722 0 163400 -222.35722 -222.35722 -0.0091435611 0.0049329654 -0.015635826 -0.016727823 -222.35722 0 163500 -222.35722 -222.35722 0.012540443 0.017584941 0.006143878 0.013892511 -222.35722 0 163569 -222.35722 -222.35722 0.0088895275 0.0071341309 0.016827036 0.0027074151 -222.35722 0 Loop time of 6.49056 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.356221565 -222.357217638 -222.357217638 Force two-norm initial, final = 0.63629 4.32011e-05 Force max component initial, final = 0.434138 3.71281e-05 Final line search alpha, max atom move = 1 3.71281e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6388 | 5.6388 | 5.6388 | 0.0 | 86.88 Neigh | 0.2676 | 0.2676 | 0.2676 | 0.0 | 4.12 Comm | 0.1242 | 0.1242 | 0.1242 | 0.0 | 1.91 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.02 Other | | 0.4584 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 163569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163569 -222.39812 -222.39812 -33.894324 193.78949 -155.03297 -140.4395 -222.39812 0 163600 -222.39888 -222.39888 -2.8526318 -10.513655 8.9177172 -6.9619576 -222.39888 0 163700 -222.39895 -222.39895 -1.419954 -1.1811654 -1.81562 -1.2630767 -222.39895 0 163800 -222.39895 -222.39895 0.10181382 -0.30805711 -0.24683256 0.86033114 -222.39895 0 163900 -222.39895 -222.39895 0.40509862 0.38141196 0.078946594 0.7549373 -222.39895 0 164000 -222.39895 -222.39895 0.0079178487 0.030437086 0.023874622 -0.030558162 -222.39895 0 164100 -222.39895 -222.39895 -0.0014698313 -0.0018924276 -0.00078523614 -0.0017318301 -222.39895 0 164200 -222.39895 -222.39895 -4.995977e-05 5.9476431e-05 -0.00030130675 9.1951006e-05 -222.39895 0 164300 -222.39895 -222.39895 -8.1465642e-08 -1.3459931e-06 -1.1404465e-05 1.2506061e-05 -222.39895 0 164400 -222.39895 -222.39895 4.0162876e-09 -2.3070192e-08 1.5699525e-08 1.941953e-08 -222.39895 0 164412 -222.39895 -222.39895 1.551236e-09 -2.9714583e-08 2.8557295e-08 5.8109963e-09 -222.39895 0 Loop time of 8.53283 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.398123387 -222.398946879 -222.398946879 Force two-norm initial, final = 0.634649 9.21392e-11 Force max component initial, final = 0.427488 6.55202e-11 Final line search alpha, max atom move = 1 6.55202e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5835 | 7.5835 | 7.5835 | 0.0 | 88.87 Neigh | 0.17814 | 0.17814 | 0.17814 | 0.0 | 2.09 Comm | 0.17616 | 0.17616 | 0.17616 | 0.0 | 2.06 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0016632 | 0.0016632 | 0.0016632 | 0.0 | 0.02 Other | | 0.593 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 56 Dangerous builds = 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 : 164412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164412 -222.42772 -222.42772 -28.493056 181.38661 -156.20549 -110.66029 -222.42772 0 164500 -222.42826 -222.42826 2.3672008 -5.7254525 -0.76586596 13.592921 -222.42826 0 164600 -222.42829 -222.42829 -0.37183605 -0.060135585 0.2952902 -1.3506628 -222.42829 0 164700 -222.42829 -222.42829 -0.10738314 0.1919629 -0.52335984 0.0092475075 -222.42829 0 164800 -222.42829 -222.42829 -0.020854044 -0.21850716 0.095924504 0.060020528 -222.42829 0 164900 -222.42829 -222.42829 -0.0046806043 -0.021171382 -0.0027387256 0.0098682948 -222.42829 0 165000 -222.42829 -222.42829 0.00098611177 0.0020853098 -0.0018369796 0.0027100052 -222.42829 0 165100 -222.42829 -222.42829 0.00052248595 0.0010090976 -0.00024921921 0.00080757942 -222.42829 0 165200 -222.42829 -222.42829 1.7888529e-08 1.8093005e-08 1.8472144e-08 1.7100438e-08 -222.42829 0 165293 -222.42829 -222.42829 -2.0372048e-08 -2.8308181e-08 -1.2283431e-08 -2.0524533e-08 -222.42829 0 Loop time of 9.11068 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.427719223 -222.428292578 -222.428292578 Force two-norm initial, final = 0.584831 8.19644e-11 Force max component initial, final = 0.400094 6.24132e-11 Final line search alpha, max atom move = 1 6.24132e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7139 | 7.7139 | 7.7139 | 0.0 | 84.67 Neigh | 0.49034 | 0.49034 | 0.49034 | 0.0 | 5.38 Comm | 0.22973 | 0.22973 | 0.22973 | 0.0 | 2.52 Output | 0.020635 | 0.020635 | 0.020635 | 0.0 | 0.23 Modify | 0.017927 | 0.017927 | 0.017927 | 0.0 | 0.20 Other | | 0.6381 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 125 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 : 165293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165293 -222.43702 -222.43702 -8.3830327 170.46359 -161.17403 -34.438664 -222.43702 0 165300 -222.43719 -222.43719 6.3182163 12.785807 0.83350071 5.3353407 -222.43719 0 165400 -222.43724 -222.43724 0.2184183 -1.5168086 0.48610349 1.68596 -222.43724 0 165500 -222.43724 -222.43724 0.083202854 -0.59345102 1.8147036 -0.971644 -222.43724 0 165600 -222.43725 -222.43725 0.68715601 0.93243507 -0.059740976 1.1887739 -222.43725 0 165700 -222.43725 -222.43725 -0.12480778 -0.20628606 -0.053887159 -0.11425012 -222.43725 0 165800 -222.43725 -222.43725 -0.068534675 0.020990367 -0.16416441 -0.06242998 -222.43725 0 165900 -222.43725 -222.43725 0.046735103 -0.0054756161 -0.032312434 0.17799336 -222.43725 0 166000 -222.43725 -222.43725 0.014480728 -0.013390821 -0.14826501 0.20509802 -222.43725 0 166085 -222.43725 -222.43725 -0.0015769277 -0.00080189799 -0.00078273839 -0.0031461467 -222.43725 0 Loop time of 8.03221 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 = -222.437024675 -222.437247151 -222.437247151 Force two-norm initial, final = 0.523661 2.32747e-05 Force max component initial, final = 0.375961 6.93905e-06 Final line search alpha, max atom move = 1 6.93905e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1077 | 7.1077 | 7.1077 | 0.0 | 88.49 Neigh | 0.27826 | 0.27826 | 0.27826 | 0.0 | 3.46 Comm | 0.10593 | 0.10593 | 0.10593 | 0.0 | 1.32 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.021964 | 0.021964 | 0.021964 | 0.0 | 0.27 Other | | 0.5181 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 74 Dangerous builds = 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 : 166085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166085 -222.41964 -222.41964 17.672605 129.57703 -142.60447 66.045253 -222.41964 0 166100 -222.41982 -222.41982 0.28192725 -4.9959462 25.974881 -20.133154 -222.41982 0 166200 -222.41985 -222.41985 -0.60092608 0.10514436 -2.2375454 0.32962287 -222.41985 0 166300 -222.41985 -222.41985 0.027918802 0.034738606 0.020054904 0.028962895 -222.41985 0 166400 -222.41985 -222.41985 0.0097478118 0.010448277 0.02300585 -0.0042106921 -222.41985 0 166500 -222.41985 -222.41985 0.00075402506 -0.0022098712 0.011483524 -0.0070115773 -222.41985 0 166600 -222.41985 -222.41985 7.1376817e-05 -0.00093455479 0.00019787591 0.00095080933 -222.41985 0 166639 -222.41985 -222.41985 -0.0038907406 -0.0070055463 0.00034814033 -0.0050148158 -222.41985 0 Loop time of 5.58346 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 = -222.419636534 -222.419851077 -222.419851077 Force two-norm initial, final = 0.45086 1.90909e-05 Force max component initial, final = 0.314511 1.54478e-05 Final line search alpha, max atom move = 1 1.54478e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9376 | 4.9376 | 4.9376 | 0.0 | 88.43 Neigh | 0.18145 | 0.18145 | 0.18145 | 0.0 | 3.25 Comm | 0.14048 | 0.14048 | 0.14048 | 0.0 | 2.52 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.02 Other | | 0.3226 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 166639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166639 -222.37222 -222.37222 40.325031 101.08164 -144.65889 164.55235 -222.37222 0 166700 -222.37322 -222.37322 -0.4265742 -3.9579885 9.9023371 -7.2240712 -222.37322 0 166800 -222.37325 -222.37325 -0.6478324 -2.6139644 -0.25029068 0.9207579 -222.37325 0 166900 -222.37325 -222.37325 -1.5950807 -2.1661483 0.19309007 -2.8121838 -222.37325 0 167000 -222.37325 -222.37325 -0.0097707 0.042036483 0.24622431 -0.3175729 -222.37325 0 167100 -222.37325 -222.37325 -0.041602427 -0.17835257 0.045267155 0.0082781313 -222.37325 0 167200 -222.37325 -222.37325 -0.045279694 -0.070210202 -0.0043536004 -0.061275279 -222.37325 0 167300 -222.37325 -222.37325 -0.037491473 -0.027502038 -0.023934101 -0.06103828 -222.37325 0 167398 -222.37325 -222.37325 1.3130153e-05 7.533862e-05 1.0406337e-05 -4.6354499e-05 -222.37325 0 Loop time of 7.72204 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 = -222.372221542 -222.37325311 -222.37325311 Force two-norm initial, final = 0.541575 8.92852e-07 Force max component initial, final = 0.362932 2.26526e-07 Final line search alpha, max atom move = 1 2.26526e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.785 | 6.785 | 6.785 | 0.0 | 87.87 Neigh | 0.23983 | 0.23983 | 0.23983 | 0.0 | 3.11 Comm | 0.1817 | 0.1817 | 0.1817 | 0.0 | 2.35 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0015447 | 0.0015447 | 0.0015447 | 0.0 | 0.02 Other | | 0.5137 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167398 -222.29673 -222.29673 75.486082 52.805938 -126.51575 300.16806 -222.29673 0 167400 -222.29692 -222.29692 22.946002 21.876261 54.442163 -7.4804186 -222.29692 0 167500 -222.29941 -222.29941 3.7629976 10.648866 4.1943672 -3.5542409 -222.29941 0 167600 -222.29944 -222.29944 0.047574992 -0.086037457 0.62485738 -0.39609495 -222.29944 0 167700 -222.29944 -222.29944 -0.31417952 -0.91753091 -0.18037526 0.15536763 -222.29944 0 167800 -222.29944 -222.29944 -0.2451925 0.018658212 -0.21079941 -0.54343631 -222.29944 0 167900 -222.29944 -222.29944 -0.02298358 0.046280423 -0.013116567 -0.1021146 -222.29944 0 168000 -222.29944 -222.29944 -0.01922825 -0.015250033 -0.010128801 -0.032305915 -222.29944 0 168055 -222.29944 -222.29944 0.0033314361 -0.00081685816 0.0039181045 0.006893062 -222.29944 0 Loop time of 6.79252 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 = -222.296725824 -222.299440074 -222.299440074 Force two-norm initial, final = 0.745916 1.79785e-05 Force max component initial, final = 0.662106 1.52025e-05 Final line search alpha, max atom move = 1 1.52025e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8587 | 5.8587 | 5.8587 | 0.0 | 86.25 Neigh | 0.3651 | 0.3651 | 0.3651 | 0.0 | 5.38 Comm | 0.14659 | 0.14659 | 0.14659 | 0.0 | 2.16 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 0.02 Other | | 0.4206 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 88 Dangerous builds = 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 : 168055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168055 -222.19824 -222.19824 100.14849 1.3277587 -106.47518 405.59289 -222.19824 0 168100 -222.20267 -222.20267 3.7592746 3.93146 3.4473086 3.8990552 -222.20267 0 168200 -222.20288 -222.20288 -0.12879566 -0.20134273 -0.12645601 -0.058588228 -222.20288 0 168300 -222.20288 -222.20288 0.10747045 -0.038413535 0.03742248 0.32340241 -222.20288 0 168400 -222.20288 -222.20288 -0.0061944308 0.039713088 -0.020532831 -0.03776355 -222.20288 0 168500 -222.20288 -222.20288 0.019217961 0.0058683413 0.015288033 0.036497508 -222.20288 0 168565 -222.20288 -222.20288 0.0022371237 0.0015448152 0.00055429774 0.0046122583 -222.20288 0 Loop time of 5.3658 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.198241815 -222.202878657 -222.202878657 Force two-norm initial, final = 0.950254 1.09838e-05 Force max component initial, final = 0.89483 1.01738e-05 Final line search alpha, max atom move = 1 1.01738e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7455 | 4.7455 | 4.7455 | 0.0 | 88.44 Neigh | 0.26568 | 0.26568 | 0.26568 | 0.0 | 4.95 Comm | 0.1009 | 0.1009 | 0.1009 | 0.0 | 1.88 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.02 Other | | 0.2526 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 168565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168565 -222.0827 -222.0827 120.26634 -40.860341 -85.246022 486.90539 -222.0827 0 168600 -222.08865 -222.08865 -3.9619046 5.4409488 -4.0521261 -13.274536 -222.08865 0 168700 -222.0891 -222.0891 -0.009855106 3.0599873 -1.9620656 -1.1274869 -222.0891 0 168800 -222.08911 -222.08911 -0.028570574 -0.35256189 0.26322808 0.0036220896 -222.08911 0 168900 -222.08911 -222.08911 -0.090803438 -0.11791293 -0.39221678 0.23771939 -222.08911 0 169000 -222.08911 -222.08911 0.069395147 0.1112072 0.08599582 0.010982417 -222.08911 0 169100 -222.08911 -222.08911 0.031185251 0.087064881 -0.045084057 0.051574929 -222.08911 0 169200 -222.08911 -222.08911 0.037964562 -0.0092455802 0.01629806 0.10684121 -222.08911 0 169300 -222.08911 -222.08911 -0.0017531811 0.030785454 -0.023531184 -0.012513813 -222.08911 0 169400 -222.08911 -222.08911 0.001424804 0.0043806851 -0.00022712108 0.00012084786 -222.08911 0 169500 -222.08911 -222.08911 4.3126596e-05 0.00016656497 -4.1428079e-05 4.2429002e-06 -222.08911 0 169600 -222.08911 -222.08911 1.3293583e-06 6.3821729e-06 -1.9201561e-06 -4.7394201e-07 -222.08911 0 169610 -222.08911 -222.08911 5.2822709e-06 4.6722688e-06 7.4760689e-06 3.6984749e-06 -222.08911 0 Loop time of 10.6562 on 1 procs for 1045 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.082704761 -222.08910779 -222.08910779 Force two-norm initial, final = 1.12432 2.12399e-08 Force max component initial, final = 1.07449 1.65041e-08 Final line search alpha, max atom move = 1 1.65041e-08 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2812 | 9.2812 | 9.2812 | 0.0 | 87.10 Neigh | 0.32052 | 0.32052 | 0.32052 | 0.0 | 3.01 Comm | 0.43035 | 0.43035 | 0.43035 | 0.0 | 4.04 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0020728 | 0.0020728 | 0.0020728 | 0.0 | 0.02 Other | | 0.6218 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 96 Dangerous builds = 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 : 169610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169610 -221.95858 -221.95858 132.27736 -74.809798 -65.054274 536.69616 -221.95858 0 169700 -221.96599 -221.96599 -2.0201337 -8.9556141 -0.45231351 3.3475265 -221.96599 0 169800 -221.96607 -221.96607 -1.9348514 -2.2273226 0.69846766 -4.2756993 -221.96607 0 169900 -221.96608 -221.96608 -0.070764642 -0.15117377 0.15822327 -0.21934342 -221.96608 0 170000 -221.96608 -221.96608 -0.060598505 -0.0510096 -0.23649097 0.10570506 -221.96608 0 170100 -221.96608 -221.96608 -0.018385958 0.029051815 -0.0010785699 -0.083131118 -221.96608 0 170200 -221.96608 -221.96608 0.012456372 0.0013502273 -0.013931596 0.049950485 -221.96608 0 170300 -221.96608 -221.96608 0.004761788 -0.011205049 0.031143928 -0.0056535149 -221.96608 0 170400 -221.96608 -221.96608 0.00024761946 0.0002350609 0.00034405955 0.00016373794 -221.96608 0 170500 -221.96608 -221.96608 8.951372e-09 -1.6018334e-08 4.9459224e-08 -6.5867732e-09 -221.96608 0 170567 -221.96608 -221.96608 1.4514808e-09 -1.3653969e-09 1.7723866e-09 3.9474528e-09 -221.96608 0 Loop time of 9.95383 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.958584592 -221.966080655 -221.966080655 Force two-norm initial, final = 1.23676 1.38929e-11 Force max component initial, final = 1.18474 8.71226e-12 Final line search alpha, max atom move = 1 8.71226e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4342 | 8.4342 | 8.4342 | 0.0 | 84.73 Neigh | 0.58295 | 0.58295 | 0.58295 | 0.0 | 5.86 Comm | 0.29555 | 0.29555 | 0.29555 | 0.0 | 2.97 Output | 0.020683 | 0.020683 | 0.020683 | 0.0 | 0.21 Modify | 0.018133 | 0.018133 | 0.018133 | 0.0 | 0.18 Other | | 0.6023 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 155 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 : 170567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170567 -221.83343 -221.83343 136.262 -97.979796 -47.787304 554.55311 -221.83343 0 170600 -221.84066 -221.84066 -19.941337 -54.915971 19.939395 -24.847435 -221.84066 0 170700 -221.84116 -221.84116 -7.3221843 -1.0706006 -9.0937647 -11.802188 -221.84116 0 170800 -221.84119 -221.84119 -0.35377188 -0.36735842 -0.64279239 -0.051164847 -221.84119 0 170900 -221.84119 -221.84119 -0.63980308 -0.85739369 -0.54607309 -0.51594246 -221.84119 0 171000 -221.84119 -221.84119 -0.050257658 0.011143316 -0.049330512 -0.11258578 -221.84119 0 171100 -221.84119 -221.84119 -0.034229869 -0.033125673 -0.033714536 -0.035849399 -221.84119 0 171200 -221.84119 -221.84119 0.0013394583 0.0021671565 0.0020183235 -0.00016710527 -221.84119 0 171300 -221.84119 -221.84119 -3.7617906e-06 -2.0229837e-05 -2.4439846e-05 3.3384311e-05 -221.84119 0 171400 -221.84119 -221.84119 1.2648967e-09 -9.5621294e-10 7.1807507e-10 4.0328279e-09 -221.84119 0 171477 -221.84119 -221.84119 -5.131229e-10 -1.4452691e-09 -1.4530819e-09 1.3589823e-09 -221.84119 0 Loop time of 9.44008 on 1 procs for 910 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.833433537 -221.841187494 -221.841187494 Force two-norm initial, final = 1.28012 6.19837e-12 Force max component initial, final = 1.2246 3.20991e-12 Final line search alpha, max atom move = 1 3.20991e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0441 | 8.0441 | 8.0441 | 0.0 | 85.21 Neigh | 0.41447 | 0.41447 | 0.41447 | 0.0 | 4.39 Comm | 0.23138 | 0.23138 | 0.23138 | 0.0 | 2.45 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.022019 | 0.022019 | 0.022019 | 0.0 | 0.23 Other | | 0.7279 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 171477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171477 -221.71316 -221.71316 133.36975 -110.18972 -33.825634 544.1246 -221.71316 0 171500 -221.71965 -221.71965 23.994234 4.1520631 27.19419 40.636448 -221.71965 0 171600 -221.72043 -221.72043 4.5317162 2.9568771 1.6225633 9.0157084 -221.72043 0 171700 -221.72044 -221.72044 -0.045286764 -0.17821897 -0.58462742 0.62698609 -221.72044 0 171800 -221.72044 -221.72044 0.11221705 0.2041861 -0.082898992 0.21536403 -221.72044 0 171900 -221.72044 -221.72044 0.038215321 -0.70210056 0.62856064 0.18818588 -221.72044 0 172000 -221.72044 -221.72044 0.17522929 0.11089271 0.18599596 0.22879921 -221.72044 0 172100 -221.72044 -221.72044 0.023129739 0.014036948 0.027686209 0.027666061 -221.72044 0 172166 -221.72044 -221.72044 0.021873296 0.020475363 0.016114107 0.029030419 -221.72044 0 Loop time of 7.16968 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.713161795 -221.720436522 -221.720436522 Force two-norm initial, final = 1.25926 0.000106066 Force max component initial, final = 1.20203 6.41228e-05 Final line search alpha, max atom move = 1 6.41228e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1438 | 6.1438 | 6.1438 | 0.0 | 85.69 Neigh | 0.36543 | 0.36543 | 0.36543 | 0.0 | 5.10 Comm | 0.17305 | 0.17305 | 0.17305 | 0.0 | 2.41 Output | 0.016536 | 0.016536 | 0.016536 | 0.0 | 0.23 Modify | 0.021745 | 0.021745 | 0.021745 | 0.0 | 0.30 Other | | 0.4491 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 93 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172166 -221.60212 -221.60212 118.12561 -127.29201 -26.206562 507.87542 -221.60212 0 172200 -221.60783 -221.60783 -27.484629 -90.971509 34.067048 -25.549427 -221.60783 0 172300 -221.60833 -221.60833 -0.67517519 -2.241085 0.76082252 -0.54526303 -221.60833 0 172400 -221.60833 -221.60833 -0.20325772 -0.14759391 0.21282179 -0.67500102 -221.60833 0 172500 -221.60833 -221.60833 -0.17166197 -0.31900559 -0.036204016 -0.1597763 -221.60833 0 172600 -221.60833 -221.60833 -6.595567e-05 0.00096399218 0.0011204698 -0.002282329 -221.60833 0 172700 -221.60833 -221.60833 -0.00082830908 -8.5988107e-05 -0.0016617497 -0.00073718946 -221.60833 0 172800 -221.60833 -221.60833 4.4177922e-07 6.5064718e-07 4.3811835e-07 2.3657212e-07 -221.60833 0 172900 -221.60833 -221.60833 5.041531e-08 -7.7260612e-08 1.942086e-07 3.4297939e-08 -221.60833 0 173000 -221.60833 -221.60833 5.470512e-09 5.2390615e-09 6.4702256e-09 4.7022488e-09 -221.60833 0 173048 -221.60833 -221.60833 5.373661e-09 6.3024046e-09 5.2545431e-09 4.5640354e-09 -221.60833 0 Loop time of 9.04201 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 = -221.602117262 -221.608333908 -221.608333908 Force two-norm initial, final = 1.18608 2.82329e-11 Force max component initial, final = 1.12239 1.39358e-11 Final line search alpha, max atom move = 1 1.39358e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8608 | 7.8608 | 7.8608 | 0.0 | 86.94 Neigh | 0.27054 | 0.27054 | 0.27054 | 0.0 | 2.99 Comm | 0.17157 | 0.17157 | 0.17157 | 0.0 | 1.90 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.022114 | 0.022114 | 0.022114 | 0.0 | 0.24 Other | | 0.7167 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 173048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173048 -221.50374 -221.50374 104.91599 -123.75706 -18.676939 457.18196 -221.50374 0 173100 -221.50851 -221.50851 15.682396 33.872182 6.5506585 6.6243478 -221.50851 0 173200 -221.50869 -221.50869 1.3988446 2.5231655 0.67873687 0.99463146 -221.50869 0 173300 -221.5087 -221.5087 -0.11556547 0.98134317 -1.633572 0.30553238 -221.5087 0 173400 -221.5087 -221.5087 -0.15414393 -0.67501551 0.11974535 0.092838375 -221.5087 0 173500 -221.5087 -221.5087 -0.0066955943 0.1158412 -0.031448501 -0.10447948 -221.5087 0 173600 -221.5087 -221.5087 -0.10968552 -0.12440161 -0.019294306 -0.18536063 -221.5087 0 173658 -221.5087 -221.5087 0.0033414731 0.0040942783 0.005236407 0.00069373396 -221.5087 0 Loop time of 6.44267 on 1 procs for 610 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.50373932 -221.508698125 -221.508698125 Force two-norm initial, final = 1.07197 2.36799e-05 Force max component initial, final = 1.01072 1.15795e-05 Final line search alpha, max atom move = 1 1.15795e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3302 | 5.3302 | 5.3302 | 0.0 | 82.73 Neigh | 0.34601 | 0.34601 | 0.34601 | 0.0 | 5.37 Comm | 0.20351 | 0.20351 | 0.20351 | 0.0 | 3.16 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.00 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.02 Other | | 0.5616 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 173658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173658 -221.4194 -221.4194 96.586917 -98.361562 -9.7272364 397.84955 -221.4194 0 173700 -221.4229 -221.4229 -0.62138294 -1.2442561 -1.1998989 0.58000613 -221.4229 0 173800 -221.42311 -221.42311 0.37565798 -3.9599009 2.1301143 2.9567605 -221.42311 0 173900 -221.42311 -221.42311 -0.18690397 -0.20819811 -0.28460428 -0.067909523 -221.42311 0 174000 -221.42311 -221.42311 -0.07011079 -0.047687882 -0.21054184 0.047897346 -221.42311 0 174100 -221.42311 -221.42311 -0.019426857 -0.049648031 0.053226381 -0.061858921 -221.42311 0 174200 -221.42311 -221.42311 0.0030266306 -0.030572885 0.022474826 0.017177951 -221.42311 0 174300 -221.42311 -221.42311 0.0053483065 0.0663868 -0.011909444 -0.038432436 -221.42311 0 174400 -221.42311 -221.42311 -0.0013580651 -0.0078463428 0.0029797392 0.00079240822 -221.42311 0 174450 -221.42311 -221.42311 -0.00017144791 0.00018217556 -0.00031569154 -0.00038082775 -221.42311 0 Loop time of 8.05291 on 1 procs for 792 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.419399496 -221.423112851 -221.423112851 Force two-norm initial, final = 0.927181 1.24144e-06 Force max component initial, final = 0.879845 8.4215e-07 Final line search alpha, max atom move = 1 8.4215e-07 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0118 | 7.0118 | 7.0118 | 0.0 | 87.07 Neigh | 0.2237 | 0.2237 | 0.2237 | 0.0 | 2.78 Comm | 0.10991 | 0.10991 | 0.10991 | 0.0 | 1.36 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0015025 | 0.0015025 | 0.0015025 | 0.0 | 0.02 Other | | 0.7057 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 174450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174450 -221.35057 -221.35057 58.716942 -108.11661 -16.517265 300.7847 -221.35057 0 174500 -221.35278 -221.35278 -0.79865431 4.9010665 -3.6026807 -3.6943487 -221.35278 0 174600 -221.35285 -221.35285 -6.7908829 -1.1233193 -8.3100417 -10.939288 -221.35285 0 174700 -221.35286 -221.35286 -0.83204371 -0.26159566 -0.54328286 -1.6912526 -221.35286 0 174800 -221.35286 -221.35286 0.52249828 0.2575458 1.0839525 0.2259965 -221.35286 0 174900 -221.35286 -221.35286 0.093248376 0.13799971 0.040979567 0.10076585 -221.35286 0 175000 -221.35286 -221.35286 0.037286982 0.058314913 0.24268653 -0.1891405 -221.35286 0 175100 -221.35286 -221.35286 0.12672863 0.15492417 0.074544981 0.15071674 -221.35286 0 175200 -221.35286 -221.35286 -0.0010175088 0.0012425153 0.0035325895 -0.0078276312 -221.35286 0 175292 -221.35286 -221.35286 2.6319708e-05 1.4169207e-05 -1.033244e-05 7.5122358e-05 -221.35286 0 Loop time of 8.77465 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.350572917 -221.352860701 -221.352860701 Force two-norm initial, final = 0.724572 3.53121e-07 Force max component initial, final = 0.665391 1.66172e-07 Final line search alpha, max atom move = 1 1.66172e-07 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5456 | 7.5456 | 7.5456 | 0.0 | 85.99 Neigh | 0.43483 | 0.43483 | 0.43483 | 0.0 | 4.96 Comm | 0.20434 | 0.20434 | 0.20434 | 0.0 | 2.33 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.021918 | 0.021918 | 0.021918 | 0.0 | 0.25 Other | | 0.5677 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 134 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 : 175292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175292 -221.29833 -221.29833 39.405843 -91.061521 -14.649566 223.92861 -221.29833 0 175300 -221.29925 -221.29925 54.318549 -13.130598 96.483257 79.602988 -221.29925 0 175400 -221.29967 -221.29967 3.0859569 1.7441855 3.3610286 4.1526566 -221.29967 0 175500 -221.29968 -221.29968 0.23486126 0.092055016 0.079122917 0.53340586 -221.29968 0 175600 -221.29968 -221.29968 0.26322879 0.39335692 0.26383237 0.13249707 -221.29968 0 175700 -221.29968 -221.29968 0.082271668 -0.39592419 0.56092053 0.081818661 -221.29968 0 175800 -221.29968 -221.29968 -0.00026018852 -0.0011305357 0.0010289095 -0.00067893941 -221.29968 0 175900 -221.29968 -221.29968 1.1215287e-05 -0.00033188056 0.00025818964 0.00010733678 -221.29968 0 176000 -221.29968 -221.29968 2.3344642e-06 -7.7705754e-06 1.4529403e-05 2.4456491e-07 -221.29968 0 176100 -221.29968 -221.29968 7.6991915e-09 1.1056011e-08 3.0502344e-09 8.9913286e-09 -221.29968 0 176121 -221.29968 -221.29968 -1.5848937e-10 2.6383288e-09 -1.2470478e-09 -1.8667491e-09 -221.29968 0 Loop time of 8.45543 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 = -221.298326378 -221.299679601 -221.299679601 Force two-norm initial, final = 0.548162 1.94164e-11 Force max component initial, final = 0.495473 5.83926e-12 Final line search alpha, max atom move = 1 5.83926e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3416 | 7.3416 | 7.3416 | 0.0 | 86.83 Neigh | 0.22569 | 0.22569 | 0.22569 | 0.0 | 2.67 Comm | 0.35576 | 0.35576 | 0.35576 | 0.0 | 4.21 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.022053 | 0.022053 | 0.022053 | 0.0 | 0.26 Other | | 0.5101 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 176121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176121 -221.26284 -221.26284 27.084408 -57.341083 -8.5730384 147.16735 -221.26284 0 176200 -221.26341 -221.26341 2.0236798 2.5000288 6.4263062 -2.8552956 -221.26341 0 176300 -221.26342 -221.26342 -0.19518382 -0.18060378 -0.17453187 -0.23041581 -221.26342 0 176400 -221.26342 -221.26342 -0.089607217 0.11141063 -0.28414726 -0.096085018 -221.26342 0 176500 -221.26342 -221.26342 -0.078492115 -0.027048701 -0.1226747 -0.085752942 -221.26342 0 176600 -221.26342 -221.26342 7.3686983e-05 -5.4150857e-06 0.00013671439 8.9761641e-05 -221.26342 0 176700 -221.26342 -221.26342 8.739413e-09 3.0540145e-08 8.5925423e-08 -9.0247328e-08 -221.26342 0 176773 -221.26342 -221.26342 -1.320991e-07 -3.8180648e-08 -1.4891007e-07 -2.0920659e-07 -221.26342 0 Loop time of 6.5916 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.26283747 -221.263418324 -221.263418324 Force two-norm initial, final = 0.358751 5.82534e-10 Force max component initial, final = 0.325688 4.62968e-10 Final line search alpha, max atom move = 1 4.62968e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7347 | 5.7347 | 5.7347 | 0.0 | 87.00 Neigh | 0.27512 | 0.27512 | 0.27512 | 0.0 | 4.17 Comm | 0.12863 | 0.12863 | 0.12863 | 0.0 | 1.95 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.02 Other | | 0.4517 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176773 -221.24356 -221.24356 22.215532 -23.450249 -0.65025727 90.747102 -221.24356 0 176800 -221.24378 -221.24378 2.0285074 -0.15976802 6.9580252 -0.71273513 -221.24378 0 176900 -221.24381 -221.24381 0.49667339 1.160106 0.82956309 -0.49964894 -221.24381 0 177000 -221.24381 -221.24381 -0.23324895 -0.17266153 -0.22092571 -0.30615962 -221.24381 0 177100 -221.24381 -221.24381 0.03262821 -0.075479707 0.091562863 0.081801475 -221.24381 0 177200 -221.24381 -221.24381 -0.0024081207 -0.013222709 0.0043872541 0.0016110923 -221.24381 0 177300 -221.24381 -221.24381 -4.3696354e-05 0.0001730125 -0.00020118646 -0.0001029151 -221.24381 0 177400 -221.24381 -221.24381 -2.8774701e-06 -9.0434616e-06 4.37007e-06 -3.9590186e-06 -221.24381 0 177500 -221.24381 -221.24381 -1.412877e-06 -1.4198557e-06 -1.4035775e-06 -1.4151979e-06 -221.24381 0 177574 -221.24381 -221.24381 5.7628774e-11 6.4831501e-10 -1.1247348e-09 6.4930607e-10 -221.24381 0 Loop time of 8.16627 on 1 procs for 801 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.243564225 -221.243813139 -221.243813139 Force two-norm initial, final = 0.212028 1.2486e-11 Force max component initial, final = 0.200848 2.9537e-12 Final line search alpha, max atom move = 1 2.9537e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1916 | 7.1916 | 7.1916 | 0.0 | 88.06 Neigh | 0.22874 | 0.22874 | 0.22874 | 0.0 | 2.80 Comm | 0.30637 | 0.30637 | 0.30637 | 0.0 | 3.75 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0016115 | 0.0016115 | 0.0016115 | 0.0 | 0.02 Other | | 0.4377 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 177574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177574 -221.24154 -221.24154 2.675651 -1.8024496 0.52656507 9.3028376 -221.24154 0 177600 -221.24155 -221.24155 -1.0594388 0.5475244 -1.6558054 -2.0700354 -221.24155 0 177700 -221.24155 -221.24155 -0.51315745 -1.1448356 0.33660629 -0.73124308 -221.24155 0 177800 -221.24155 -221.24155 -0.48901637 -0.017139673 -0.40010011 -1.0498093 -221.24155 0 177900 -221.24155 -221.24155 0.46120482 0.44202265 0.87724318 0.064348621 -221.24155 0 178000 -221.24155 -221.24155 -0.054970642 -0.061597841 -0.064864294 -0.038449792 -221.24155 0 178100 -221.24155 -221.24155 -8.8536706e-06 -0.00030504418 0.00029707478 -1.8591617e-05 -221.24155 0 178108 -221.24155 -221.24155 0.00043433575 -0.00048929055 0.0025899479 -0.00079765005 -221.24155 0 Loop time of 5.24405 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 = -221.241536449 -221.241551199 -221.241551199 Force two-norm initial, final = 0.0240089 6.26627e-06 Force max component initial, final = 0.020592 5.73294e-06 Final line search alpha, max atom move = 1 5.73294e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6488 | 4.6488 | 4.6488 | 0.0 | 88.65 Neigh | 0.022813 | 0.022813 | 0.022813 | 0.0 | 0.44 Comm | 0.11742 | 0.11742 | 0.11742 | 0.0 | 2.24 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.02 Other | | 0.4538 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178108 -221.25737 -221.25737 -3.9846992 41.967341 -3.8555281 -50.065911 -221.25737 0 178200 -221.25749 -221.25749 1.4184906 1.4881061 1.0270937 1.7402719 -221.25749 0 178300 -221.25749 -221.25749 -0.16935207 -0.52809741 -0.10114508 0.12118628 -221.25749 0 178400 -221.25749 -221.25749 0.14189489 -0.058080328 0.16021589 0.3235491 -221.25749 0 178500 -221.25749 -221.25749 -0.36012283 -1.2378778 -0.45867878 0.6161881 -221.25749 0 178600 -221.25749 -221.25749 -0.050346866 -0.074310326 -0.1106245 0.033894224 -221.25749 0 178642 -221.25749 -221.25749 -0.0040120105 0.00080170733 -0.0074740136 -0.0053637253 -221.25749 0 Loop time of 5.41367 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.257369749 -221.257492454 -221.257492454 Force two-norm initial, final = 0.148911 2.63167e-05 Force max component initial, final = 0.110823 1.65441e-05 Final line search alpha, max atom move = 1 1.65441e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8591 | 4.8591 | 4.8591 | 0.0 | 89.76 Neigh | 0.14326 | 0.14326 | 0.14326 | 0.0 | 2.65 Comm | 0.14764 | 0.14764 | 0.14764 | 0.0 | 2.73 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.021396 | 0.021396 | 0.021396 | 0.0 | 0.40 Other | | 0.2422 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 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 : 178642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178642 -221.29057 -221.29057 -37.026238 46.548817 -5.575168 -152.05236 -221.29057 0 178700 -221.29112 -221.29112 -13.030179 -8.1619414 -6.5770995 -24.351496 -221.29112 0 178800 -221.29114 -221.29114 -0.25116287 -0.45181611 -0.036139297 -0.2655332 -221.29114 0 178900 -221.29114 -221.29114 -3.8983554e-05 -0.14240772 0.12183702 0.020453751 -221.29114 0 179000 -221.29114 -221.29114 -0.049915478 -0.047880173 -0.045262058 -0.056604203 -221.29114 0 179100 -221.29114 -221.29114 -0.0061602312 -0.047275458 -0.013207414 0.042002178 -221.29114 0 179200 -221.29114 -221.29114 -1.1176798e-06 -8.9830563e-06 -4.0441503e-06 9.6741672e-06 -221.29114 0 179300 -221.29114 -221.29114 7.3922986e-08 3.5541143e-07 -3.6454846e-07 2.3090599e-07 -221.29114 0 179400 -221.29114 -221.29114 1.5020375e-09 -1.0810985e-09 2.9491439e-09 2.6380672e-09 -221.29114 0 179476 -221.29114 -221.29114 -5.0882112e-10 2.2447256e-10 -1.5773486e-09 -1.7358735e-10 -221.29114 0 Loop time of 8.41507 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.290572946 -221.291138263 -221.291138263 Force two-norm initial, final = 0.359505 4.80422e-12 Force max component initial, final = 0.336565 3.49112e-12 Final line search alpha, max atom move = 1 3.49112e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.452 | 7.452 | 7.452 | 0.0 | 88.56 Neigh | 0.21811 | 0.21811 | 0.21811 | 0.0 | 2.59 Comm | 0.15215 | 0.15215 | 0.15215 | 0.0 | 1.81 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 0.02 Other | | 0.591 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 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 : 179476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179476 -221.34043 -221.34043 -48.04535 71.062375 7.940235 -223.13866 -221.34043 0 179500 -221.34152 -221.34152 -7.9197615 4.7294284 -30.684756 2.1960432 -221.34152 0 179600 -221.34167 -221.34167 -0.29240493 0.8820171 -1.2027603 -0.55647155 -221.34167 0 179700 -221.34167 -221.34167 -0.097060391 -0.032447437 0.41184522 -0.67057895 -221.34167 0 179800 -221.34167 -221.34167 0.3504512 -0.32496278 0.37870603 0.99761034 -221.34167 0 179900 -221.34167 -221.34167 -0.042683122 -0.13906208 0.13053093 -0.11951822 -221.34167 0 180000 -221.34167 -221.34167 -0.026331191 -0.034889825 -0.019993613 -0.024110136 -221.34167 0 180100 -221.34167 -221.34167 -0.0012268962 0.0014090268 -0.0027043724 -0.002385343 -221.34167 0 180200 -221.34167 -221.34167 0.00035601731 0.00031989992 0.00036514842 0.0003830036 -221.34167 0 180300 -221.34167 -221.34167 6.4890522e-08 1.8485649e-06 1.5090992e-06 -3.1629925e-06 -221.34167 0 180400 -221.34167 -221.34167 3.6744648e-10 2.8923251e-09 -5.8954253e-10 -1.2004431e-09 -221.34167 0 180500 -221.34167 -221.34167 -1.3818308e-10 7.7597876e-09 -9.3271604e-09 1.1528236e-09 -221.34167 0 180508 -221.34167 -221.34167 -3.4405131e-09 2.2885419e-09 -6.8519155e-09 -5.7581657e-09 -221.34167 0 Loop time of 10.4053 on 1 procs for 1032 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.34043127 -221.341672314 -221.341672314 Force two-norm initial, final = 0.529279 2.25664e-11 Force max component initial, final = 0.49385 1.51623e-11 Final line search alpha, max atom move = 1 1.51623e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.156 | 9.156 | 9.156 | 0.0 | 87.99 Neigh | 0.24061 | 0.24061 | 0.24061 | 0.0 | 2.31 Comm | 0.20848 | 0.20848 | 0.20848 | 0.0 | 2.00 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.022372 | 0.022372 | 0.022372 | 0.0 | 0.22 Other | | 0.7775 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 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 : 180508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180508 -221.40658 -221.40658 -58.149288 100.02502 14.210298 -288.68318 -221.40658 0 180600 -221.40865 -221.40865 -10.600004 -1.4612485 -26.020647 -4.3181166 -221.40865 0 180700 -221.40868 -221.40868 -0.42293249 0.77541767 -1.5279442 -0.51627096 -221.40868 0 180800 -221.40868 -221.40868 -0.2503108 -0.36551487 -0.016668122 -0.36874942 -221.40868 0 180900 -221.40868 -221.40868 -0.2376965 -0.14392564 -0.45877989 -0.11038397 -221.40868 0 181000 -221.40868 -221.40868 -0.11764261 -0.28548459 -0.011652556 -0.055790689 -221.40868 0 181100 -221.40868 -221.40868 -0.044288956 0.0077451866 -0.036733689 -0.10387837 -221.40868 0 181200 -221.40868 -221.40868 -0.014652874 -0.03990517 0.027191258 -0.031244709 -221.40868 0 181300 -221.40868 -221.40868 2.6274349e-05 -1.6495672e-05 0.00022127964 -0.00012596092 -221.40868 0 181400 -221.40868 -221.40868 3.871739e-08 1.449571e-06 -1.3141816e-07 -1.2020007e-06 -221.40868 0 181500 -221.40868 -221.40868 2.1782839e-08 -9.2519184e-08 3.7752132e-08 1.2011557e-07 -221.40868 0 181522 -221.40868 -221.40868 2.7167061e-09 -3.0787798e-09 -1.5314183e-09 1.2760316e-08 -221.40868 0 Loop time of 10.3397 on 1 procs for 1014 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.406581529 -221.408681984 -221.408681984 Force two-norm initial, final = 0.690806 4.09994e-11 Force max component initial, final = 0.638791 2.82378e-11 Final line search alpha, max atom move = 1 2.82378e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9706 | 8.9706 | 8.9706 | 0.0 | 86.76 Neigh | 0.37434 | 0.37434 | 0.37434 | 0.0 | 3.62 Comm | 0.26208 | 0.26208 | 0.26208 | 0.0 | 2.53 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0020237 | 0.0020237 | 0.0020237 | 0.0 | 0.02 Other | | 0.7303 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 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 : 181522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181522 -221.48781 -221.48781 -86.873245 87.827718 8.8131274 -357.26058 -221.48781 0 181600 -221.49103 -221.49103 -4.0010602 -0.30474748 -3.6575769 -8.0408561 -221.49103 0 181700 -221.49108 -221.49108 0.057983941 -0.70825153 -1.1348265 2.0170298 -221.49108 0 181800 -221.49109 -221.49109 0.76750387 2.3551297 0.069631777 -0.12224988 -221.49109 0 181900 -221.49109 -221.49109 0.22727682 -0.018901883 0.44584504 0.2548873 -221.49109 0 182000 -221.49109 -221.49109 0.0084579197 -0.074271028 -0.032682485 0.13232727 -221.49109 0 182100 -221.49109 -221.49109 -0.00081733417 -0.00046359588 0.0024644025 -0.0044528092 -221.49109 0 182200 -221.49109 -221.49109 0.00056148494 0.00033861283 0.00067576859 0.0006700734 -221.49109 0 182236 -221.49109 -221.49109 -2.1206656e-07 -3.9874753e-05 -3.8725656e-05 7.796421e-05 -221.49109 0 Loop time of 7.69206 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.487806332 -221.49109206 -221.49109206 Force two-norm initial, final = 0.83233 7.32195e-07 Force max component initial, final = 0.790367 1.7249e-07 Final line search alpha, max atom move = 1 1.7249e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4928 | 6.4928 | 6.4928 | 0.0 | 84.41 Neigh | 0.62504 | 0.62504 | 0.62504 | 0.0 | 8.13 Comm | 0.21414 | 0.21414 | 0.21414 | 0.0 | 2.78 Output | 0.016469 | 0.016469 | 0.016469 | 0.0 | 0.21 Modify | 0.0014889 | 0.0014889 | 0.0014889 | 0.0 | 0.02 Other | | 0.3421 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 174 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 : 182236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182236 -221.5832 -221.5832 -106.98254 112.22978 -1.9006781 -431.27673 -221.5832 0 182300 -221.58788 -221.58788 0.092917635 1.4759548 0.70021916 -1.8974211 -221.58788 0 182400 -221.588 -221.588 -0.27330768 3.9729704 -2.2015124 -2.591381 -221.588 0 182500 -221.588 -221.588 0.3459766 -0.18165723 -0.029051758 1.2486388 -221.588 0 182600 -221.588 -221.588 -0.68107296 -0.79049351 -0.90156996 -0.35115541 -221.588 0 182700 -221.588 -221.588 -0.033156242 -0.12478038 0.0764544 -0.051142741 -221.588 0 182800 -221.588 -221.588 -0.0082940666 -0.0017171161 -0.015452386 -0.0077126981 -221.588 0 182823 -221.588 -221.588 0.01833796 0.026286896 -0.00037813819 0.029105122 -221.588 0 Loop time of 6.24615 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 = -221.5832009 -221.588003135 -221.588003135 Force two-norm initial, final = 1.00632 8.7309e-05 Force max component initial, final = 0.953828 6.43741e-05 Final line search alpha, max atom move = 1 6.43741e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.357 | 5.357 | 5.357 | 0.0 | 85.77 Neigh | 0.41947 | 0.41947 | 0.41947 | 0.0 | 6.72 Comm | 0.12555 | 0.12555 | 0.12555 | 0.0 | 2.01 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.02 Other | | 0.3427 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 182823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182823 -221.69234 -221.69234 -105.33091 116.32626 23.085776 -455.40477 -221.69234 0 182900 -221.69789 -221.69789 9.1912148 19.616663 -6.6820138 14.638995 -221.69789 0 183000 -221.69795 -221.69795 -0.4406188 -1.0227429 -0.24345841 -0.055655121 -221.69795 0 183100 -221.69795 -221.69795 0.24006788 0.33713986 0.11135982 0.27170398 -221.69795 0 183200 -221.69795 -221.69795 0.045051898 0.069163357 0.0032899224 0.062702414 -221.69795 0 183300 -221.69795 -221.69795 0.00013358556 -5.7800213e-05 6.2954015e-05 0.00039560289 -221.69795 0 183341 -221.69795 -221.69795 0.00067250276 0.00079211374 0.00084941403 0.00037598051 -221.69795 0 Loop time of 5.51935 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.692337894 -221.697947847 -221.697947847 Force two-norm initial, final = 1.06455 2.70393e-06 Force max component initial, final = 1.00679 1.87732e-06 Final line search alpha, max atom move = 1 1.87732e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5787 | 4.5787 | 4.5787 | 0.0 | 82.96 Neigh | 0.30354 | 0.30354 | 0.30354 | 0.0 | 5.50 Comm | 0.1425 | 0.1425 | 0.1425 | 0.0 | 2.58 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.02 Other | | 0.4934 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 183341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183341 -221.81054 -221.81054 -119.57476 100.40094 29.079769 -488.20499 -221.81054 0 183400 -221.81684 -221.81684 -7.2639116 -6.7053497 -16.006335 0.91995008 -221.81684 0 183500 -221.81715 -221.81715 0.90000683 1.8423035 -0.45190158 1.3096186 -221.81715 0 183600 -221.81716 -221.81716 0.13203533 0.2351726 0.46093105 -0.29999765 -221.81716 0 183700 -221.81716 -221.81716 0.038427411 0.27967623 -0.1279273 -0.036466688 -221.81716 0 183800 -221.81716 -221.81716 -0.00028137146 0.00040748586 0.0019788407 -0.0032304409 -221.81716 0 183900 -221.81716 -221.81716 4.5694208e-06 7.1388001e-07 1.227815e-05 7.1623242e-07 -221.81716 0 184000 -221.81716 -221.81716 -1.0734381e-07 9.3076916e-08 -3.4250548e-07 -7.2602881e-08 -221.81716 0 184100 -221.81716 -221.81716 -7.4405463e-09 2.8529439e-08 -5.4679009e-08 3.8279303e-09 -221.81716 0 184156 -221.81716 -221.81716 -1.752014e-09 -2.4107902e-09 -5.0790805e-10 -2.3373438e-09 -221.81716 0 Loop time of 8.4467 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.810537818 -221.817157448 -221.817157448 Force two-norm initial, final = 1.1302 9.05754e-12 Force max component initial, final = 1.07892 5.32471e-12 Final line search alpha, max atom move = 1 5.32471e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2095 | 7.2095 | 7.2095 | 0.0 | 85.35 Neigh | 0.42758 | 0.42758 | 0.42758 | 0.0 | 5.06 Comm | 0.21466 | 0.21466 | 0.21466 | 0.0 | 2.54 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.021895 | 0.021895 | 0.021895 | 0.0 | 0.26 Other | | 0.5728 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184156 -221.93412 -221.93412 -122.51654 91.217967 41.100965 -499.86855 -221.93412 0 184200 -221.94081 -221.94081 12.635006 17.497512 24.026497 -3.6189927 -221.94081 0 184300 -221.94124 -221.94124 0.14478843 1.0416019 -0.83728483 0.23004818 -221.94124 0 184400 -221.94126 -221.94126 0.24819817 -0.31922937 0.091316884 0.972507 -221.94126 0 184500 -221.94126 -221.94126 -0.12974359 -0.4937478 1.2162595 -1.1117425 -221.94126 0 184600 -221.94126 -221.94126 0.0018826057 0.0019309289 0.00084609698 0.0028707912 -221.94126 0 184700 -221.94126 -221.94126 0.0002901671 -8.3769669e-05 0.00031813552 0.00063613543 -221.94126 0 184708 -221.94126 -221.94126 0.00022611691 0.00042882384 7.6412881e-05 0.00017311402 -221.94126 0 Loop time of 5.93251 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.93411574 -221.941257246 -221.941257246 Force two-norm initial, final = 1.15448 1.13562e-06 Force max component initial, final = 1.10427 9.46769e-07 Final line search alpha, max atom move = 1 9.46769e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8258 | 4.8258 | 4.8258 | 0.0 | 81.34 Neigh | 0.45516 | 0.45516 | 0.45516 | 0.0 | 7.67 Comm | 0.2059 | 0.2059 | 0.2059 | 0.0 | 3.47 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.02 Other | | 0.4443 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 130 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 : 184708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184708 -222.05744 -222.05744 -119.97545 72.780341 56.258095 -488.96479 -222.05744 0 184800 -222.06439 -222.06439 -18.652033 -37.314927 -9.461723 -9.1794493 -222.06439 0 184900 -222.06447 -222.06447 -0.36065756 -1.7702752 -0.86925898 1.5575615 -222.06447 0 185000 -222.06447 -222.06447 -1.0954156 -1.1900123 -0.84830975 -1.2479247 -222.06447 0 185100 -222.06447 -222.06447 0.094586253 0.092066943 0.0624382 0.12925362 -222.06447 0 185200 -222.06447 -222.06447 0.01259113 -0.00518246 0.025982168 0.016973681 -222.06447 0 185300 -222.06447 -222.06447 0.0043762592 0.0048903769 0.0046509709 0.0035874298 -222.06447 0 185400 -222.06447 -222.06447 0.0028165928 0.00301754 0.0032081305 0.0022241079 -222.06447 0 185500 -222.06447 -222.06447 1.4156424e-06 4.9104966e-06 5.4704593e-06 -6.1340286e-06 -222.06447 0 185600 -222.06447 -222.06447 -3.5413424e-08 -3.584661e-08 -4.5716565e-08 -2.4677098e-08 -222.06447 0 185679 -222.06447 -222.06447 4.4170546e-09 2.2119635e-09 8.7082826e-09 2.3309177e-09 -222.06447 0 Loop time of 10.0821 on 1 procs for 971 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.057437209 -222.064471015 -222.064471015 Force two-norm initial, final = 1.12728 3.1694e-11 Force max component initial, final = 1.07977 1.92235e-11 Final line search alpha, max atom move = 1 1.92235e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4743 | 8.4743 | 8.4743 | 0.0 | 84.05 Neigh | 0.39312 | 0.39312 | 0.39312 | 0.0 | 3.90 Comm | 0.38008 | 0.38008 | 0.38008 | 0.0 | 3.77 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.0020788 | 0.0020788 | 0.0020788 | 0.0 | 0.02 Other | | 0.8322 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 185679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185679 -222.17339 -222.17339 -110.86127 44.606818 74.610139 -451.80076 -222.17339 0 185700 -222.17832 -222.17832 -45.21654 -65.752014 -64.495786 -5.4018211 -222.17832 0 185800 -222.17935 -222.17935 -37.419428 -35.744773 -50.910015 -25.603497 -222.17935 0 185900 -222.17956 -222.17956 -0.3558094 -1.1181285 -0.42370953 0.47440986 -222.17956 0 186000 -222.17957 -222.17957 0.37792212 0.74263265 -0.088727821 0.47986152 -222.17957 0 186100 -222.17957 -222.17957 0.14575078 0.074399737 0.07510812 0.28774449 -222.17957 0 186200 -222.17957 -222.17957 -0.75145553 -0.27996163 -0.66859978 -1.3058052 -222.17957 0 186300 -222.17957 -222.17957 0.031920346 0.019732448 0.10952018 -0.033491596 -222.17957 0 186400 -222.17957 -222.17957 0.018639598 0.012625602 0.3502904 -0.3069972 -222.17957 0 186500 -222.17957 -222.17957 5.1868819e-05 -0.00036440687 0.0018386362 -0.0013186229 -222.17957 0 186593 -222.17957 -222.17957 -4.7649737e-06 -7.9341661e-05 2.7961663e-05 3.7085077e-05 -222.17957 0 Loop time of 10.0924 on 1 procs for 914 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.173394073 -222.179571732 -222.179571732 Force two-norm initial, final = 1.04284 2.03434e-07 Force max component initial, final = 0.99734 1.75061e-07 Final line search alpha, max atom move = 1 1.75061e-07 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2565 | 8.2565 | 8.2565 | 0.0 | 81.81 Neigh | 1.0156 | 1.0156 | 1.0156 | 0.0 | 10.06 Comm | 0.26793 | 0.26793 | 0.26793 | 0.0 | 2.65 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.022228 | 0.022228 | 0.022228 | 0.0 | 0.22 Other | | 0.5298 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 280 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186593 -222.27475 -222.27475 -109.47689 -12.809103 94.145732 -409.76729 -222.27475 0 186600 -222.27799 -222.27799 16.742911 37.136051 5.511628 7.5810546 -222.27799 0 186700 -222.27966 -222.27966 1.4482324 -2.7067108 4.3413597 2.7100483 -222.27966 0 186800 -222.27969 -222.27969 -0.050760107 1.6598784 -0.64346185 -1.1686968 -222.27969 0 186900 -222.27969 -222.27969 -0.97233879 -0.03667497 -1.8697756 -1.0105658 -222.27969 0 187000 -222.27969 -222.27969 0.22186322 0.041358418 -0.59663673 1.220868 -222.27969 0 187100 -222.27969 -222.27969 0.08143563 -0.010392414 0.34919004 -0.094490739 -222.27969 0 187200 -222.27969 -222.27969 -0.063966116 -0.0076086784 0.0033011192 -0.18759079 -222.27969 0 187300 -222.27969 -222.27969 0.11007925 0.14663661 -0.45749127 0.64109241 -222.27969 0 187400 -222.27969 -222.27969 -0.0023168068 -0.0061086937 -0.007717064 0.0068753372 -222.27969 0 187500 -222.27969 -222.27969 -9.6198022e-05 6.6401395e-07 -0.00019601517 -9.3242909e-05 -222.27969 0 187600 -222.27969 -222.27969 -2.0617463e-05 -1.8089846e-05 -1.8018229e-05 -2.5744313e-05 -222.27969 0 187700 -222.27969 -222.27969 4.6025596e-08 7.0222104e-08 2.0884086e-08 4.6970598e-08 -222.27969 0 187800 -222.27969 -222.27969 -7.6456532e-09 -6.4234576e-09 -1.4770944e-08 -1.7425577e-09 -222.27969 0 187900 -222.27969 -222.27969 -7.8502007e-09 -9.0318229e-09 -3.5344495e-09 -1.098433e-08 -222.27969 0 187939 -222.27969 -222.27969 1.6017299e-09 5.375905e-09 1.2829251e-09 -1.8536404e-09 -222.27969 0 Loop time of 13.8827 on 1 procs for 1346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.27475242 -222.279693516 -222.279693516 Force two-norm initial, final = 0.951495 1.31825e-11 Force max component initial, final = 0.904262 1.1859e-11 Final line search alpha, max atom move = 1 1.1859e-11 Iterations, force evaluations = 1346 2692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.907 | 11.907 | 11.907 | 0.0 | 85.77 Neigh | 0.61191 | 0.61191 | 0.61191 | 0.0 | 4.41 Comm | 0.36757 | 0.36757 | 0.36757 | 0.0 | 2.65 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.023248 | 0.023248 | 0.023248 | 0.0 | 0.17 Other | | 0.9725 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 187939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187939 -222.35647 -222.35647 -104.57859 -80.450207 112.32073 -345.60631 -222.35647 0 188000 -222.35967 -222.35967 2.2696157 2.3339366 4.6024504 -0.12753997 -222.35967 0 188100 -222.35981 -222.35981 1.0503937 -0.82296294 1.5517507 2.4223934 -222.35981 0 188200 -222.35981 -222.35981 -0.32869377 -0.27013912 -0.50853642 -0.20740576 -222.35981 0 188300 -222.35981 -222.35981 -0.052436318 -0.064729654 -0.047061932 -0.045517369 -222.35981 0 188400 -222.35982 -222.35982 0.0026330492 0.012405623 0.0026362674 -0.0071427431 -222.35982 0 188500 -222.35982 -222.35982 -7.0531718e-05 -0.00019032876 -0.0003516729 0.0003304065 -222.35982 0 188600 -222.35982 -222.35982 -0.00010110827 -0.0002583998 -2.8802734e-05 -1.6122275e-05 -222.35982 0 188647 -222.35982 -222.35982 3.6759908e-07 2.6366131e-05 -2.8885437e-05 3.6221025e-06 -222.35982 0 Loop time of 7.44155 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.356466321 -222.359815074 -222.359815074 Force two-norm initial, final = 0.838201 8.743e-08 Force max component initial, final = 0.762447 6.36957e-08 Final line search alpha, max atom move = 1 6.36957e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4437 | 6.4437 | 6.4437 | 0.0 | 86.59 Neigh | 0.44303 | 0.44303 | 0.44303 | 0.0 | 5.95 Comm | 0.19112 | 0.19112 | 0.19112 | 0.0 | 2.57 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0015717 | 0.0015717 | 0.0015717 | 0.0 | 0.02 Other | | 0.3619 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 116 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188647 -222.41232 -222.41232 -80.477787 -148.4144 133.40328 -226.42225 -222.41232 0 188700 -222.41382 -222.41382 3.4296961 5.6603984 5.2043523 -0.57566256 -222.41382 0 188800 -222.41389 -222.41389 -0.2462005 -0.16581735 -0.046789886 -0.52599427 -222.41389 0 188900 -222.41389 -222.41389 -0.119726 -0.18627381 0.12038428 -0.29328847 -222.41389 0 189000 -222.41389 -222.41389 0.022478711 0.54771526 -0.33233454 -0.14794459 -222.41389 0 189100 -222.41389 -222.41389 0.01467838 0.011795369 0.016689437 0.015550333 -222.41389 0 189200 -222.41389 -222.41389 -0.0072576468 -0.0081933322 -0.0065427403 -0.0070368678 -222.41389 0 189265 -222.41389 -222.41389 -0.0016189377 -0.0067650724 -0.00035190183 0.0022601611 -222.41389 0 Loop time of 6.43777 on 1 procs for 618 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.41231922 -222.413893558 -222.413893558 Force two-norm initial, final = 0.675457 1.65267e-05 Force max component initial, final = 0.499379 1.49205e-05 Final line search alpha, max atom move = 1 1.49205e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6446 | 5.6446 | 5.6446 | 0.0 | 87.68 Neigh | 0.29166 | 0.29166 | 0.29166 | 0.0 | 4.53 Comm | 0.068174 | 0.068174 | 0.068174 | 0.0 | 1.06 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.02 Other | | 0.4319 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 189265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189265 -222.43764 -222.43764 -24.2528 -140.30389 155.60602 -88.060525 -222.43764 0 189300 -222.43797 -222.43797 -1.4707113 1.1276332 1.2069976 -6.7467648 -222.43797 0 189400 -222.438 -222.438 -0.4477314 -1.0705339 -0.52764182 0.25498154 -222.438 0 189500 -222.438 -222.438 -0.34547376 -0.64243772 -0.63731189 0.24332834 -222.438 0 189600 -222.438 -222.438 -0.058260798 -0.37974091 0.24340902 -0.038450504 -222.438 0 189700 -222.438 -222.438 -0.043095886 -0.0094843102 -0.090558523 -0.029244827 -222.438 0 189800 -222.438 -222.438 0.018579047 0.0123975 0.036329773 0.007009869 -222.438 0 189900 -222.438 -222.438 -0.010321355 -0.02078558 -0.03895753 0.028779046 -222.438 0 190000 -222.438 -222.438 0.00018447446 0.00060235526 -0.00014846137 9.9529492e-05 -222.438 0 190100 -222.438 -222.438 3.9615466e-06 5.1049596e-06 5.0189222e-06 1.760758e-06 -222.438 0 190200 -222.438 -222.438 2.1904507e-09 3.8399278e-09 -1.3414906e-09 4.0729149e-09 -222.438 0 190229 -222.438 -222.438 -1.7230906e-08 -3.686336e-09 -3.9063559e-08 -8.942822e-09 -222.438 0 Loop time of 9.66689 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.437643416 -222.437996678 -222.437996678 Force two-norm initial, final = 0.503669 8.90616e-11 Force max component initial, final = 0.343124 8.6109e-11 Final line search alpha, max atom move = 1 8.6109e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5707 | 8.5707 | 8.5707 | 0.0 | 88.66 Neigh | 0.20854 | 0.20854 | 0.20854 | 0.0 | 2.16 Comm | 0.22943 | 0.22943 | 0.22943 | 0.0 | 2.37 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0019782 | 0.0019782 | 0.0019782 | 0.0 | 0.02 Other | | 0.6559 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 190229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190229 -222.4336 -222.4336 3.9375865 -171.85257 165.50343 18.161908 -222.4336 0 190300 -222.43374 -222.43374 -0.20878135 -0.93435308 0.5815534 -0.27354437 -222.43374 0 190400 -222.43374 -222.43374 0.59498468 -0.10174724 1.1967529 0.68994836 -222.43374 0 190500 -222.43374 -222.43374 -0.17080492 -0.40285854 -0.0066341494 -0.10292205 -222.43374 0 190600 -222.43374 -222.43374 -0.13796597 -0.1461639 -0.085736715 -0.1819973 -222.43374 0 190700 -222.43374 -222.43374 0.047610739 0.01018378 0.074036097 0.058612341 -222.43374 0 190800 -222.43374 -222.43374 -0.001535532 -0.0055522427 0.0057123488 -0.0047667022 -222.43374 0 190857 -222.43374 -222.43374 -0.0032474178 -0.0021439463 -0.0030008882 -0.0045974188 -222.43374 0 Loop time of 6.27474 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.433597782 -222.43374493 -222.43374493 Force two-norm initial, final = 0.527907 1.32798e-05 Force max component initial, final = 0.378927 1.0137e-05 Final line search alpha, max atom move = 1 1.0137e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5787 | 5.5787 | 5.5787 | 0.0 | 88.91 Neigh | 0.1194 | 0.1194 | 0.1194 | 0.0 | 1.90 Comm | 0.13454 | 0.13454 | 0.13454 | 0.0 | 2.14 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.02 Other | | 0.4405 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 190857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190857 -222.39789 -222.39789 36.114594 2.2720104 -28.06811 134.13988 -222.39789 0 190900 -222.39841 -222.39841 3.5209103 11.143453 -13.551169 12.970447 -222.39841 0 191000 -222.39843 -222.39843 0.17820405 -0.43082475 -0.02537837 0.99081527 -222.39843 0 191100 -222.39843 -222.39843 0.35393874 0.23104283 0.65834582 0.17242757 -222.39843 0 191200 -222.39843 -222.39843 0.10634328 -0.19425732 0.27774511 0.23554205 -222.39843 0 191300 -222.39843 -222.39843 0.018103706 -0.007324676 0.023723627 0.037912168 -222.39843 0 191400 -222.39843 -222.39843 0.00054039524 -0.007303626 0.0038528759 0.0050719358 -222.39843 0 191406 -222.39843 -222.39843 0.0055530008 0.0054303995 0.014956864 -0.0037282614 -222.39843 0 Loop time of 5.65504 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 = -222.397887788 -222.398429026 -222.398429026 Force two-norm initial, final = 0.310762 3.62606e-05 Force max component initial, final = 0.295775 3.29843e-05 Final line search alpha, max atom move = 1 3.29843e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8759 | 4.8759 | 4.8759 | 0.0 | 86.22 Neigh | 0.20666 | 0.20666 | 0.20666 | 0.0 | 3.65 Comm | 0.060264 | 0.060264 | 0.060264 | 0.0 | 1.07 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.02 Other | | 0.5108 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 191406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191406 -222.36417 -222.36417 40.731586 -183.23901 171.33395 134.09982 -222.36417 0 191500 -222.36483 -222.36483 -2.2669028 -7.760536 -0.67910773 1.6389354 -222.36483 0 191600 -222.36484 -222.36484 -0.12005368 -0.74555189 -0.054633669 0.44002453 -222.36484 0 191700 -222.36484 -222.36484 -0.13336451 -0.14077904 -0.5172147 0.25790021 -222.36484 0 191800 -222.36484 -222.36484 -0.027549078 -0.1849207 -0.069871154 0.17214462 -222.36484 0 191900 -222.36484 -222.36484 -0.0019407042 -0.0016913992 -0.0024416427 -0.0016890706 -222.36484 0 192000 -222.36484 -222.36484 -1.4936993e-05 -2.1590619e-05 -6.7989331e-06 -1.6421427e-05 -222.36484 0 192100 -222.36484 -222.36484 -1.3780361e-06 4.0877753e-07 -1.3253149e-06 -3.2175708e-06 -222.36484 0 192200 -222.36484 -222.36484 -6.5487552e-09 -3.0145537e-09 -1.6963812e-08 3.3209982e-10 -222.36484 0 192300 -222.36484 -222.36484 -1.2480019e-10 1.2273667e-10 4.2454614e-10 -9.2168338e-10 -222.36484 0 192307 -222.36484 -222.36484 -2.5923974e-09 2.2464839e-09 5.5324592e-11 -1.0079001e-08 -222.36484 0 Loop time of 9.25309 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 = -222.36417427 -222.364841075 -222.364841075 Force two-norm initial, final = 0.63151 2.29566e-11 Force max component initial, final = 0.404072 2.22247e-11 Final line search alpha, max atom move = 1 2.22247e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0032 | 8.0032 | 8.0032 | 0.0 | 86.49 Neigh | 0.26776 | 0.26776 | 0.26776 | 0.0 | 2.89 Comm | 0.31112 | 0.31112 | 0.31112 | 0.0 | 3.36 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.022187 | 0.022187 | 0.022187 | 0.0 | 0.24 Other | | 0.6485 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 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 : 192307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192307 -222.31759 -222.31759 53.910498 -178.2146 153.47683 186.46926 -222.31759 0 192400 -222.3188 -222.3188 -0.44051185 -2.2310649 0.62923044 0.28029891 -222.3188 0 192500 -222.31882 -222.31882 0.78591912 1.2038357 -0.84874904 2.0026707 -222.31882 0 192600 -222.31883 -222.31883 -0.50481446 -0.85072236 -0.012038399 -0.65168263 -222.31883 0 192700 -222.31883 -222.31883 0.10599195 -1.4492418 0.9381929 0.82902475 -222.31883 0 192800 -222.31883 -222.31883 -0.20789491 0.041519343 -0.18828435 -0.47691971 -222.31883 0 192900 -222.31883 -222.31883 -0.069617749 -0.042072902 -0.035515971 -0.13126438 -222.31883 0 193000 -222.31883 -222.31883 -0.01401041 0.052839129 0.036790754 -0.13166111 -222.31883 0 193100 -222.31883 -222.31883 -0.00021093702 0.001179814 -0.00025788118 -0.0015547439 -222.31883 0 193111 -222.31883 -222.31883 0.0045755973 0.0067256252 0.011128768 -0.0041276012 -222.31883 0 Loop time of 8.38255 on 1 procs for 804 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.317588436 -222.318828177 -222.318828177 Force two-norm initial, final = 0.66942 3.01969e-05 Force max component initial, final = 0.411236 2.45412e-05 Final line search alpha, max atom move = 1 2.45412e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2366 | 7.2366 | 7.2366 | 0.0 | 86.33 Neigh | 0.37827 | 0.37827 | 0.37827 | 0.0 | 4.51 Comm | 0.19055 | 0.19055 | 0.19055 | 0.0 | 2.27 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0017025 | 0.0017025 | 0.0017025 | 0.0 | 0.02 Other | | 0.5751 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193111 -222.26697 -222.26697 45.007328 -181.43298 114.25308 202.20188 -222.26697 0 193200 -222.2683 -222.2683 -0.97757301 -4.2777031 9.0148869 -7.6699028 -222.2683 0 193300 -222.26835 -222.26835 -1.3924583 3.5952262 -3.1567577 -4.6158433 -222.26835 0 193400 -222.26835 -222.26835 0.76071307 0.80611531 1.3100389 0.16598499 -222.26835 0 193500 -222.26835 -222.26835 0.050310517 0.064459712 -0.013424987 0.099896825 -222.26835 0 193600 -222.26835 -222.26835 -0.060631619 0.11503029 -0.074356683 -0.22256846 -222.26835 0 193700 -222.26835 -222.26835 0.0059781529 0.017407721 -0.0069214201 0.0074481582 -222.26835 0 193800 -222.26835 -222.26835 -0.03218437 -0.0012363487 -0.036816673 -0.05850009 -222.26835 0 193900 -222.26835 -222.26835 2.303645e-05 0.00011219374 -8.9232859e-05 4.6148465e-05 -222.26835 0 194000 -222.26835 -222.26835 4.7992289e-08 2.1600281e-07 2.4181604e-07 -3.1384198e-07 -222.26835 0 194100 -222.26835 -222.26835 -2.4769854e-08 9.0993495e-08 -7.4814454e-08 -9.0488604e-08 -222.26835 0 194200 -222.26835 -222.26835 -2.4212775e-09 -1.9232266e-09 -3.3235019e-09 -2.017104e-09 -222.26835 0 194285 -222.26835 -222.26835 -7.0109679e-10 -4.8273555e-10 1.2869866e-09 -2.9075414e-09 -222.26835 0 Loop time of 11.9541 on 1 procs for 1174 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.266969834 -222.268350705 -222.268350705 Force two-norm initial, final = 0.659012 8.11509e-12 Force max component initial, final = 0.446012 6.41283e-12 Final line search alpha, max atom move = 1 6.41283e-12 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.31 | 10.31 | 10.31 | 0.0 | 86.24 Neigh | 0.46703 | 0.46703 | 0.46703 | 0.0 | 3.91 Comm | 0.35047 | 0.35047 | 0.35047 | 0.0 | 2.93 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0024037 | 0.0024037 | 0.0024037 | 0.0 | 0.02 Other | | 0.8243 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 94 Dangerous builds = 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 : 194285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194285 -222.21817 -222.21817 50.598404 -155.63859 107.98489 199.44891 -222.21817 0 194300 -222.21923 -222.21923 -10.34904 -4.473319 -24.600775 -1.9730254 -222.21923 0 194400 -222.21943 -222.21943 -0.42901422 -1.0015013 -1.989616 1.7040746 -222.21943 0 194500 -222.21944 -222.21944 -0.86863419 -0.91969478 -0.18328038 -1.5029274 -222.21944 0 194600 -222.21944 -222.21944 -1.1215534 -0.7522309 -1.4635386 -1.1488907 -222.21944 0 194700 -222.21944 -222.21944 -0.094782882 -0.18837149 -0.13801195 0.042034798 -222.21944 0 194800 -222.21944 -222.21944 -0.033180453 -0.0080963104 -0.03010025 -0.061344798 -222.21944 0 194900 -222.21944 -222.21944 -0.029399128 -0.018656164 -0.023480912 -0.046060309 -222.21944 0 195000 -222.21944 -222.21944 -0.0063259055 0.053017839 -0.085618226 0.01362267 -222.21944 0 195100 -222.21944 -222.21944 -0.00016523332 -0.00057430968 0.00010982511 -3.1215392e-05 -222.21944 0 195144 -222.21944 -222.21944 -1.9343137e-07 -7.4821057e-07 -1.074756e-06 1.2426725e-06 -222.21944 0 Loop time of 8.86623 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.218174292 -222.219442138 -222.219442138 Force two-norm initial, final = 0.61617 8.32248e-09 Force max component initial, final = 0.440019 2.74134e-09 Final line search alpha, max atom move = 1 2.74134e-09 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7454 | 7.7454 | 7.7454 | 0.0 | 87.36 Neigh | 0.38555 | 0.38555 | 0.38555 | 0.0 | 4.35 Comm | 0.21255 | 0.21255 | 0.21255 | 0.0 | 2.40 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.034218 | 0.034218 | 0.034218 | 0.0 | 0.39 Other | | 0.4882 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195144 -222.1754 -222.1754 44.900111 -126.87089 86.213728 175.35749 -222.1754 0 195200 -222.17628 -222.17628 -9.1720952 -18.936338 -0.53942222 -8.0405258 -222.17628 0 195300 -222.1763 -222.1763 -1.1034682 -1.5154685 0.13566429 -1.9306005 -222.1763 0 195400 -222.17631 -222.17631 -0.32137157 -2.218376 1.6922355 -0.43797418 -222.17631 0 195500 -222.17631 -222.17631 0.65132554 0.22855052 0.64391168 1.0815144 -222.17631 0 195600 -222.17631 -222.17631 -0.21647352 -0.26936003 0.020871059 -0.40093159 -222.17631 0 195700 -222.17631 -222.17631 -0.19902865 -0.27616826 -0.24604345 -0.074874237 -222.17631 0 195800 -222.17631 -222.17631 -0.035402885 0.0022823116 -0.088225982 -0.020264983 -222.17631 0 195900 -222.17631 -222.17631 -0.022095734 -0.021611246 -0.024786294 -0.019889663 -222.17631 0 195987 -222.17631 -222.17631 -2.9654227e-05 -3.3177666e-05 -3.6089644e-05 -1.9695369e-05 -222.17631 0 Loop time of 8.68533 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.175402421 -222.176311073 -222.176311073 Force two-norm initial, final = 0.522509 1.2748e-07 Force max component initial, final = 0.386932 7.96331e-08 Final line search alpha, max atom move = 1 7.96331e-08 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5079 | 7.5079 | 7.5079 | 0.0 | 86.44 Neigh | 0.4008 | 0.4008 | 0.4008 | 0.0 | 4.61 Comm | 0.20333 | 0.20333 | 0.20333 | 0.0 | 2.34 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.0017099 | 0.0017099 | 0.0017099 | 0.0 | 0.02 Other | | 0.5713 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 195987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195987 -222.14202 -222.14202 49.08415 -79.463773 69.39361 157.32261 -222.14202 0 196000 -222.14251 -222.14251 -28.737568 -33.601954 -51.349807 -1.2609434 -222.14251 0 196100 -222.14264 -222.14264 0.32455831 0.74419811 0.30763642 -0.078159602 -222.14264 0 196200 -222.14265 -222.14265 0.26608357 0.44080575 0.00086076152 0.3565842 -222.14265 0 196300 -222.14265 -222.14265 -0.18620635 -1.1438606 0.45487699 0.1303646 -222.14265 0 196400 -222.14265 -222.14265 -0.18913764 0.21556792 -0.32391635 -0.45906449 -222.14265 0 196500 -222.14265 -222.14265 -0.059221456 0.030794012 -0.21137806 0.0029196839 -222.14265 0 196600 -222.14265 -222.14265 -0.025774946 -0.045840185 -0.0090940555 -0.022390599 -222.14265 0 196700 -222.14265 -222.14265 0.0013569564 0.0028963634 -0.00044112201 0.0016156279 -222.14265 0 196800 -222.14265 -222.14265 7.3134336e-07 6.3718741e-06 2.7612415e-06 -6.9390855e-06 -222.14265 0 196900 -222.14265 -222.14265 6.2421346e-07 3.2347693e-07 1.0115679e-06 5.3759555e-07 -222.14265 0 197000 -222.14265 -222.14265 2.1294091e-09 -5.3555908e-10 6.3896568e-09 5.3412948e-10 -222.14265 0 197100 -222.14265 -222.14265 3.8681986e-10 9.0574262e-10 5.3349587e-10 -2.7877889e-10 -222.14265 0 197200 -222.14265 -222.14265 -2.2412109e-09 -4.904684e-10 -1.7348281e-09 -4.4983363e-09 -222.14265 0 197300 -222.14265 -222.14265 3.4676351e-10 4.5004962e-10 5.5154129e-10 3.8699598e-11 -222.14265 0 197400 -222.14265 -222.14265 5.2442134e-10 9.0497874e-10 7.2472598e-10 -5.6440701e-11 -222.14265 0 197500 -222.14265 -222.14265 1.8688922e-09 1.6934432e-09 1.4379624e-09 2.475271e-09 -222.14265 0 197520 -222.14265 -222.14265 3.4413518e-10 2.2200437e-10 9.1320515e-10 -1.0280398e-10 -222.14265 0 Loop time of 15.3875 on 1 procs for 1533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.142016829 -222.142649418 -222.142649418 Force two-norm initial, final = 0.424758 2.34556e-12 Force max component initial, final = 0.347178 2.01535e-12 Final line search alpha, max atom move = 1 2.01535e-12 Iterations, force evaluations = 1533 3066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.473 | 13.473 | 13.473 | 0.0 | 87.56 Neigh | 0.38039 | 0.38039 | 0.38039 | 0.0 | 2.47 Comm | 0.2572 | 0.2572 | 0.2572 | 0.0 | 1.67 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.00 Modify | 0.0030851 | 0.0030851 | 0.0030851 | 0.0 | 0.02 Other | | 1.274 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 197520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197520 -222.1215 -222.1215 49.318658 -23.270585 59.162913 112.06365 -222.1215 0 197600 -222.12182 -222.12182 -1.0142134 1.1074751 -1.9715642 -2.1785512 -222.12182 0 197700 -222.12183 -222.12183 0.098848701 0.50358898 0.3437543 -0.55079718 -222.12183 0 197800 -222.12183 -222.12183 0.18662586 0.61232647 -0.62947163 0.57702275 -222.12183 0 197900 -222.12183 -222.12183 0.1274891 0.22686232 0.065104819 0.090500154 -222.12183 0 198000 -222.12183 -222.12183 -0.029270548 -0.095259356 -0.030033318 0.037481029 -222.12183 0 198100 -222.12183 -222.12183 -0.0017388059 -0.002564178 -0.0024777062 -0.00017453346 -222.12183 0 198166 -222.12183 -222.12183 -0.0034983051 -0.0064055548 -0.0040851585 -4.2020033e-06 -222.12183 0 Loop time of 6.56597 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.121499851 -222.121826804 -222.121826804 Force two-norm initial, final = 0.289235 2.59701e-05 Force max component initial, final = 0.247332 1.41398e-05 Final line search alpha, max atom move = 1 1.41398e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7081 | 5.7081 | 5.7081 | 0.0 | 86.93 Neigh | 0.18076 | 0.18076 | 0.18076 | 0.0 | 2.75 Comm | 0.17746 | 0.17746 | 0.17746 | 0.0 | 2.70 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.02 Other | | 0.4981 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 198166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198166 -222.11495 -222.11495 7.0020497 -22.166163 13.310485 29.861827 -222.11495 0 198200 -222.11499 -222.11499 4.9315195 10.279597 4.2437401 0.27122128 -222.11499 0 198300 -222.11499 -222.11499 0.79642173 0.67200323 0.62776423 1.0894977 -222.11499 0 198400 -222.11499 -222.11499 -0.12529358 -0.27270516 -0.061068047 -0.042107518 -222.11499 0 198500 -222.11499 -222.11499 -0.076890809 -0.099331613 -0.012649994 -0.11869082 -222.11499 0 198600 -222.11499 -222.11499 0.22064409 0.093487361 0.31655387 0.25189105 -222.11499 0 198700 -222.11499 -222.11499 -0.00023128191 -0.00019658845 -0.00030683073 -0.00019042655 -222.11499 0 198800 -222.11499 -222.11499 7.5026115e-06 3.3284966e-05 -5.0867414e-06 -5.6903906e-06 -222.11499 0 198843 -222.11499 -222.11499 1.6724243e-06 2.4675356e-06 8.1926797e-07 1.7304693e-06 -222.11499 0 Loop time of 6.70333 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.114954441 -222.114989744 -222.114989744 Force two-norm initial, final = 0.0891832 7.05654e-09 Force max component initial, final = 0.0659154 5.44697e-09 Final line search alpha, max atom move = 1 5.44697e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0662 | 6.0662 | 6.0662 | 0.0 | 90.50 Neigh | 0.063332 | 0.063332 | 0.063332 | 0.0 | 0.94 Comm | 0.10331 | 0.10331 | 0.10331 | 0.0 | 1.54 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.042028 | 0.042028 | 0.042028 | 0.0 | 0.63 Other | | 0.4282 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198843 -222.12141 -222.12141 -6.5588601 15.635434 -10.03081 -25.281204 -222.12141 0 198900 -222.12143 -222.12143 0.4091619 -0.68250126 1.2109659 0.69902106 -222.12143 0 199000 -222.12143 -222.12143 -0.55666604 -0.41501796 0.013748009 -1.2687282 -222.12143 0 199100 -222.12143 -222.12143 0.29037334 0.69630255 -0.17410827 0.34892574 -222.12143 0 199200 -222.12143 -222.12143 -0.27243983 -0.33360611 -0.202891 -0.28082237 -222.12143 0 199300 -222.12143 -222.12143 0.010347618 0.013338623 0.021953943 -0.0042497119 -222.12143 0 199341 -222.12143 -222.12143 0.0015076122 0.0083669259 -0.0024044561 -0.0014396333 -222.12143 0 Loop time of 4.93635 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 = -222.121409614 -222.121433541 -222.121433541 Force two-norm initial, final = 0.0708162 2.01674e-05 Force max component initial, final = 0.0558054 1.84683e-05 Final line search alpha, max atom move = 1 1.84683e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5217 | 4.5217 | 4.5217 | 0.0 | 91.60 Neigh | 0.089168 | 0.089168 | 0.089168 | 0.0 | 1.81 Comm | 0.080312 | 0.080312 | 0.080312 | 0.0 | 1.63 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.02 Other | | 0.244 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 199341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199341 -222.14096 -222.14096 -33.755766 31.013065 -48.278912 -84.001451 -222.14096 0 199400 -222.14116 -222.14116 1.2703769 3.0514044 0.16441303 0.59531329 -222.14116 0 199500 -222.14117 -222.14117 -0.87724238 -0.70883943 -1.1085324 -0.81435534 -222.14117 0 199600 -222.14117 -222.14117 -0.2758995 -0.57654164 -0.19959858 -0.051558279 -222.14117 0 199700 -222.14117 -222.14117 -0.80440636 -0.1493524 0.56531065 -2.8291773 -222.14117 0 199800 -222.14117 -222.14117 -0.058069342 0.20220473 -0.28829295 -0.088119808 -222.14117 0 199900 -222.14117 -222.14117 -0.14262128 -0.39437164 0.068371304 -0.1018635 -222.14117 0 200000 -222.14117 -222.14117 -0.030175335 0.017522813 -0.029096068 -0.07895275 -222.14117 0 200100 -222.14117 -222.14117 -9.604811e-05 -0.00089132757 0.0013552929 -0.0007521097 -222.14117 0 200200 -222.14117 -222.14117 2.8094642e-06 3.4031132e-06 2.6100882e-06 2.4151912e-06 -222.14117 0 200300 -222.14117 -222.14117 -9.6476605e-07 -2.5320802e-07 -1.9104492e-06 -7.306409e-07 -222.14117 0 200400 -222.14117 -222.14117 5.2287612e-10 1.8057245e-08 -3.3291524e-09 -1.3159465e-08 -222.14117 0 200475 -222.14117 -222.14117 2.2624487e-09 2.3634649e-09 7.4815584e-09 -3.0576773e-09 -222.14117 0 Loop time of 11.3228 on 1 procs for 1134 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.14096208 -222.141170932 -222.141170932 Force two-norm initial, final = 0.228851 1.98027e-11 Force max component initial, final = 0.18542 1.65138e-11 Final line search alpha, max atom move = 1 1.65138e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.023 | 10.023 | 10.023 | 0.0 | 88.52 Neigh | 0.14205 | 0.14205 | 0.14205 | 0.0 | 1.25 Comm | 0.35382 | 0.35382 | 0.35382 | 0.0 | 3.12 Output | 0.020692 | 0.020692 | 0.020692 | 0.0 | 0.18 Modify | 0.022633 | 0.022633 | 0.022633 | 0.0 | 0.20 Other | | 0.7608 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 44 Dangerous builds = 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 : 200475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200475 -222.17287 -222.17287 -32.497409 86.100805 -57.167369 -126.42566 -222.17287 0 200500 -222.17329 -222.17329 10.88774 11.582458 11.969217 9.1115437 -222.17329 0 200600 -222.17335 -222.17335 0.21156193 0.16876754 0.24568277 0.22023548 -222.17335 0 200700 -222.17335 -222.17335 -0.011284473 0.17308363 0.082852507 -0.28978956 -222.17335 0 200800 -222.17335 -222.17335 -0.0039380486 -0.0044133952 -0.0015512434 -0.0058495071 -222.17335 0 200900 -222.17335 -222.17335 0.048866557 0.039181588 0.057663288 0.049754794 -222.17335 0 201000 -222.17335 -222.17335 2.6468351e-06 1.8002027e-05 2.3604235e-05 -3.3665756e-05 -222.17335 0 201100 -222.17335 -222.17335 5.6649063e-06 7.3660372e-06 4.0819982e-06 5.5466835e-06 -222.17335 0 201200 -222.17335 -222.17335 1.1449898e-08 1.3966647e-08 4.9882608e-09 1.5394786e-08 -222.17335 0 201281 -222.17335 -222.17335 -2.7675628e-08 3.1740459e-08 -5.4179256e-08 -6.0588088e-08 -222.17335 0 Loop time of 8.18087 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 = -222.172866633 -222.173347412 -222.173347412 Force two-norm initial, final = 0.366502 1.93448e-10 Force max component initial, final = 0.279041 1.33734e-10 Final line search alpha, max atom move = 1 1.33734e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.265 | 7.265 | 7.265 | 0.0 | 88.81 Neigh | 0.23901 | 0.23901 | 0.23901 | 0.0 | 2.92 Comm | 0.11525 | 0.11525 | 0.11525 | 0.0 | 1.41 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0017037 | 0.0017037 | 0.0017037 | 0.0 | 0.02 Other | | 0.5596 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 201281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201281 -222.21424 -222.21424 -41.592282 117.96271 -78.598085 -164.14147 -222.21424 0 201300 -222.21495 -222.21495 22.491301 56.848848 -10.490328 21.115383 -222.21495 0 201400 -222.21506 -222.21506 -3.4360398 -3.2396772 -2.0921443 -4.976298 -222.21506 0 201500 -222.21507 -222.21507 0.42976301 -0.15210502 0.32313728 1.1182568 -222.21507 0 201600 -222.21507 -222.21507 0.41449742 0.059471778 0.5807851 0.60323537 -222.21507 0 201700 -222.21507 -222.21507 -0.027127684 -0.052541289 -0.021610706 -0.007231057 -222.21507 0 201800 -222.21507 -222.21507 -1.6959845e-05 -0.00023924602 7.8620258e-05 0.00010974622 -222.21507 0 201867 -222.21507 -222.21507 1.5715621e-06 -4.5737293e-05 5.0190232e-05 2.6174698e-07 -222.21507 0 Loop time of 6.08293 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 = -222.214239975 -222.215066099 -222.215066099 Force two-norm initial, final = 0.486441 1.51221e-07 Force max component initial, final = 0.362254 1.10767e-07 Final line search alpha, max atom move = 1 1.10767e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1747 | 5.1747 | 5.1747 | 0.0 | 85.07 Neigh | 0.26325 | 0.26325 | 0.26325 | 0.0 | 4.33 Comm | 0.14475 | 0.14475 | 0.14475 | 0.0 | 2.38 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.021526 | 0.021526 | 0.021526 | 0.0 | 0.35 Other | | 0.4785 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 74 Dangerous builds = 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 : 201867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201867 -222.26174 -222.26174 -47.015246 145.22182 -98.406506 -187.86105 -222.26174 0 201900 -222.26275 -222.26275 3.4024377 -5.3867719 6.6116688 8.9824161 -222.26275 0 202000 -222.26284 -222.26284 -0.19624296 -4.0192534 1.022074 2.4084505 -222.26284 0 202100 -222.26285 -222.26285 0.20164291 0.12189837 0.51011964 -0.027089287 -222.26285 0 202200 -222.26285 -222.26285 0.04573736 0.34297435 -0.14723266 -0.058529604 -222.26285 0 202300 -222.26285 -222.26285 -0.028357128 0.023154923 -0.026935114 -0.081291192 -222.26285 0 202400 -222.26285 -222.26285 0.0023909314 -0.016511383 0.0024358388 0.021248339 -222.26285 0 202500 -222.26285 -222.26285 -0.00034047019 -0.00075753905 0.00021416426 -0.00047803577 -222.26285 0 202600 -222.26285 -222.26285 -4.3315988e-06 -4.519861e-06 -4.255778e-06 -4.2191575e-06 -222.26285 0 202700 -222.26285 -222.26285 7.0070159e-09 2.2791356e-08 -5.9094933e-08 5.7324624e-08 -222.26285 0 202730 -222.26285 -222.26285 -5.5847563e-11 -5.9591067e-10 -1.380424e-09 1.808792e-09 -222.26285 0 Loop time of 8.8768 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 = -222.261740355 -222.262851145 -222.262851145 Force two-norm initial, final = 0.57594 8.7177e-12 Force max component initial, final = 0.414555 3.99183e-12 Final line search alpha, max atom move = 1 3.99183e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7271 | 7.7271 | 7.7271 | 0.0 | 87.05 Neigh | 0.45407 | 0.45407 | 0.45407 | 0.0 | 5.12 Comm | 0.17626 | 0.17626 | 0.17626 | 0.0 | 1.99 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0017405 | 0.0017405 | 0.0017405 | 0.0 | 0.02 Other | | 0.5173 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 202730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202730 -222.31114 -222.31114 -34.453869 185.81849 -115.68676 -173.49333 -222.31114 0 202800 -222.31222 -222.31222 -0.44618606 -1.8304783 3.8341149 -3.3421948 -222.31222 0 202900 -222.31225 -222.31225 -0.39696831 -3.6222027 1.0494251 1.3818727 -222.31225 0 203000 -222.31225 -222.31225 1.6569789 1.9374379 2.8123478 0.22115084 -222.31225 0 203100 -222.31225 -222.31225 -0.15734485 -0.54931548 -0.24373165 0.3210126 -222.31225 0 203200 -222.31225 -222.31225 0.0008034888 -0.020791121 0.03438746 -0.011185873 -222.31225 0 203300 -222.31225 -222.31225 -7.9374693e-05 0.00093061683 0.00095902024 -0.0021277611 -222.31225 0 203400 -222.31225 -222.31225 -2.7439424e-06 2.5837402e-05 -2.9748585e-05 -4.3206436e-06 -222.31225 0 203500 -222.31225 -222.31225 -1.1376126e-06 -2.2377636e-06 -2.9009728e-06 1.7258987e-06 -222.31225 0 203506 -222.31225 -222.31225 -2.5940157e-08 5.0139664e-09 -3.4520816e-08 -4.8313622e-08 -222.31225 0 Loop time of 8.03683 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.311137332 -222.312252634 -222.312252634 Force two-norm initial, final = 0.624508 1.50225e-10 Force max component initial, final = 0.409996 1.06613e-10 Final line search alpha, max atom move = 1 1.06613e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0289 | 7.0289 | 7.0289 | 0.0 | 87.46 Neigh | 0.34729 | 0.34729 | 0.34729 | 0.0 | 4.32 Comm | 0.25444 | 0.25444 | 0.25444 | 0.0 | 3.17 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.02 Other | | 0.4044 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 203506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203506 -222.35691 -222.35691 -37.453806 190.85898 -128.16567 -175.05473 -222.35691 0 203600 -222.35797 -222.35797 -6.4041065 -19.409178 -6.1761527 6.3730109 -222.35797 0 203700 -222.35798 -222.35798 0.30455396 0.9901305 -0.27286628 0.19639765 -222.35798 0 203800 -222.35798 -222.35798 0.4791234 -0.14828984 0.68843861 0.89722143 -222.35798 0 203900 -222.35798 -222.35798 -0.16953635 -0.28706116 -0.062100079 -0.15944781 -222.35798 0 204000 -222.35798 -222.35798 -0.18157042 -0.16164824 -0.25292107 -0.13014195 -222.35798 0 204100 -222.35798 -222.35798 0.0011783641 -0.07137878 -0.28050442 0.35541829 -222.35798 0 204200 -222.35798 -222.35798 -0.030610285 -0.05873561 -0.11072996 0.077634711 -222.35798 0 204300 -222.35798 -222.35798 9.1830945e-05 0.00081531165 0.0012287572 -0.001768576 -222.35798 0 204400 -222.35798 -222.35798 3.2981126e-07 5.8893148e-06 -6.6419303e-06 1.7420493e-06 -222.35798 0 204457 -222.35798 -222.35798 -4.3669823e-07 -1.0126541e-05 5.8945937e-06 2.9218531e-06 -222.35798 0 Loop time of 9.57304 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 = -222.356911108 -222.35798341 -222.35798341 Force two-norm initial, final = 0.644406 2.6693e-08 Force max component initial, final = 0.421078 2.23313e-08 Final line search alpha, max atom move = 1 2.23313e-08 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3723 | 8.3723 | 8.3723 | 0.0 | 87.46 Neigh | 0.22569 | 0.22569 | 0.22569 | 0.0 | 2.36 Comm | 0.2908 | 0.2908 | 0.2908 | 0.0 | 3.04 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.042649 | 0.042649 | 0.042649 | 0.0 | 0.45 Other | | 0.6413 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 204457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204457 -222.3928 -222.3928 -62.026217 160.05807 -184.96604 -161.17068 -222.3928 0 204500 -222.39362 -222.39362 -3.3300339 -2.2420347 -5.0709782 -2.6770889 -222.39362 0 204600 -222.39366 -222.39366 -0.041039945 0.62313134 0.00052867104 -0.74677985 -222.39366 0 204700 -222.39366 -222.39366 -0.30035138 0.16713148 -0.33043494 -0.73775067 -222.39366 0 204800 -222.39366 -222.39366 0.2404506 0.27207093 0.0086324797 0.44064839 -222.39366 0 204900 -222.39366 -222.39366 -0.06779537 -0.008487945 -0.11569735 -0.079200815 -222.39366 0 204968 -222.39366 -222.39366 -0.010160606 -0.0062460417 -0.015760795 -0.0084749811 -222.39366 0 Loop time of 5.30784 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 = -222.392800118 -222.393662144 -222.393662144 Force two-norm initial, final = 0.651059 4.23803e-05 Force max component initial, final = 0.40803 3.4773e-05 Final line search alpha, max atom move = 1 3.4773e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6429 | 4.6429 | 4.6429 | 0.0 | 87.47 Neigh | 0.24028 | 0.24028 | 0.24028 | 0.0 | 4.53 Comm | 0.13662 | 0.13662 | 0.13662 | 0.0 | 2.57 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.02 Other | | 0.2868 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 204968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204968 -222.40967 -222.40967 -1.7427958 171.76877 -134.21733 -42.779828 -222.40967 0 205000 -222.40988 -222.40988 0.017848555 1.2034284 -0.50022603 -0.64965667 -222.40988 0 205100 -222.40989 -222.40989 -5.4996278 -7.7108621 -2.6781964 -6.1098249 -222.40989 0 205200 -222.4099 -222.4099 0.10760092 -0.0385987 0.22353008 0.13787137 -222.4099 0 205300 -222.4099 -222.4099 0.011576711 0.053689811 0.018967573 -0.037927251 -222.4099 0 205400 -222.4099 -222.4099 -2.6681327e-05 -0.00081987748 0.00051710845 0.00022272505 -222.4099 0 205500 -222.4099 -222.4099 1.5975933e-05 0.00014112655 -0.00010274445 9.5456971e-06 -222.4099 0 205600 -222.4099 -222.4099 3.8822168e-06 5.0894994e-06 3.0678942e-06 3.4892567e-06 -222.4099 0 205700 -222.4099 -222.4099 -8.9803076e-08 -4.9797053e-08 -1.0126843e-07 -1.1834374e-07 -222.4099 0 205800 -222.4099 -222.4099 -7.7236916e-11 1.5046747e-09 -1.2442648e-09 -4.9212063e-10 -222.4099 0 205843 -222.4099 -222.4099 9.2022251e-10 1.0594686e-08 -1.1330875e-10 -7.7207094e-09 -222.4099 0 Loop time of 8.74208 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 = -222.40967124 -222.409896121 -222.409896121 Force two-norm initial, final = 0.491252 3.01842e-11 Force max component initial, final = 0.37886 2.33607e-11 Final line search alpha, max atom move = 1 2.33607e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7137 | 7.7137 | 7.7137 | 0.0 | 88.24 Neigh | 0.099239 | 0.099239 | 0.099239 | 0.0 | 1.14 Comm | 0.17299 | 0.17299 | 0.17299 | 0.0 | 1.98 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0017836 | 0.0017836 | 0.0017836 | 0.0 | 0.02 Other | | 0.754 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 205843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205843 -222.4003 -222.4003 -3.7644667 119.50964 -145.20125 14.398214 -222.4003 0 205900 -222.4004 -222.4004 -0.99435823 -0.69750466 -0.92448191 -1.3610881 -222.4004 0 206000 -222.4004 -222.4004 -0.10100277 -0.12818464 -0.1181936 -0.056630074 -222.4004 0 206100 -222.4004 -222.4004 0.018073432 -0.059901283 0.088564507 0.025557072 -222.4004 0 206200 -222.4004 -222.4004 0.00075969567 -0.0025656002 0.0051790175 -0.00033433026 -222.4004 0 206238 -222.4004 -222.4004 -0.0055818262 -0.0043374401 -0.006091696 -0.0063163424 -222.4004 0 Loop time of 3.92467 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 = -222.400297371 -222.400398407 -222.400398407 Force two-norm initial, final = 0.416554 2.30344e-05 Force max component initial, final = 0.320259 1.39311e-05 Final line search alpha, max atom move = 1 1.39311e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5702 | 3.5702 | 3.5702 | 0.0 | 90.97 Neigh | 0.061995 | 0.061995 | 0.061995 | 0.0 | 1.58 Comm | 0.092485 | 0.092485 | 0.092485 | 0.0 | 2.36 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.00 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.02 Other | | 0.1991 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206238 -222.36173 -222.36173 52.170557 120.62157 -117.8258 153.7159 -222.36173 0 206300 -222.36249 -222.36249 -7.8462512 -10.171093 -12.071045 -1.2966164 -222.36249 0 206400 -222.36251 -222.36251 -0.15017118 -0.65863973 -0.30836648 0.51649265 -222.36251 0 206500 -222.36251 -222.36251 0.31848595 0.48547826 0.32731633 0.14266325 -222.36251 0 206600 -222.36251 -222.36251 0.16027263 0.27530074 0.11231556 0.093201591 -222.36251 0 206700 -222.36251 -222.36251 6.2456615e-05 0.054183724 -0.024068645 -0.029927709 -222.36251 0 206800 -222.36251 -222.36251 -5.9105492e-05 0.0008296234 -0.0032659023 0.0022589624 -222.36251 0 206898 -222.36251 -222.36251 1.2978753e-05 -5.8858779e-05 -0.00016876699 0.00026656203 -222.36251 0 Loop time of 6.69635 on 1 procs for 660 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.361725181 -222.362514944 -222.362514944 Force two-norm initial, final = 0.510461 1.42586e-06 Force max component initial, final = 0.339036 5.87905e-07 Final line search alpha, max atom move = 1 5.87905e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8776 | 5.8776 | 5.8776 | 0.0 | 87.77 Neigh | 0.12707 | 0.12707 | 0.12707 | 0.0 | 1.90 Comm | 0.22663 | 0.22663 | 0.22663 | 0.0 | 3.38 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.02 Other | | 0.4635 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206898 -222.29471 -222.29471 66.919961 51.905181 -117.81227 266.66697 -222.29471 0 206900 -222.29487 -222.29487 20.518081 30.527636 42.601366 -11.574757 -222.29487 0 207000 -222.29683 -222.29683 2.3533937 0.70786783 3.8452916 2.5070218 -222.29683 0 207100 -222.29684 -222.29684 0.31246012 -1.4608518 1.0603936 1.3378386 -222.29684 0 207200 -222.29684 -222.29684 0.24442458 0.5827565 0.61226607 -0.46174881 -222.29684 0 207300 -222.29684 -222.29684 -0.016921238 0.001141624 -0.048754998 -0.0031503389 -222.29684 0 207400 -222.29684 -222.29684 0.0013111049 0.0027985202 -0.0014275911 0.0025623856 -222.29684 0 207440 -222.29684 -222.29684 2.4815834e-07 2.3093725e-05 2.2957409e-06 -2.4644991e-05 -222.29684 0 Loop time of 5.59172 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 = -222.294712361 -222.296843226 -222.296843226 Force two-norm initial, final = 0.66911 1.08573e-07 Force max component initial, final = 0.588236 5.43565e-08 Final line search alpha, max atom move = 1 5.43565e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8799 | 4.8799 | 4.8799 | 0.0 | 87.27 Neigh | 0.18904 | 0.18904 | 0.18904 | 0.0 | 3.38 Comm | 0.1009 | 0.1009 | 0.1009 | 0.0 | 1.80 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.02 Other | | 0.4206 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 60 Dangerous builds = 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 : 207440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207440 -222.20338 -222.20338 92.449125 -0.08834149 -97.709508 375.14522 -222.20338 0 207500 -222.20728 -222.20728 -6.6816428 -9.6961602 -28.812612 18.463844 -222.20728 0 207600 -222.20736 -222.20736 -1.1598785 -2.6280721 -0.82722309 -0.024340459 -222.20736 0 207700 -222.20737 -222.20737 -0.13954288 -0.37682077 0.06709223 -0.10890011 -222.20737 0 207800 -222.20737 -222.20737 -0.01872474 -0.077045899 0.013867239 0.0070044411 -222.20737 0 207900 -222.20737 -222.20737 0.017831606 -0.016559758 0.010649598 0.059404977 -222.20737 0 208000 -222.20737 -222.20737 0.010993005 0.026580638 0.020023871 -0.013625495 -222.20737 0 208100 -222.20737 -222.20737 0.014094932 -0.013074272 -0.011168967 0.066528035 -222.20737 0 208200 -222.20737 -222.20737 -0.01694408 -0.025486017 0.010627714 -0.035973937 -222.20737 0 208300 -222.20737 -222.20737 -0.00031597716 0.00053522259 -0.0016918739 0.00020871982 -222.20737 0 208374 -222.20737 -222.20737 -1.8690532e-05 4.9736292e-05 6.4106177e-05 -0.00016991406 -222.20737 0 Loop time of 9.51748 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.203375995 -222.207366109 -222.207366109 Force two-norm initial, final = 0.878538 5.29589e-07 Force max component initial, final = 0.827662 3.74805e-07 Final line search alpha, max atom move = 1 3.74805e-07 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.408 | 8.408 | 8.408 | 0.0 | 88.34 Neigh | 0.3064 | 0.3064 | 0.3064 | 0.0 | 3.22 Comm | 0.25502 | 0.25502 | 0.25502 | 0.0 | 2.68 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0019281 | 0.0019281 | 0.0019281 | 0.0 | 0.02 Other | | 0.5459 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 78 Dangerous builds = 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 : 208374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208374 -222.09366 -222.09366 113.65547 -42.333841 -77.466403 460.76666 -222.09366 0 208400 -222.09889 -222.09889 -7.2498059 3.7348626 -12.238189 -13.246092 -222.09889 0 208500 -222.09942 -222.09942 -2.4797398 -2.050408 -4.9089198 -0.47989149 -222.09942 0 208600 -222.09943 -222.09943 0.88922969 0.4155909 1.0609946 1.1911036 -222.09943 0 208700 -222.09943 -222.09943 0.71141845 0.46051166 0.61799093 1.0557528 -222.09943 0 208800 -222.09943 -222.09943 0.1203248 0.21554429 0.062091649 0.083338467 -222.09943 0 208900 -222.09943 -222.09943 0.022185164 0.060029095 0.020243025 -0.01371663 -222.09943 0 209000 -222.09943 -222.09943 -0.001708772 -0.0019439241 -0.001070255 -0.0021121369 -222.09943 0 209100 -222.09943 -222.09943 0.00023318771 0.00024631677 0.00031580066 0.00013744569 -222.09943 0 209200 -222.09943 -222.09943 -1.0723497e-07 -9.8406128e-08 -9.1328267e-08 -1.3197051e-07 -222.09943 0 209245 -222.09943 -222.09943 1.4522114e-09 1.6239361e-09 2.0852902e-09 6.4740793e-10 -222.09943 0 Loop time of 9.00129 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 = -222.093659562 -222.099428082 -222.099428082 Force two-norm initial, final = 1.06352 9.61719e-12 Force max component initial, final = 1.0168 4.60331e-12 Final line search alpha, max atom move = 1 4.60331e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6583 | 7.6583 | 7.6583 | 0.0 | 85.08 Neigh | 0.39796 | 0.39796 | 0.39796 | 0.0 | 4.42 Comm | 0.274 | 0.274 | 0.274 | 0.0 | 3.04 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.0018103 | 0.0018103 | 0.0018103 | 0.0 | 0.02 Other | | 0.6689 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 209245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209245 -221.97392 -221.97392 126.98241 -76.274024 -58.235203 515.45645 -221.97392 0 209300 -221.98065 -221.98065 16.821173 36.269409 -1.7674535 15.961564 -221.98065 0 209400 -221.98088 -221.98088 -0.047269827 2.2767124 -0.86424068 -1.5542812 -221.98088 0 209500 -221.98088 -221.98088 0.45029376 1.0554683 0.20753539 0.087877608 -221.98088 0 209600 -221.98088 -221.98088 0.0048297991 0.041780483 0.017655697 -0.044946783 -221.98088 0 209700 -221.98088 -221.98088 0.093828217 -0.023791258 0.11813383 0.18714208 -221.98088 0 209800 -221.98088 -221.98088 0.0030268305 -0.0072002197 -0.0023487762 0.018629487 -221.98088 0 209900 -221.98088 -221.98088 0.0019103101 0.0095226854 0.011889371 -0.015681126 -221.98088 0 210000 -221.98088 -221.98088 0.00087286413 0.0016330525 0.0016849666 -0.00069942671 -221.98088 0 210040 -221.98088 -221.98088 2.8976976e-08 -3.9293047e-07 8.0282724e-07 -3.2296585e-07 -221.98088 0 Loop time of 8.26356 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 = -221.97392472 -221.98088167 -221.98088167 Force two-norm initial, final = 1.18816 9.67328e-09 Force max component initial, final = 1.13783 2.083e-09 Final line search alpha, max atom move = 1 2.083e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8676 | 6.8676 | 6.8676 | 0.0 | 83.11 Neigh | 0.4014 | 0.4014 | 0.4014 | 0.0 | 4.86 Comm | 0.27568 | 0.27568 | 0.27568 | 0.0 | 3.34 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0016317 | 0.0016317 | 0.0016317 | 0.0 | 0.02 Other | | 0.7169 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 210040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210040 -221.85193 -221.85193 132.20631 -99.525227 -41.845704 537.98985 -221.85193 0 210100 -221.85907 -221.85907 -3.346329 -25.328446 19.728961 -4.4395022 -221.85907 0 210200 -221.85926 -221.85926 0.19524216 0.66223663 -1.7413091 1.6647989 -221.85926 0 210300 -221.85927 -221.85927 0.51826404 0.89740825 0.41554227 0.24184159 -221.85927 0 210400 -221.85927 -221.85927 -1.1569384 -1.2670049 -1.6199389 -0.58387133 -221.85927 0 210500 -221.85927 -221.85927 0.0008617908 0.0241107 0.032659973 -0.0541853 -221.85927 0 210600 -221.85927 -221.85927 -0.0016510237 -0.013649087 -0.019808397 0.028504413 -221.85927 0 210700 -221.85927 -221.85927 -0.014144513 -0.037215539 -0.023038756 0.017820756 -221.85927 0 210800 -221.85927 -221.85927 -2.9735252e-05 -0.0010294698 0.00030169154 0.00063857254 -221.85927 0 210900 -221.85927 -221.85927 9.6462999e-08 1.6956289e-07 1.7590143e-07 -5.6075322e-08 -221.85927 0 210981 -221.85927 -221.85927 1.7302079e-08 3.4545456e-08 2.951977e-08 -1.215899e-08 -221.85927 0 Loop time of 9.76768 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.851928236 -221.859269919 -221.859269919 Force two-norm initial, final = 1.24285 1.04246e-10 Force max component initial, final = 1.18797 7.6326e-11 Final line search alpha, max atom move = 1 7.6326e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.424 | 8.424 | 8.424 | 0.0 | 86.24 Neigh | 0.47168 | 0.47168 | 0.47168 | 0.0 | 4.83 Comm | 0.28188 | 0.28188 | 0.28188 | 0.0 | 2.89 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0019474 | 0.0019474 | 0.0019474 | 0.0 | 0.02 Other | | 0.5879 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210981 -221.73385 -221.73385 130.36541 -111.79113 -28.699396 531.58675 -221.73385 0 211000 -221.7399 -221.7399 -66.822283 -145.59302 87.587658 -142.46149 -221.7399 0 211100 -221.74081 -221.74081 9.1709927 0.27186716 20.442473 6.7986377 -221.74081 0 211200 -221.74083 -221.74083 0.2843523 0.25974199 0.35624948 0.23706544 -221.74083 0 211300 -221.74083 -221.74083 -0.080298844 -0.051446035 -0.10217216 -0.087278337 -221.74083 0 211400 -221.74083 -221.74083 -0.0020718525 0.0034910264 -0.0054885211 -0.0042180628 -221.74083 0 211500 -221.74083 -221.74083 -0.00089156812 0.00047958805 -0.00038449362 -0.0027697988 -221.74083 0 211600 -221.74083 -221.74083 -4.4015412e-05 -0.000154121 0.00014661934 -0.00012454457 -221.74083 0 211700 -221.74083 -221.74083 -3.5386791e-06 -4.9446333e-06 -1.1395584e-06 -4.5318455e-06 -221.74083 0 211717 -221.74083 -221.74083 1.8127786e-08 7.9855573e-08 5.8742081e-08 -8.4214297e-08 -221.74083 0 Loop time of 7.67887 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.733850501 -221.740833691 -221.740833691 Force two-norm initial, final = 1.23155 2.70067e-09 Force max component initial, final = 1.17427 6.79126e-10 Final line search alpha, max atom move = 1 6.79126e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5109 | 6.5109 | 6.5109 | 0.0 | 84.79 Neigh | 0.33321 | 0.33321 | 0.33321 | 0.0 | 4.34 Comm | 0.12273 | 0.12273 | 0.12273 | 0.0 | 1.60 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 0.02 Other | | 0.7102 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 211717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211717 -221.62448 -221.62448 108.82764 -144.14627 -24.872776 495.50196 -221.62448 0 211800 -221.63034 -221.63034 15.959278 12.390098 7.7032835 27.784453 -221.63034 0 211900 -221.6305 -221.6305 -0.70720105 -2.8425945 0.6573939 0.063597395 -221.6305 0 212000 -221.6305 -221.6305 -0.83465637 -1.7955123 -0.87486781 0.16641099 -221.6305 0 212100 -221.6305 -221.6305 -0.60473795 -0.28106734 -0.081762536 -1.451384 -221.6305 0 212200 -221.6305 -221.6305 -0.001335177 0.0010420653 0.0013444815 -0.0063920776 -221.6305 0 212288 -221.6305 -221.6305 0.0030141932 0.0040816231 0.0033676935 0.0015932632 -221.6305 0 Loop time of 6.22459 on 1 procs for 571 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.624478192 -221.630499436 -221.630499436 Force two-norm initial, final = 1.16838 1.23982e-05 Force max component initial, final = 1.09497 9.02461e-06 Final line search alpha, max atom move = 1 9.02461e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2191 | 5.2191 | 5.2191 | 0.0 | 83.85 Neigh | 0.53394 | 0.53394 | 0.53394 | 0.0 | 8.58 Comm | 0.12658 | 0.12658 | 0.12658 | 0.0 | 2.03 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.017385 | 0.017385 | 0.017385 | 0.0 | 0.28 Other | | 0.3274 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 140 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212288 -221.52731 -221.52731 103.08959 -125.91701 -15.025069 450.21086 -221.52731 0 212300 -221.53116 -221.53116 10.395332 23.94281 6.8022989 0.44088825 -221.53116 0 212400 -221.53213 -221.53213 -4.3632962 -0.52324744 -7.8041555 -4.7624856 -221.53213 0 212500 -221.53215 -221.53215 -0.13675542 -0.079748208 0.30242797 -0.63294601 -221.53215 0 212600 -221.53215 -221.53215 0.00461802 -0.045303324 -0.0038326244 0.062990008 -221.53215 0 212700 -221.53215 -221.53215 2.7025289e-05 0.0032567637 -0.0046425316 0.0014668437 -221.53215 0 212775 -221.53215 -221.53215 0.004878756 0.0028058575 0.0042812772 0.0075491334 -221.53215 0 Loop time of 5.18573 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.527313246 -221.532146211 -221.532146211 Force two-norm initial, final = 1.0577 2.08122e-05 Force max component initial, final = 0.995237 1.66864e-05 Final line search alpha, max atom move = 1 1.66864e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3421 | 4.3421 | 4.3421 | 0.0 | 83.73 Neigh | 0.27087 | 0.27087 | 0.27087 | 0.0 | 5.22 Comm | 0.20229 | 0.20229 | 0.20229 | 0.0 | 3.90 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.02 Other | | 0.3693 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 212775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212775 -221.44378 -221.44378 81.588784 -112.50791 -12.878828 370.15309 -221.44378 0 212800 -221.44705 -221.44705 -26.179715 -24.527284 -47.994134 -6.0177279 -221.44705 0 212900 -221.4473 -221.4473 -3.2790596 -1.7060321 -4.8552228 -3.2759239 -221.4473 0 213000 -221.44732 -221.44732 0.99157326 1.1673755 2.6240702 -0.81672593 -221.44732 0 213100 -221.44732 -221.44732 -0.10142803 0.065262301 0.8229403 -1.1924867 -221.44732 0 213200 -221.44732 -221.44732 0.024989252 0.017465321 0.003698659 0.053803775 -221.44732 0 213300 -221.44732 -221.44732 -0.0087900453 -0.0014574741 -0.013523458 -0.011389203 -221.44732 0 213400 -221.44732 -221.44732 -0.0021444165 -0.0036136344 -0.0012065968 -0.0016130183 -221.44732 0 213500 -221.44732 -221.44732 -1.6869753e-05 -1.6689989e-05 -1.6740061e-05 -1.7179207e-05 -221.44732 0 213576 -221.44732 -221.44732 -1.2972066e-08 -6.4020694e-09 -1.2050029e-08 -2.04641e-08 -221.44732 0 Loop time of 8.56257 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.443781046 -221.447324141 -221.447324141 Force two-norm initial, final = 0.876715 8.76485e-11 Force max component initial, final = 0.818526 4.52498e-11 Final line search alpha, max atom move = 1 4.52498e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2301 | 7.2301 | 7.2301 | 0.0 | 84.44 Neigh | 0.58253 | 0.58253 | 0.58253 | 0.0 | 6.80 Comm | 0.13628 | 0.13628 | 0.13628 | 0.0 | 1.59 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.0016487 | 0.0016487 | 0.0016487 | 0.0 | 0.02 Other | | 0.6117 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 160 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213576 -221.3756 -221.3756 57.562988 -109.3028 -14.208856 296.20063 -221.3756 0 213600 -221.37766 -221.37766 24.431628 -12.159066 3.6548786 81.799071 -221.37766 0 213700 -221.37784 -221.37784 -1.2826088 -0.069423438 -6.0587303 2.2803273 -221.37784 0 213800 -221.37784 -221.37784 -0.072158499 -0.11529015 -0.092749286 -0.0084360571 -221.37784 0 213900 -221.37784 -221.37784 0.05239796 -0.12246704 -0.056423864 0.33608479 -221.37784 0 214000 -221.37784 -221.37784 -0.042887494 -0.085491914 -0.17288092 0.12971035 -221.37784 0 214100 -221.37784 -221.37784 -0.047434963 -0.031119086 -0.018983569 -0.092202233 -221.37784 0 214200 -221.37784 -221.37784 0.0057181422 0.0099393239 0.0018434257 0.005371677 -221.37784 0 214232 -221.37784 -221.37784 -0.0063165395 -0.0046271871 -0.0070398601 -0.0072825713 -221.37784 0 Loop time of 6.8492 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.375603269 -221.377842131 -221.377842131 Force two-norm initial, final = 0.715529 2.50038e-05 Force max component initial, final = 0.655192 1.61077e-05 Final line search alpha, max atom move = 1 1.61077e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9561 | 5.9561 | 5.9561 | 0.0 | 86.96 Neigh | 0.2571 | 0.2571 | 0.2571 | 0.0 | 3.75 Comm | 0.14711 | 0.14711 | 0.14711 | 0.0 | 2.15 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 0.02 Other | | 0.4873 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 214232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214232 -221.32396 -221.32396 38.46654 -91.896473 -12.952409 220.2485 -221.32396 0 214300 -221.32519 -221.32519 -5.2394524 0.34174797 -7.7822375 -8.2778678 -221.32519 0 214400 -221.32521 -221.32521 0.031691587 0.20090478 0.32671324 -0.43254326 -221.32521 0 214500 -221.32521 -221.32521 -0.12640103 -0.27040452 -0.47507101 0.36627245 -221.32521 0 214600 -221.32521 -221.32521 0.28263631 1.0051035 -0.41668737 0.25949276 -221.32521 0 214700 -221.32521 -221.32521 0.14782209 0.24464439 0.011715484 0.1871064 -221.32521 0 214800 -221.32521 -221.32521 -0.00029884882 0.0078686547 -0.0035807445 -0.0051844567 -221.32521 0 214893 -221.32521 -221.32521 -0.0030340393 -0.011466097 0.0018734873 0.00049049238 -221.32521 0 Loop time of 6.84632 on 1 procs for 661 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.323963658 -221.325212137 -221.325212137 Force two-norm initial, final = 0.541009 2.58789e-05 Force max component initial, final = 0.487285 2.53742e-05 Final line search alpha, max atom move = 1 2.53742e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9764 | 5.9764 | 5.9764 | 0.0 | 87.29 Neigh | 0.24949 | 0.24949 | 0.24949 | 0.0 | 3.64 Comm | 0.22422 | 0.22422 | 0.22422 | 0.0 | 3.28 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0013912 | 0.0013912 | 0.0013912 | 0.0 | 0.02 Other | | 0.3946 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 214893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214893 -221.2887 -221.2887 40.27692 -46.052916 -1.1995343 168.08321 -221.2887 0 214900 -221.28915 -221.28915 -5.7658241 -9.9134959 -3.7418694 -3.642107 -221.28915 0 215000 -221.28936 -221.28936 -0.13915444 -0.11578009 -0.035543057 -0.26614019 -221.28936 0 215100 -221.28937 -221.28937 0.12334109 0.077757606 0.14874135 0.1435243 -221.28937 0 215200 -221.28937 -221.28937 0.004519061 0.010831111 0.012511308 -0.0097852351 -221.28937 0 215300 -221.28937 -221.28937 0.00049916011 -0.0074880739 0.0095420735 -0.00055651923 -221.28937 0 215400 -221.28937 -221.28937 5.1946887e-06 4.4455303e-06 5.9881553e-06 5.1503805e-06 -221.28937 0 215500 -221.28937 -221.28937 5.1531722e-10 2.3138164e-08 -1.5516879e-08 -6.0753329e-09 -221.28937 0 215566 -221.28937 -221.28937 -3.6338962e-09 4.871093e-09 -8.039902e-09 -7.7328798e-09 -221.28937 0 Loop time of 6.93722 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 = -221.288696532 -221.289366184 -221.289366184 Force two-norm initial, final = 0.394083 2.7068e-11 Force max component initial, final = 0.371927 1.77922e-11 Final line search alpha, max atom move = 1 1.77922e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8009 | 5.8009 | 5.8009 | 0.0 | 83.62 Neigh | 0.27264 | 0.27264 | 0.27264 | 0.0 | 3.93 Comm | 0.20008 | 0.20008 | 0.20008 | 0.0 | 2.88 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.021731 | 0.021731 | 0.021731 | 0.0 | 0.31 Other | | 0.6417 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 215566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215566 -221.26995 -221.26995 35.348277 -8.1945576 2.5944918 111.6449 -221.26995 0 215600 -221.27018 -221.27018 0.68920027 0.16717931 -0.60908753 2.509509 -221.27018 0 215700 -221.27019 -221.27019 1.2256934 0.26384996 2.0206697 1.3925603 -221.27019 0 215800 -221.27019 -221.27019 0.52169871 -0.13368183 0.74198166 0.95679628 -221.27019 0 215900 -221.2702 -221.2702 0.11859493 0.2002746 0.2035313 -0.048021119 -221.2702 0 216000 -221.2702 -221.2702 0.01116191 -0.00085903161 -0.00079058551 0.035135346 -221.2702 0 216100 -221.2702 -221.2702 0.00071385815 0.00037890881 0.00095302388 0.00080964175 -221.2702 0 216131 -221.2702 -221.2702 -1.8483944e-05 0.00035442505 -0.00030797228 -0.00010190459 -221.2702 0 Loop time of 5.73221 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 = -221.269952553 -221.270196314 -221.270196314 Force two-norm initial, final = 0.251969 1.14266e-06 Force max component initial, final = 0.247076 7.8445e-07 Final line search alpha, max atom move = 1 7.8445e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0487 | 5.0487 | 5.0487 | 0.0 | 88.08 Neigh | 0.10067 | 0.10067 | 0.10067 | 0.0 | 1.76 Comm | 0.084323 | 0.084323 | 0.084323 | 0.0 | 1.47 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.02 Other | | 0.4971 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 216131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216131 -221.26824 -221.26824 16.017068 13.87611 3.2490046 30.926088 -221.26824 0 216200 -221.26828 -221.26828 0.97662383 2.6915733 -2.1547937 2.3930919 -221.26828 0 216300 -221.26828 -221.26828 -0.053589026 0.035329585 -0.24021897 0.044122313 -221.26828 0 216400 -221.26828 -221.26828 0.003206019 0.0081198245 -0.010303172 0.011801405 -221.26828 0 216499 -221.26828 -221.26828 -0.00014040439 -0.0046548795 0.0038452644 0.00038840199 -221.26828 0 Loop time of 3.76779 on 1 procs for 368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.268235668 -221.26828021 -221.26828021 Force two-norm initial, final = 0.0770085 1.34517e-05 Force max component initial, final = 0.0684485 1.03029e-05 Final line search alpha, max atom move = 1 1.03029e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2026 | 3.2026 | 3.2026 | 0.0 | 85.00 Neigh | 0.13619 | 0.13619 | 0.13619 | 0.0 | 3.61 Comm | 0.097038 | 0.097038 | 0.097038 | 0.0 | 2.58 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.00 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.02 Other | | 0.3311 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 216499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216499 -221.28388 -221.28388 -17.312352 27.67027 -7.0429411 -72.564385 -221.28388 0 216500 -221.28388 -221.28388 10.268734 17.031335 6.3278024 7.4470636 -221.28388 0 216600 -221.28401 -221.28401 0.35574756 0.68967648 0.51604474 -0.13847855 -221.28401 0 216700 -221.28401 -221.28401 0.10040317 0.31538665 -0.081158629 0.06698149 -221.28401 0 216800 -221.28401 -221.28401 0.0039884148 0.0099594005 -0.002104389 0.0041102329 -221.28401 0 216900 -221.28401 -221.28401 0.00081917919 -0.0093729353 0.0091882709 0.002642202 -221.28401 0 216967 -221.28401 -221.28401 -0.00031314335 0.00054911183 -0.0027747604 0.0012862185 -221.28401 0 Loop time of 4.72623 on 1 procs for 468 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.283875545 -221.284014947 -221.284014947 Force two-norm initial, final = 0.176336 6.98832e-06 Force max component initial, final = 0.160613 6.14142e-06 Final line search alpha, max atom move = 1 6.14142e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2721 | 4.2721 | 4.2721 | 0.0 | 90.39 Neigh | 0.16485 | 0.16485 | 0.16485 | 0.0 | 3.49 Comm | 0.092156 | 0.092156 | 0.092156 | 0.0 | 1.95 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.02 Other | | 0.196 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 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 : 216967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216967 -221.31679 -221.31679 -36.479425 48.201859 -6.7089022 -150.93123 -221.31679 0 217000 -221.31731 -221.31731 2.2299524 4.0629227 0.22081586 2.4061187 -221.31731 0 217100 -221.31735 -221.31735 -0.42003005 2.6221158 -0.71207953 -3.1701264 -221.31735 0 217200 -221.31735 -221.31735 -0.36534554 -0.78734221 -0.56897544 0.26028104 -221.31735 0 217300 -221.31735 -221.31735 0.34347902 0.59774393 0.43478272 -0.0020896039 -221.31735 0 217400 -221.31735 -221.31735 -0.11473415 -0.0082815592 -0.47829018 0.14236927 -221.31735 0 217500 -221.31735 -221.31735 0.0039652192 0.00051861009 0.0049043046 0.0064727428 -221.31735 0 217587 -221.31735 -221.31735 -0.00058348258 3.3515183e-05 -0.00069298783 -0.0010909751 -221.31735 0 Loop time of 6.38936 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.316789787 -221.317353855 -221.317353855 Force two-norm initial, final = 0.358335 2.86901e-06 Force max component initial, final = 0.334049 2.41465e-06 Final line search alpha, max atom move = 1 2.41465e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4659 | 5.4659 | 5.4659 | 0.0 | 85.55 Neigh | 0.24053 | 0.24053 | 0.24053 | 0.0 | 3.76 Comm | 0.14078 | 0.14078 | 0.14078 | 0.0 | 2.20 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.02 Other | | 0.5406 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 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 : 217587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217587 -221.36692 -221.36692 -48.224812 71.749711 6.413752 -222.8379 -221.36692 0 217600 -221.36792 -221.36792 4.8743905 1.9201305 5.9552689 6.7477721 -221.36792 0 217700 -221.36814 -221.36814 2.1046875 6.4896941 2.3930628 -2.5686942 -221.36814 0 217800 -221.36815 -221.36815 1.0822629 0.43187582 1.5509851 1.2639278 -221.36815 0 217900 -221.36815 -221.36815 0.1440858 -0.19851983 0.36144089 0.26933633 -221.36815 0 218000 -221.36815 -221.36815 -0.10954984 0.18472929 -0.22008843 -0.2932904 -221.36815 0 218100 -221.36815 -221.36815 -0.012983877 -0.027160598 -0.013926257 0.0021352228 -221.36815 0 218200 -221.36815 -221.36815 -0.051934198 -0.032922161 -0.059983263 -0.062897169 -221.36815 0 218300 -221.36815 -221.36815 4.798029e-05 -0.00094237615 0.00081201719 0.00027429983 -221.36815 0 218400 -221.36815 -221.36815 7.8125524e-07 -3.6210812e-06 5.3999071e-06 5.6493984e-07 -221.36815 0 218500 -221.36815 -221.36815 8.983291e-08 1.5034687e-07 2.5298815e-08 9.3853045e-08 -221.36815 0 218560 -221.36815 -221.36815 -3.8024492e-09 -7.0378613e-09 -2.1624899e-09 -2.2069965e-09 -221.36815 0 Loop time of 10.0057 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.366924793 -221.368148469 -221.368148469 Force two-norm initial, final = 0.52898 3.07731e-11 Force max component initial, final = 0.493135 1.55706e-11 Final line search alpha, max atom move = 1 1.55706e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6477 | 8.6477 | 8.6477 | 0.0 | 86.43 Neigh | 0.47299 | 0.47299 | 0.47299 | 0.0 | 4.73 Comm | 0.23339 | 0.23339 | 0.23339 | 0.0 | 2.33 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0020659 | 0.0020659 | 0.0020659 | 0.0 | 0.02 Other | | 0.6492 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 97 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 : 218560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218560 -221.43315 -221.43315 -64.936223 87.920516 7.7700449 -290.49923 -221.43315 0 218600 -221.43512 -221.43512 3.3128477 -5.7041149 22.378963 -6.7363046 -221.43512 0 218700 -221.43526 -221.43526 3.3641523 -1.1080499 13.916812 -2.7163057 -221.43526 0 218800 -221.43529 -221.43529 -0.61384001 -0.79102619 -0.43889834 -0.6115955 -221.43529 0 218900 -221.43529 -221.43529 0.0044247175 0.066537049 -0.041730243 -0.011532654 -221.43529 0 219000 -221.43529 -221.43529 -0.0026348615 -0.023783403 0.010118745 0.0057600739 -221.43529 0 219100 -221.43529 -221.43529 -5.2861552e-05 -0.00018771681 0.00011666825 -8.7536096e-05 -221.43529 0 219200 -221.43529 -221.43529 -2.4366717e-07 -1.0665105e-06 -6.7688369e-09 3.4227785e-07 -221.43529 0 219300 -221.43529 -221.43529 4.0606971e-08 1.9959851e-08 6.5302729e-08 3.6558331e-08 -221.43529 0 219400 -221.43529 -221.43529 -6.1109268e-10 -8.7780005e-10 -2.1095773e-10 -7.4452027e-10 -221.43529 0 219419 -221.43529 -221.43529 2.435103e-11 -6.6744341e-10 -7.9107991e-10 1.5315764e-09 -221.43529 0 Loop time of 9.10864 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.433151077 -221.435286482 -221.435286482 Force two-norm initial, final = 0.686161 4.58276e-12 Force max component initial, final = 0.642756 3.38895e-12 Final line search alpha, max atom move = 1 3.38895e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5659 | 7.5659 | 7.5659 | 0.0 | 83.06 Neigh | 0.59515 | 0.59515 | 0.59515 | 0.0 | 6.53 Comm | 0.21171 | 0.21171 | 0.21171 | 0.0 | 2.32 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.0018287 | 0.0018287 | 0.0018287 | 0.0 | 0.02 Other | | 0.7337 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 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 : 219419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219419 -221.51415 -221.51415 -86.315448 89.551565 6.2680463 -354.76596 -221.51415 0 219500 -221.51736 -221.51736 28.685562 31.690547 30.820745 23.545393 -221.51736 0 219600 -221.5174 -221.5174 0.79441927 0.14662604 1.7428348 0.49379693 -221.5174 0 219700 -221.5174 -221.5174 0.31769486 0.17706569 0.66635483 0.10966407 -221.5174 0 219800 -221.5174 -221.5174 -0.0061139862 -0.020764911 0.005709114 -0.0032861619 -221.5174 0 219900 -221.5174 -221.5174 -0.00015978129 -0.00031602245 0.0001082106 -0.00027153202 -221.5174 0 220000 -221.5174 -221.5174 2.4654659e-07 -5.0549659e-05 5.452419e-05 -3.2348918e-06 -221.5174 0 220019 -221.5174 -221.5174 -0.00010663815 0.00015332167 0.00028628742 -0.00075952354 -221.5174 0 Loop time of 6.24174 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.514146076 -221.517397809 -221.517397809 Force two-norm initial, final = 0.827637 1.83192e-06 Force max component initial, final = 0.784772 1.68023e-06 Final line search alpha, max atom move = 1 1.68023e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4975 | 5.4975 | 5.4975 | 0.0 | 88.08 Neigh | 0.23027 | 0.23027 | 0.23027 | 0.0 | 3.69 Comm | 0.16524 | 0.16524 | 0.16524 | 0.0 | 2.65 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.02 Other | | 0.3472 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 220019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220019 -221.60875 -221.60875 -92.09379 114.61301 13.757663 -404.65204 -221.60875 0 220100 -221.61306 -221.61306 6.6029396 5.5748262 13.596217 0.63777599 -221.61306 0 220200 -221.6131 -221.6131 -0.33576543 -0.91853445 0.29295365 -0.38171548 -221.6131 0 220300 -221.6131 -221.6131 0.10472826 -0.41118009 0.1395708 0.58579408 -221.6131 0 220400 -221.6131 -221.6131 -0.019129357 -0.05306825 -0.066810477 0.062490655 -221.6131 0 220500 -221.6131 -221.6131 0.0062772773 -0.0079249524 -0.0082739201 0.035030704 -221.6131 0 220585 -221.6131 -221.6131 -3.1563076e-05 -5.0170939e-05 -3.4152017e-05 -1.0366272e-05 -221.6131 0 Loop time of 5.90789 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 = -221.608748592 -221.61310106 -221.61310106 Force two-norm initial, final = 0.951497 2.09272e-07 Force max component initial, final = 0.89486 1.10896e-07 Final line search alpha, max atom move = 1 1.10896e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1489 | 5.1489 | 5.1489 | 0.0 | 87.15 Neigh | 0.2461 | 0.2461 | 0.2461 | 0.0 | 4.17 Comm | 0.12389 | 0.12389 | 0.12389 | 0.0 | 2.10 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.02 Other | | 0.3876 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220585 -221.71567 -221.71567 -96.272179 132.63622 22.502543 -443.9553 -221.71567 0 220600 -221.72007 -221.72007 -2.5132537 -11.54808 53.918676 -49.910357 -221.72007 0 220700 -221.72114 -221.72114 9.911113 11.477623 24.449148 -6.1934316 -221.72114 0 220800 -221.72117 -221.72117 0.49331346 0.4458649 0.67862593 0.35544956 -221.72117 0 220900 -221.72117 -221.72117 0.22973923 0.24931568 0.25803024 0.18187177 -221.72117 0 221000 -221.72117 -221.72117 -0.010274049 0.0050756622 -0.0013279372 -0.034569872 -221.72117 0 221100 -221.72117 -221.72117 0.023257505 0.01880006 0.037067399 0.013905056 -221.72117 0 221110 -221.72117 -221.72117 0.0065358692 0.0095354719 0.0078371498 0.002234986 -221.72117 0 Loop time of 5.74199 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.715665268 -221.72117173 -221.72117173 Force two-norm initial, final = 1.04892 2.85989e-05 Force max component initial, final = 0.98145 2.10676e-05 Final line search alpha, max atom move = 1 2.10676e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6152 | 4.6152 | 4.6152 | 0.0 | 80.38 Neigh | 0.54791 | 0.54791 | 0.54791 | 0.0 | 9.54 Comm | 0.20228 | 0.20228 | 0.20228 | 0.0 | 3.52 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.02 Other | | 0.3752 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 132 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 : 221110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221110 -221.83169 -221.83169 -117.0655 101.67917 24.863812 -477.73948 -221.83169 0 221200 -221.83824 -221.83824 1.7242338 0.88131699 -2.2230407 6.5144251 -221.83824 0 221300 -221.83833 -221.83833 -2.1341242 2.6372379 -2.2835863 -6.7560241 -221.83833 0 221400 -221.83834 -221.83834 -0.19375616 -0.59930524 0.6245843 -0.60654755 -221.83834 0 221500 -221.83834 -221.83834 -0.89636587 -0.93433875 0.15731769 -1.9120765 -221.83834 0 221600 -221.83834 -221.83834 -0.23709088 0.0091558797 0.097747299 -0.81817582 -221.83834 0 221700 -221.83834 -221.83834 -0.06930764 -0.12852399 -0.039404873 -0.039994055 -221.83834 0 221800 -221.83834 -221.83834 -0.061856504 -0.061482872 -0.086350826 -0.037735814 -221.83834 0 221900 -221.83834 -221.83834 0.00020396228 0.0084280985 -0.0029948012 -0.0048214104 -221.83834 0 221963 -221.83834 -221.83834 -7.1198758e-05 -8.0438561e-05 -3.2829552e-05 -0.00010032816 -221.83834 0 Loop time of 9.27721 on 1 procs for 853 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.831692256 -221.83834456 -221.83834456 Force two-norm initial, final = 1.10714 8.60974e-07 Force max component initial, final = 1.05575 2.2174e-07 Final line search alpha, max atom move = 1 2.2174e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.615 | 7.615 | 7.615 | 0.0 | 82.08 Neigh | 0.85464 | 0.85464 | 0.85464 | 0.0 | 9.21 Comm | 0.23465 | 0.23465 | 0.23465 | 0.0 | 2.53 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0018742 | 0.0018742 | 0.0018742 | 0.0 | 0.02 Other | | 0.5708 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 200 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 : 221963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221963 -221.9526 -221.9526 -119.34853 92.523703 36.298358 -486.86764 -221.9526 0 222000 -221.95885 -221.95885 0.16412421 -6.0623381 -0.47594533 7.0306561 -221.95885 0 222100 -221.95939 -221.95939 1.1046236 10.344987 -5.7607075 -1.2704088 -221.95939 0 222200 -221.9594 -221.9594 0.35680499 0.32328896 0.30754416 0.43958185 -221.9594 0 222300 -221.9594 -221.9594 -0.0049159827 -0.0093934019 -0.014784991 0.0094304446 -221.9594 0 222400 -221.9594 -221.9594 -2.1131062e-05 0.00012890158 -0.00038430745 0.00019201268 -221.9594 0 222414 -221.9594 -221.9594 -2.7604791e-05 -0.0011834423 0.0019021793 -0.0008015514 -221.9594 0 Loop time of 4.98115 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 = -221.952601903 -221.959398928 -221.959398928 Force two-norm initial, final = 1.12533 5.26815e-06 Force max component initial, final = 1.07548 4.20051e-06 Final line search alpha, max atom move = 1 4.20051e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0176 | 4.0176 | 4.0176 | 0.0 | 80.66 Neigh | 0.51544 | 0.51544 | 0.51544 | 0.0 | 10.35 Comm | 0.15813 | 0.15813 | 0.15813 | 0.0 | 3.17 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.017282 | 0.017282 | 0.017282 | 0.0 | 0.35 Other | | 0.2725 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 222414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222414 -222.07168 -222.07168 -115.63973 73.747727 50.823855 -471.49077 -222.07168 0 222500 -222.07803 -222.07803 -22.137809 -2.8298698 -48.341723 -15.241833 -222.07803 0 222600 -222.07823 -222.07823 -0.40121238 0.080821298 -1.0924193 -0.19203913 -222.07823 0 222700 -222.07823 -222.07823 0.82135663 0.50037652 1.9690514 -0.0053580362 -222.07823 0 222800 -222.07823 -222.07823 -0.013653165 0.0030395047 -0.0072921793 -0.036706821 -222.07823 0 222900 -222.07823 -222.07823 -0.00087282598 -0.00067706119 -0.00081357636 -0.0011278404 -222.07823 0 222980 -222.07823 -222.07823 -2.7053896e-05 -2.5192405e-05 -2.6185745e-05 -2.9783538e-05 -222.07823 0 Loop time of 6.03507 on 1 procs for 566 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.071677262 -222.07823381 -222.07823381 Force two-norm initial, final = 1.08739 1.38439e-07 Force max component initial, final = 1.04113 6.57787e-08 Final line search alpha, max atom move = 1 6.57787e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1204 | 5.1204 | 5.1204 | 0.0 | 84.84 Neigh | 0.37949 | 0.37949 | 0.37949 | 0.0 | 6.29 Comm | 0.16164 | 0.16164 | 0.16164 | 0.0 | 2.68 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 0.02 Other | | 0.3721 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 222980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222980 -222.18184 -222.18184 -105.19319 45.229317 68.465522 -429.27442 -222.18184 0 223000 -222.1862 -222.1862 -12.94932 17.907754 9.509192 -66.264906 -222.1862 0 223100 -222.18733 -222.18733 13.98469 12.318301 8.8120655 20.823702 -222.18733 0 223200 -222.18753 -222.18753 1.638463 -2.4838973 9.473566 -2.0742796 -222.18753 0 223300 -222.18753 -222.18753 0.37557017 0.15957125 -0.25982628 1.2269655 -222.18753 0 223400 -222.18754 -222.18754 0.14659678 0.14407253 0.4419915 -0.14627369 -222.18754 0 223500 -222.18754 -222.18754 -0.073481414 -0.20095646 0.3224694 -0.34195718 -222.18754 0 223600 -222.18754 -222.18754 -0.004904978 -0.015940563 0.00087992683 0.00034570206 -222.18754 0 223700 -222.18754 -222.18754 -0.00064177621 -0.0034610844 0.0030920764 -0.0015563206 -222.18754 0 223723 -222.18754 -222.18754 0.000726711 0.00032179746 0.00019370941 0.0016646261 -222.18754 0 Loop time of 8.38347 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.181835134 -222.18753846 -222.18753846 Force two-norm initial, final = 0.990691 6.54711e-06 Force max component initial, final = 0.947577 3.67514e-06 Final line search alpha, max atom move = 1 3.67514e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5922 | 6.5922 | 6.5922 | 0.0 | 78.63 Neigh | 1.0038 | 1.0038 | 1.0038 | 0.0 | 11.97 Comm | 0.20038 | 0.20038 | 0.20038 | 0.0 | 2.39 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0015826 | 0.0015826 | 0.0015826 | 0.0 | 0.02 Other | | 0.5852 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 256 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223723 -222.2762 -222.2762 -82.12368 24.538953 88.742689 -359.65268 -222.2762 0 223800 -222.28015 -222.28015 12.554447 8.1048539 28.739085 0.81940081 -222.28015 0 223900 -222.28035 -222.28035 1.5979492 6.8497065 0.22494195 -2.2808008 -222.28035 0 224000 -222.28037 -222.28037 1.2324082 1.4104915 -0.27844684 2.5651799 -222.28037 0 224100 -222.28037 -222.28037 -0.30396206 -0.60732434 -0.11620598 -0.18835585 -222.28037 0 224200 -222.28037 -222.28037 0.40099409 0.44907057 0.57957736 0.17433435 -222.28037 0 224300 -222.28037 -222.28037 0.29987197 0.2850048 0.95222503 -0.33761393 -222.28037 0 224400 -222.28037 -222.28037 -0.22441475 -0.36577876 -0.35960792 0.052142418 -222.28037 0 224500 -222.28037 -222.28037 0.037510628 0.0024816391 0.096186818 0.013863428 -222.28037 0 224600 -222.28037 -222.28037 -0.0012864425 -0.01455653 0.014227098 -0.0035298948 -222.28037 0 224700 -222.28037 -222.28037 -0.00054408829 -0.00061497837 0.00027444585 -0.0012917324 -222.28037 0 224800 -222.28037 -222.28037 -3.051415e-06 -7.1355653e-06 -1.5256691e-06 -4.9301046e-07 -222.28037 0 224900 -222.28037 -222.28037 5.7077938e-09 2.1181258e-08 5.1496457e-09 -9.2075224e-09 -222.28037 0 224965 -222.28037 -222.28037 -3.2843903e-09 -3.7525731e-08 1.2648261e-08 1.5024299e-08 -222.28037 0 Loop time of 13.0515 on 1 procs for 1242 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.2762005 -222.28037445 -222.28037445 Force two-norm initial, final = 0.84123 9.50028e-11 Force max component initial, final = 0.793628 8.27785e-11 Final line search alpha, max atom move = 1 8.27785e-11 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.885 | 10.885 | 10.885 | 0.0 | 83.40 Neigh | 0.88489 | 0.88489 | 0.88489 | 0.0 | 6.78 Comm | 0.35471 | 0.35471 | 0.35471 | 0.0 | 2.72 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.063576 | 0.063576 | 0.063576 | 0.0 | 0.49 Other | | 0.8625 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 196 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 : 224965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224965 -222.34933 -222.34933 -76.090957 -43.837765 106.55401 -290.98911 -222.34933 0 225000 -222.35155 -222.35155 8.421385 -0.77087833 7.5507652 18.484268 -222.35155 0 225100 -222.35179 -222.35179 -1.9194705 -4.7805554 -1.2669609 0.28910495 -222.35179 0 225200 -222.3518 -222.3518 -2.5801013 -2.2061582 -3.4846598 -2.049486 -222.3518 0 225300 -222.3518 -222.3518 0.0010951974 0.042147305 -0.17058161 0.1317199 -222.3518 0 225400 -222.3518 -222.3518 -0.0050456914 0.016980311 -0.018532843 -0.013584542 -222.3518 0 225500 -222.3518 -222.3518 0.0012522839 -0.01655545 0.012144477 0.0081678247 -222.3518 0 225600 -222.3518 -222.3518 0.00144574 0.0031578698 0.00047488178 0.0007044685 -222.3518 0 225676 -222.3518 -222.3518 1.025761e-08 -9.1261346e-07 4.4578035e-07 4.9760594e-07 -222.3518 0 Loop time of 7.47249 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -222.349329208 -222.351804283 -222.351804283 Force two-norm initial, final = 0.706041 3.80273e-08 Force max component initial, final = 0.641923 9.423e-09 Final line search alpha, max atom move = 0.5 4.7115e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4111 | 6.4111 | 6.4111 | 0.0 | 85.80 Neigh | 0.44086 | 0.44086 | 0.44086 | 0.0 | 5.90 Comm | 0.28521 | 0.28521 | 0.28521 | 0.0 | 3.82 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0015311 | 0.0015311 | 0.0015311 | 0.0 | 0.02 Other | | 0.3335 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 225676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225676 -222.39489 -222.39489 -71.045031 -146.07176 123.9518 -191.01513 -222.39489 0 225700 -222.39581 -222.39581 -16.369827 -10.356502 -14.432954 -24.320023 -222.39581 0 225800 -222.396 -222.396 -0.20050842 -2.4308999 0.9762742 0.85310048 -222.396 0 225900 -222.39602 -222.39602 1.0354827 1.6280795 -1.0040283 2.4823969 -222.39602 0 226000 -222.39602 -222.39602 0.0018595557 -0.01192827 0.00045298568 0.017053951 -222.39602 0 226100 -222.39602 -222.39602 -0.0027967216 -0.012970639 0.015728809 -0.011148335 -222.39602 0 226200 -222.39602 -222.39602 -0.0028093008 -0.0058938884 0.0041237098 -0.0066577236 -222.39602 0 226258 -222.39602 -222.39602 -0.00018574271 -0.00024306526 0.00027447425 -0.00058863712 -222.39602 0 Loop time of 6.31432 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 = -222.394888339 -222.396017979 -222.396017979 Force two-norm initial, final = 0.60438 2.91527e-06 Force max component initial, final = 0.421297 1.29833e-06 Final line search alpha, max atom move = 1 1.29833e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1924 | 5.1924 | 5.1924 | 0.0 | 82.23 Neigh | 0.52601 | 0.52601 | 0.52601 | 0.0 | 8.33 Comm | 0.24098 | 0.24098 | 0.24098 | 0.0 | 3.82 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.02 Other | | 0.3535 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 136 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 : 226258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226258 -222.41059 -222.41059 -15.259357 -138.0084 145.10767 -52.87734 -222.41059 0 226300 -222.41077 -222.41077 -0.90180301 -1.2666761 -1.0696458 -0.36908714 -222.41077 0 226400 -222.41078 -222.41078 0.07337145 -0.085411635 0.11606179 0.18946419 -222.41078 0 226500 -222.41078 -222.41078 0.058864031 0.0055348843 0.089619688 0.081437522 -222.41078 0 226600 -222.41078 -222.41078 0.043414037 0.088600448 -0.002320933 0.043962594 -222.41078 0 226700 -222.41078 -222.41078 -0.0087678986 -0.0079322248 -0.003822525 -0.014548946 -222.41078 0 226800 -222.41078 -222.41078 -0.0032005482 0.01804682 -0.017949433 -0.0096990314 -222.41078 0 226900 -222.41078 -222.41078 -0.0011051717 -0.00098279665 -0.0011899276 -0.0011427909 -222.41078 0 227000 -222.41078 -222.41078 4.4709399e-06 9.3949168e-06 1.9988917e-05 -1.5971014e-05 -222.41078 0 227078 -222.41078 -222.41078 1.8888689e-06 1.532313e-06 2.3407713e-06 1.7935225e-06 -222.41078 0 Loop time of 8.19884 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 = -222.410588092 -222.410780815 -222.410780815 Force two-norm initial, final = 0.457922 7.53016e-09 Force max component initial, final = 0.319989 5.16028e-09 Final line search alpha, max atom move = 1 5.16028e-09 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.458 | 7.458 | 7.458 | 0.0 | 90.96 Neigh | 0.015211 | 0.015211 | 0.015211 | 0.0 | 0.19 Comm | 0.13047 | 0.13047 | 0.13047 | 0.0 | 1.59 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.0017145 | 0.0017145 | 0.0017145 | 0.0 | 0.02 Other | | 0.5931 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 24 Dangerous builds = 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 : 227078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227078 -222.39791 -222.39791 12.230121 -168.25543 153.96122 50.984572 -222.39791 0 227100 -222.3981 -222.3981 0.82477223 0.75109321 0.62281396 1.1004095 -222.3981 0 227200 -222.39811 -222.39811 -0.28029856 -0.33627403 -0.54326753 0.038645876 -222.39811 0 227300 -222.39811 -222.39811 -0.29356452 -0.42643483 -0.55374901 0.099490293 -222.39811 0 227400 -222.39811 -222.39811 0.13408178 -0.074283889 0.027457041 0.44907218 -222.39811 0 227500 -222.39811 -222.39811 0.21903347 0.066319099 0.2430303 0.34775102 -222.39811 0 227600 -222.39811 -222.39811 -0.003138655 -0.010614508 0.02631118 -0.025112636 -222.39811 0 227700 -222.39811 -222.39811 -0.0016684586 -0.007602407 -0.0025913817 0.0051884128 -222.39811 0 227704 -222.39811 -222.39811 0.0056325029 0.0077337411 0.0035189563 0.0056448114 -222.39811 0 Loop time of 6.27257 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.397907919 -222.3981121 -222.3981121 Force two-norm initial, final = 0.516261 2.52364e-05 Force max component initial, final = 0.37102 1.70594e-05 Final line search alpha, max atom move = 1 1.70594e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5659 | 5.5659 | 5.5659 | 0.0 | 88.73 Neigh | 0.073767 | 0.073767 | 0.073767 | 0.0 | 1.18 Comm | 0.14298 | 0.14298 | 0.14298 | 0.0 | 2.28 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 0.02 Other | | 0.4883 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 227704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227704 -222.3567 -222.3567 55.480651 5.249545 -0.73854148 161.93095 -222.3567 0 227800 -222.35747 -222.35747 -1.9787186 1.6568185 -8.4731871 0.88021288 -222.35747 0 227900 -222.35748 -222.35748 0.2499238 0.13781728 0.29714424 0.31480987 -222.35748 0 228000 -222.35748 -222.35748 -0.016478957 -0.062520127 0.085255598 -0.072172342 -222.35748 0 228100 -222.35748 -222.35748 -7.0177226e-05 0.0011219498 -0.0011913818 -0.00014109968 -222.35748 0 228200 -222.35748 -222.35748 -1.3043415e-08 -3.7827648e-07 2.5116674e-07 8.7979494e-08 -222.35748 0 228275 -222.35748 -222.35748 -7.9388565e-10 5.677941e-09 -7.760717e-09 -2.9888104e-10 -222.35748 0 Loop time of 5.89802 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.356702695 -222.357476808 -222.357476808 Force two-norm initial, final = 0.367713 2.65655e-11 Force max component initial, final = 0.357085 1.71164e-11 Final line search alpha, max atom move = 1 1.71164e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1107 | 5.1107 | 5.1107 | 0.0 | 86.65 Neigh | 0.23086 | 0.23086 | 0.23086 | 0.0 | 3.91 Comm | 0.18365 | 0.18365 | 0.18365 | 0.0 | 3.11 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.02 Other | | 0.3715 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 62 Dangerous builds = 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 : 228275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228275 -222.31613 -222.31613 33.764018 -180.67694 121.78261 160.18638 -222.31613 0 228300 -222.31692 -222.31692 4.8244004 -4.5264415 37.2523 -18.252657 -222.31692 0 228400 -222.317 -222.317 0.11252176 0.32772255 -0.056644948 0.066487676 -222.317 0 228500 -222.317 -222.317 0.53371382 1.454608 -0.52810925 0.6746427 -222.317 0 228600 -222.317 -222.317 -0.15378742 0.40934389 -0.39166595 -0.47904022 -222.317 0 228700 -222.317 -222.317 0.21384161 0.11864706 0.38972521 0.13315256 -222.317 0 228800 -222.317 -222.317 -0.022709019 -0.045952704 -0.043505615 0.021331261 -222.317 0 228900 -222.317 -222.317 -0.036282451 -0.049928066 -0.052021416 -0.0068978704 -222.317 0 229000 -222.317 -222.317 -0.011536508 0.041002444 0.027731778 -0.10334375 -222.317 0 229100 -222.317 -222.317 -0.021624009 -0.027381079 -0.03513866 -0.0023522876 -222.317 0 229200 -222.317 -222.317 0.00022170798 -0.00071724651 0.00060981419 0.00077255628 -222.317 0 229300 -222.317 -222.317 1.1125823e-06 2.4587071e-06 1.3895235e-06 -5.1048367e-07 -222.317 0 229393 -222.317 -222.317 -1.6565857e-07 -1.5268862e-07 -1.6195568e-07 -1.8233142e-07 -222.317 0 Loop time of 11.3739 on 1 procs for 1118 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.316130226 -222.31700021 -222.31700021 Force two-norm initial, final = 0.602663 6.37741e-10 Force max component initial, final = 0.398476 4.02097e-10 Final line search alpha, max atom move = 1 4.02097e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.076 | 10.076 | 10.076 | 0.0 | 88.59 Neigh | 0.28028 | 0.28028 | 0.28028 | 0.0 | 2.46 Comm | 0.22587 | 0.22587 | 0.22587 | 0.0 | 1.99 Output | 0.020787 | 0.020787 | 0.020787 | 0.0 | 0.18 Modify | 0.0022912 | 0.0022912 | 0.0022912 | 0.0 | 0.02 Other | | 0.7691 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229393 -222.2651 -222.2651 71.90971 -174.07112 144.00734 245.7929 -222.2651 0 229400 -222.26615 -222.26615 -8.103486 -2.5725798 -8.0886192 -13.649259 -222.26615 0 229500 -222.2667 -222.2667 3.6170376 8.1011697 7.2112086 -4.4612654 -222.2667 0 229600 -222.26672 -222.26672 0.48141698 2.2690796 1.6252569 -2.4500855 -222.26672 0 229700 -222.26673 -222.26673 -0.036018533 0.49922309 -0.523808 -0.083470694 -222.26673 0 229800 -222.26673 -222.26673 0.17179466 0.27477815 0.018810551 0.22179527 -222.26673 0 229900 -222.26673 -222.26673 -0.023382039 0.10554974 -0.027106321 -0.14858954 -222.26673 0 230000 -222.26673 -222.26673 -0.14822579 -0.2307018 -0.11051966 -0.10345591 -222.26673 0 230100 -222.26673 -222.26673 -0.0028062198 0.0083047867 0.010662921 -0.027386367 -222.26673 0 230200 -222.26673 -222.26673 1.4151224e-06 5.5650853e-06 6.3219638e-06 -7.6416821e-06 -222.26673 0 230300 -222.26673 -222.26673 2.5454395e-07 6.1666088e-07 1.1301569e-07 3.3955281e-08 -222.26673 0 230358 -222.26673 -222.26673 -1.9389382e-08 -1.5798352e-08 -3.1897906e-08 -1.0471887e-08 -222.26673 0 Loop time of 9.96724 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.265100692 -222.266725836 -222.266725836 Force two-norm initial, final = 0.745452 8.59429e-11 Force max component initial, final = 0.54215 7.03556e-11 Final line search alpha, max atom move = 1 7.03556e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6174 | 8.6174 | 8.6174 | 0.0 | 86.46 Neigh | 0.33855 | 0.33855 | 0.33855 | 0.0 | 3.40 Comm | 0.30275 | 0.30275 | 0.30275 | 0.0 | 3.04 Output | 0.016573 | 0.016573 | 0.016573 | 0.0 | 0.17 Modify | 0.02234 | 0.02234 | 0.02234 | 0.0 | 0.22 Other | | 0.6696 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 230358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230358 -222.21153 -222.21153 68.837144 -158.61538 123.02823 242.09858 -222.21153 0 230400 -222.21308 -222.21308 17.040323 43.862269 -1.7879031 9.0466021 -222.21308 0 230500 -222.21314 -222.21314 0.83087815 2.1894343 0.33073347 -0.027533346 -222.21314 0 230600 -222.21314 -222.21314 -0.8449146 -0.75463842 -0.40717709 -1.3729283 -222.21314 0 230700 -222.21315 -222.21315 0.054329067 -0.28696202 1.4795361 -1.0295869 -222.21315 0 230800 -222.21315 -222.21315 -0.22603975 -0.031349754 -0.35702319 -0.28974631 -222.21315 0 230900 -222.21315 -222.21315 -0.0013238942 0.0011286834 -0.0077933454 0.0026929794 -222.21315 0 231000 -222.21315 -222.21315 -1.4631681e-05 -1.4594314e-05 -0.0001273656 9.8064868e-05 -222.21315 0 231100 -222.21315 -222.21315 -6.1566104e-08 9.0463416e-06 3.0799598e-06 -1.2311e-05 -222.21315 0 231200 -222.21315 -222.21315 1.2066108e-09 3.6404718e-09 1.2388931e-10 -1.4452873e-10 -222.21315 0 231300 -222.21315 -222.21315 -3.2624266e-10 1.7137128e-10 3.3936363e-10 -1.4894629e-09 -222.21315 0 231332 -222.21315 -222.21315 -3.7062876e-10 -7.7277534e-10 -5.1251872e-10 1.7340777e-10 -222.21315 0 Loop time of 9.99734 on 1 procs for 974 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.211532104 -222.213145974 -222.213145974 Force two-norm initial, final = 0.704374 3.95099e-12 Force max component initial, final = 0.534113 1.70563e-12 Final line search alpha, max atom move = 1 1.70563e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7132 | 8.7132 | 8.7132 | 0.0 | 87.16 Neigh | 0.39531 | 0.39531 | 0.39531 | 0.0 | 3.95 Comm | 0.28617 | 0.28617 | 0.28617 | 0.0 | 2.86 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0019426 | 0.0019426 | 0.0019426 | 0.0 | 0.02 Other | | 0.6004 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 94 Dangerous builds = 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 : 231332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231332 -222.16019 -222.16019 53.493856 -149.16963 96.680156 212.97104 -222.16019 0 231400 -222.1615 -222.1615 -6.4667858 -16.384941 -2.3478706 -0.6675457 -222.1615 0 231500 -222.16152 -222.16152 0.2178401 0.27002593 0.51769923 -0.13420487 -222.16152 0 231600 -222.16152 -222.16152 -0.035114676 -0.071673478 0.095957478 -0.12962803 -222.16152 0 231653 -222.16152 -222.16152 -0.0088080052 -0.027582076 -0.00950023 0.01065829 -222.16152 0 Loop time of 3.42105 on 1 procs for 321 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.16018887 -222.16151569 -222.16151569 Force two-norm initial, final = 0.622525 7.12416e-05 Force max component initial, final = 0.469935 6.08841e-05 Final line search alpha, max atom move = 1 6.08841e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.754 | 2.754 | 2.754 | 0.0 | 80.50 Neigh | 0.28945 | 0.28945 | 0.28945 | 0.0 | 8.46 Comm | 0.076397 | 0.076397 | 0.076397 | 0.0 | 2.23 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.02 Other | | 0.3004 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 231653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231653 -222.11542 -222.11542 47.109307 -121.7735 77.655238 185.44619 -222.11542 0 231700 -222.11638 -222.11638 -1.5345627 -13.339113 3.810756 4.924669 -222.11638 0 231800 -222.11641 -222.11641 -0.081672723 -0.17390076 -0.17274734 0.10162993 -222.11641 0 231900 -222.11641 -222.11641 -0.018169063 -0.013218515 -0.01451924 -0.026769433 -222.11641 0 232000 -222.11641 -222.11641 -0.013562856 -0.039873952 -0.0014995803 0.00068496522 -222.11641 0 232025 -222.11641 -222.11641 0.00031561075 0.00094280258 0.00045592126 -0.00045189159 -222.11641 0 Loop time of 3.90816 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 = -222.115423483 -222.116413544 -222.116413544 Force two-norm initial, final = 0.527929 4.20358e-06 Force max component initial, final = 0.409257 2.08128e-06 Final line search alpha, max atom move = 1 2.08128e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3231 | 3.3231 | 3.3231 | 0.0 | 85.03 Neigh | 0.19117 | 0.19117 | 0.19117 | 0.0 | 4.89 Comm | 0.11471 | 0.11471 | 0.11471 | 0.0 | 2.94 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.02 Other | | 0.2783 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 232025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232025 -222.08076 -222.08076 50.619799 -75.190806 62.853333 164.19687 -222.08076 0 232100 -222.08142 -222.08142 0.092242199 -0.9671689 -1.4316805 2.675576 -222.08142 0 232200 -222.08143 -222.08143 -0.33567086 -1.4942277 0.2005634 0.28665173 -222.08143 0 232300 -222.08143 -222.08143 -0.0016967345 1.6277445 -1.5401714 -0.092663268 -222.08143 0 232400 -222.08143 -222.08143 0.17402645 -0.33023989 0.34294598 0.50937325 -222.08143 0 232500 -222.08143 -222.08143 -0.090700458 -0.10868246 -0.16992018 0.0065012616 -222.08143 0 232600 -222.08143 -222.08143 -0.0023443756 0.011528854 -0.0085540623 -0.010007919 -222.08143 0 232700 -222.08143 -222.08143 -0.00037359136 0.0011127914 -0.00037420664 -0.0018593589 -222.08143 0 232744 -222.08143 -222.08143 -6.9585129e-06 9.9622038e-06 -8.0397346e-05 4.9559604e-05 -222.08143 0 Loop time of 7.3988 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.080756217 -222.081431778 -222.081431778 Force two-norm initial, final = 0.429245 1.54289e-06 Force max component initial, final = 0.362408 3.45131e-07 Final line search alpha, max atom move = 1 3.45131e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4806 | 6.4806 | 6.4806 | 0.0 | 87.59 Neigh | 0.20624 | 0.20624 | 0.20624 | 0.0 | 2.79 Comm | 0.2712 | 0.2712 | 0.2712 | 0.0 | 3.67 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.001456 | 0.001456 | 0.001456 | 0.0 | 0.02 Other | | 0.4391 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 232744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232744 -222.05927 -222.05927 43.66128 -30.263465 47.85671 113.39059 -222.05927 0 232800 -222.05959 -222.05959 -0.73395024 1.2533758 -0.8425469 -2.6126796 -222.05959 0 232900 -222.0596 -222.0596 2.6389619 2.6799347 0.62242948 4.6145215 -222.0596 0 233000 -222.0596 -222.0596 -0.39608417 0.12203243 -0.50152175 -0.8087632 -222.0596 0 233100 -222.0596 -222.0596 0.098102417 0.13486562 0.42307658 -0.26363494 -222.0596 0 233200 -222.0596 -222.0596 -0.096624241 -0.12852124 -0.061861888 -0.099489597 -222.0596 0 233300 -222.0596 -222.0596 -0.068905209 -0.22168263 0.037747614 -0.022780612 -222.0596 0 233400 -222.0596 -222.0596 0.035500785 0.052537207 0.045153471 0.008811677 -222.0596 0 233500 -222.0596 -222.0596 0.00057807195 -0.010482565 0.011975628 0.0002411528 -222.0596 0 233600 -222.0596 -222.0596 0.00018962694 3.8950409e-05 0.0003798081 0.00015012232 -222.0596 0 233700 -222.0596 -222.0596 1.169683e-07 7.6390719e-07 4.3351934e-07 -8.4652162e-07 -222.0596 0 233741 -222.0596 -222.0596 -9.7228542e-09 1.8972032e-10 -2.2805853e-08 -6.5524296e-09 -222.0596 0 Loop time of 10.0756 on 1 procs for 997 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.059272089 -222.059597055 -222.059597055 Force two-norm initial, final = 0.284711 8.88179e-11 Force max component initial, final = 0.250304 5.03461e-11 Final line search alpha, max atom move = 1 5.03461e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9883 | 8.9883 | 8.9883 | 0.0 | 89.21 Neigh | 0.14375 | 0.14375 | 0.14375 | 0.0 | 1.43 Comm | 0.21921 | 0.21921 | 0.21921 | 0.0 | 2.18 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0019989 | 0.0019989 | 0.0019989 | 0.0 | 0.02 Other | | 0.722 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 233741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233741 -222.05251 -222.05251 14.139194 -10.05856 19.006784 33.469357 -222.05251 0 233800 -222.05256 -222.05256 -0.11993177 0.46723275 0.025304735 -0.85233281 -222.05256 0 233900 -222.05256 -222.05256 -0.31119732 -0.97716509 -0.054227711 0.097800857 -222.05256 0 234000 -222.05256 -222.05256 0.46914121 0.47912844 -0.15236221 1.0806574 -222.05256 0 234100 -222.05256 -222.05256 -0.0022693698 -0.0095566775 0.0024007906 0.00034777762 -222.05256 0 234200 -222.05256 -222.05256 -0.0026348949 -0.0033289809 -0.002176816 -0.0023988878 -222.05256 0 234300 -222.05256 -222.05256 -1.3059753e-05 -3.6743206e-05 0.00010600593 -0.00010844198 -222.05256 0 234400 -222.05256 -222.05256 -8.8976254e-06 -1.3100632e-05 1.1734926e-06 -1.4765737e-05 -222.05256 0 234500 -222.05256 -222.05256 5.3888571e-09 2.9969218e-08 2.4697582e-09 -1.6272405e-08 -222.05256 0 234539 -222.05256 -222.05256 2.4488924e-09 2.752332e-09 -1.3116707e-10 4.7255121e-09 -222.05256 0 Loop time of 7.96757 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.052512661 -222.052556791 -222.052556791 Force two-norm initial, final = 0.0903198 1.35204e-11 Force max component initial, final = 0.0738902 1.04325e-11 Final line search alpha, max atom move = 1 1.04325e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8531 | 6.8531 | 6.8531 | 0.0 | 86.01 Neigh | 0.094767 | 0.094767 | 0.094767 | 0.0 | 1.19 Comm | 0.24709 | 0.24709 | 0.24709 | 0.0 | 3.10 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.0015903 | 0.0015903 | 0.0015903 | 0.0 | 0.02 Other | | 0.7708 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 234539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234539 -222.05925 -222.05925 -13.735198 4.7519003 -16.40113 -29.556363 -222.05925 0 234600 -222.05928 -222.05928 0.90681338 0.60838715 1.1666792 0.94537376 -222.05928 0 234700 -222.05928 -222.05928 0.52354994 0.49544366 0.55216188 0.52304429 -222.05928 0 234800 -222.05928 -222.05928 -0.16723539 -0.55239953 -0.35947041 0.41016377 -222.05928 0 234900 -222.05928 -222.05928 -0.5914451 -0.21023486 -1.7227887 0.15868829 -222.05928 0 235000 -222.05928 -222.05928 -0.0032167914 -0.013743584 0.00073825371 0.0033549559 -222.05928 0 235100 -222.05928 -222.05928 0.00037300993 0.00094899195 0.0015643952 -0.0013943574 -222.05928 0 235200 -222.05928 -222.05928 -4.7876797e-06 -1.0226152e-05 -6.6275781e-06 2.4906913e-06 -222.05928 0 235267 -222.05928 -222.05928 4.1651195e-07 -7.2821883e-07 -5.0324534e-07 2.481e-06 -222.05928 0 Loop time of 7.21183 on 1 procs for 728 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.059249366 -222.059282444 -222.059282444 Force two-norm initial, final = 0.0773868 8.52634e-09 Force max component initial, final = 0.0652539 5.47746e-09 Final line search alpha, max atom move = 1 5.47746e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5695 | 6.5695 | 6.5695 | 0.0 | 91.09 Neigh | 0.02162 | 0.02162 | 0.02162 | 0.0 | 0.30 Comm | 0.15027 | 0.15027 | 0.15027 | 0.0 | 2.08 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0014329 | 0.0014329 | 0.0014329 | 0.0 | 0.02 Other | | 0.4688 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 8 Dangerous builds = 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 : 235267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235267 -222.0799 -222.0799 -28.176724 39.133125 -38.252871 -85.410424 -222.0799 0 235300 -222.08009 -222.08009 -1.8164986 -3.4099875 1.9245682 -3.9640766 -222.08009 0 235400 -222.0801 -222.0801 1.1382196 0.20631565 1.5476558 1.6606874 -222.0801 0 235500 -222.08011 -222.08011 -0.1631396 0.1467372 -0.87189594 0.23573993 -222.08011 0 235600 -222.08011 -222.08011 -0.0033107632 0.13913922 -0.58662541 0.43755389 -222.08011 0 235700 -222.08011 -222.08011 -0.070595094 0.30145329 -0.41421495 -0.09902362 -222.08011 0 235800 -222.08011 -222.08011 -0.0049672932 0.016313951 -0.0077991867 -0.023416644 -222.08011 0 235900 -222.08011 -222.08011 0.016504203 0.013980135 0.025182234 0.010350241 -222.08011 0 236000 -222.08011 -222.08011 3.0288742e-05 0.0012870258 0.0017583763 -0.0029545359 -222.08011 0 236100 -222.08011 -222.08011 3.4726215e-08 6.1158423e-07 -5.3650772e-08 -4.5375481e-07 -222.08011 0 236200 -222.08011 -222.08011 -3.135263e-08 -2.2014924e-08 -8.6118515e-09 -6.3431113e-08 -222.08011 0 236300 -222.08011 -222.08011 -1.2776274e-10 -6.0720049e-10 4.8086473e-10 -2.5695246e-10 -222.08011 0 236312 -222.08011 -222.08011 1.1485568e-10 -2.7887038e-10 4.7610973e-10 1.4732767e-10 -222.08011 0 Loop time of 10.4887 on 1 procs for 1045 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.079895334 -222.080106523 -222.080106523 Force two-norm initial, final = 0.228319 1.6013e-12 Force max component initial, final = 0.188561 1.05107e-12 Final line search alpha, max atom move = 1 1.05107e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.252 | 9.252 | 9.252 | 0.0 | 88.21 Neigh | 0.23694 | 0.23694 | 0.23694 | 0.0 | 2.26 Comm | 0.30302 | 0.30302 | 0.30302 | 0.0 | 2.89 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.0020769 | 0.0020769 | 0.0020769 | 0.0 | 0.02 Other | | 0.6943 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 52 Dangerous builds = 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 : 236312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236312 -222.11298 -222.11298 -33.810274 83.050583 -51.740641 -132.74077 -222.11298 0 236400 -222.11349 -222.11349 -1.224496 -1.7734154 -0.76259279 -1.1374799 -222.11349 0 236500 -222.1135 -222.1135 -0.81518229 -0.85208394 -0.56422545 -1.0292375 -222.1135 0 236600 -222.1135 -222.1135 -0.0019483224 0.04962703 -0.06710573 0.011633733 -222.1135 0 236700 -222.1135 -222.1135 0.00015810351 -0.0015969658 0.0012606166 0.00081065966 -222.1135 0 236800 -222.1135 -222.1135 2.1684568e-07 -1.649116e-07 5.8000205e-07 2.3544658e-07 -222.1135 0 236816 -222.1135 -222.1135 7.9755469e-08 1.3398344e-07 -5.9534335e-08 1.6481731e-07 -222.1135 0 Loop time of 5.1921 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.112975482 -222.11349567 -222.11349567 Force two-norm initial, final = 0.370608 5.17044e-10 Force max component initial, final = 0.293029 3.63858e-10 Final line search alpha, max atom move = 1 3.63858e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3987 | 4.3987 | 4.3987 | 0.0 | 84.72 Neigh | 0.14897 | 0.14897 | 0.14897 | 0.0 | 2.87 Comm | 0.13585 | 0.13585 | 0.13585 | 0.0 | 2.62 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.02 Other | | 0.5075 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 47 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236816 -222.15618 -222.15618 -43.563967 113.65209 -70.977316 -173.36667 -222.15618 0 236900 -222.15708 -222.15708 -0.3101272 -0.51141215 0.40509408 -0.82406353 -222.15708 0 237000 -222.15709 -222.15709 0.031403561 0.15405073 -0.469986 0.41014595 -222.15709 0 237100 -222.15709 -222.15709 -0.54124743 -0.72684321 -0.046414387 -0.85048468 -222.15709 0 237200 -222.15709 -222.15709 -0.0028995673 0.013579113 -0.012212384 -0.010065432 -222.15709 0 237300 -222.15709 -222.15709 -0.0017302609 0.0021767854 -0.0029949107 -0.0043726573 -222.15709 0 237400 -222.15709 -222.15709 -0.00031987993 -0.00025671522 -0.00032399987 -0.00037892471 -222.15709 0 237500 -222.15709 -222.15709 -4.4137924e-05 -5.3514731e-05 -2.7305092e-05 -5.1593949e-05 -222.15709 0 237535 -222.15709 -222.15709 7.7756027e-06 -4.5724462e-05 4.6104531e-05 2.2946739e-05 -222.15709 0 Loop time of 7.31245 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 = -222.156182916 -222.157086106 -222.157086106 Force two-norm initial, final = 0.492166 1.53203e-07 Force max component initial, final = 0.382676 1.01765e-07 Final line search alpha, max atom move = 1 1.01765e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5228 | 6.5228 | 6.5228 | 0.0 | 89.20 Neigh | 0.15218 | 0.15218 | 0.15218 | 0.0 | 2.08 Comm | 0.14805 | 0.14805 | 0.14805 | 0.0 | 2.02 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 0.02 Other | | 0.4878 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 52 Dangerous builds = 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 : 237535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237535 -222.20639 -222.20639 -49.841835 139.83985 -88.768156 -200.5972 -222.20639 0 237600 -222.2076 -222.2076 1.4338443 0.51312005 -0.484647 4.2730598 -222.2076 0 237700 -222.20763 -222.20763 -0.2545303 -0.34079292 -0.021990561 -0.40080741 -222.20763 0 237800 -222.20763 -222.20763 0.012926614 0.35053912 -0.3180096 0.0062503245 -222.20763 0 237900 -222.20763 -222.20763 -0.062919696 -0.15865492 -0.077957196 0.047853027 -222.20763 0 237965 -222.20763 -222.20763 0.0068668037 0.0018535971 0.0070993827 0.011647431 -222.20763 0 Loop time of 4.37687 on 1 procs for 430 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.206390667 -222.207628989 -222.207628989 Force two-norm initial, final = 0.583878 3.16347e-05 Force max component initial, final = 0.442729 2.57088e-05 Final line search alpha, max atom move = 1 2.57088e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8064 | 3.8064 | 3.8064 | 0.0 | 86.97 Neigh | 0.18494 | 0.18494 | 0.18494 | 0.0 | 4.23 Comm | 0.071609 | 0.071609 | 0.071609 | 0.0 | 1.64 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.02 Other | | 0.3129 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 237965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237965 -222.25983 -222.25983 -38.604616 179.21949 -104.26363 -190.76971 -222.25983 0 238000 -222.26104 -222.26104 2.8541132 7.8997743 -4.0745411 4.7371063 -222.26104 0 238100 -222.2611 -222.2611 0.8872459 2.0466295 -0.069849844 0.68495809 -222.2611 0 238200 -222.26112 -222.26112 -0.059420841 -0.1774831 0.16581476 -0.16659419 -222.26112 0 238300 -222.26112 -222.26112 0.19444102 0.25996723 0.10660542 0.21675041 -222.26112 0 238400 -222.26112 -222.26112 -0.01008252 -0.011958635 -0.016564772 -0.0017241537 -222.26112 0 238500 -222.26112 -222.26112 -8.4843838e-07 -2.8697546e-07 -3.6277314e-06 1.3693917e-06 -222.26112 0 238600 -222.26112 -222.26112 -2.4358092e-08 -4.8792398e-07 3.4527683e-07 6.9572872e-08 -222.26112 0 238700 -222.26112 -222.26112 -1.3646374e-10 1.1840704e-09 -4.0689031e-09 2.4754415e-09 -222.26112 0 238800 -222.26112 -222.26112 -4.8866846e-09 -1.8849335e-09 -8.6949651e-09 -4.0801552e-09 -222.26112 0 238807 -222.26112 -222.26112 6.1521538e-10 -3.244182e-12 3.0169485e-09 -1.1680582e-09 -222.26112 0 Loop time of 8.82801 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.259825618 -222.2611156 -222.2611156 Force two-norm initial, final = 0.631327 7.79777e-12 Force max component initial, final = 0.420982 6.65813e-12 Final line search alpha, max atom move = 1 6.65813e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6028 | 7.6028 | 7.6028 | 0.0 | 86.12 Neigh | 0.49862 | 0.49862 | 0.49862 | 0.0 | 5.65 Comm | 0.22256 | 0.22256 | 0.22256 | 0.0 | 2.52 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 0.02 Other | | 0.502 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 144 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 : 238807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238807 -222.31082 -222.31082 -42.629166 188.08852 -118.14291 -197.83311 -222.31082 0 238900 -222.31213 -222.31213 2.4803472 4.4569768 1.8042548 1.17981 -222.31213 0 239000 -222.31214 -222.31214 0.37805063 0.69636454 -0.088905474 0.52669282 -222.31214 0 239100 -222.31214 -222.31214 0.11985619 0.06281703 0.21364837 0.083103186 -222.31214 0 239200 -222.31214 -222.31214 -0.16071 -0.091949196 -0.57367362 0.1834928 -222.31214 0 239300 -222.31214 -222.31214 0.032903547 0.018535443 0.047910258 0.032264939 -222.31214 0 239400 -222.31214 -222.31214 0.051807396 0.055663793 0.041052126 0.058706268 -222.31214 0 239427 -222.31214 -222.31214 0.0011437614 -0.00029961237 -0.001489415 0.0052203116 -222.31214 0 Loop time of 6.37132 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.310818736 -222.312144215 -222.312144215 Force two-norm initial, final = 0.664675 1.51963e-05 Force max component initial, final = 0.436522 1.15199e-05 Final line search alpha, max atom move = 1 1.15199e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.563 | 5.563 | 5.563 | 0.0 | 87.31 Neigh | 0.23562 | 0.23562 | 0.23562 | 0.0 | 3.70 Comm | 0.14496 | 0.14496 | 0.14496 | 0.0 | 2.28 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.02 Other | | 0.4263 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 239427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239427 -222.35312 -222.35312 -54.3315 156.80937 -136.05061 -183.75326 -222.35312 0 239500 -222.35412 -222.35412 -2.43709 -1.0055608 -4.7136875 -1.5920217 -222.35412 0 239600 -222.35416 -222.35416 -0.79219325 -1.292062 0.4626914 -1.5472092 -222.35416 0 239700 -222.35416 -222.35416 -0.4303158 -0.46165669 0.12862443 -0.95791514 -222.35416 0 239800 -222.35416 -222.35416 -0.29515567 -0.51570454 -0.16877785 -0.20098463 -222.35416 0 239900 -222.35416 -222.35416 -0.5460255 -0.57624308 -0.58968029 -0.47215313 -222.35416 0 240000 -222.35416 -222.35416 0.013148334 0.022716305 -0.0026219862 0.019350681 -222.35416 0 240100 -222.35416 -222.35416 0.0010422472 -0.0042774179 0.016992876 -0.0095887161 -222.35416 0 240200 -222.35416 -222.35416 -0.0016309007 0.0011022701 -0.0047826234 -0.0012123489 -222.35416 0 240236 -222.35416 -222.35416 -0.00051974903 0.00021767152 -0.0011896186 -0.00058730005 -222.35416 0 Loop time of 8.35931 on 1 procs for 809 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.353122255 -222.354157391 -222.354157391 Force two-norm initial, final = 0.618267 3.33903e-06 Force max component initial, final = 0.405401 2.62481e-06 Final line search alpha, max atom move = 1 2.62481e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2415 | 7.2415 | 7.2415 | 0.0 | 86.63 Neigh | 0.30007 | 0.30007 | 0.30007 | 0.0 | 3.59 Comm | 0.21442 | 0.21442 | 0.21442 | 0.0 | 2.57 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.022049 | 0.022049 | 0.022049 | 0.0 | 0.26 Other | | 0.581 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240236 -222.37802 -222.37802 -30.034849 158.27616 -150.36982 -98.010884 -222.37802 0 240300 -222.37841 -222.37841 -2.0991378 -1.9799108 -2.2758877 -2.041615 -222.37841 0 240400 -222.37843 -222.37843 0.68650258 0.64001604 0.39277775 1.0267139 -222.37843 0 240500 -222.37843 -222.37843 -0.30097363 -0.064938537 -0.57105916 -0.2669232 -222.37843 0 240600 -222.37843 -222.37843 -0.20744135 -0.12485615 -0.29892256 -0.19854534 -222.37843 0 240700 -222.37843 -222.37843 0.031480695 -0.0093795675 0.070597296 0.033224356 -222.37843 0 240800 -222.37843 -222.37843 0.0076145757 0.016470962 -0.012988319 0.019361085 -222.37843 0 240900 -222.37843 -222.37843 0.00075510395 0.0038525144 -0.0011152577 -0.00047194483 -222.37843 0 241000 -222.37843 -222.37843 -0.0084644043 -0.0076969708 -0.0065954197 -0.011100822 -222.37843 0 241100 -222.37843 -222.37843 -3.2563688e-06 -5.4494411e-06 -3.1744635e-05 2.742497e-05 -222.37843 0 241119 -222.37843 -222.37843 5.3522472e-07 -4.6763031e-06 5.8664425e-06 4.1553477e-07 -222.37843 0 Loop time of 8.99531 on 1 procs for 883 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 = -222.37801717 -222.378426277 -222.378426277 Force two-norm initial, final = 0.530632 1.71266e-08 Force max component initial, final = 0.349145 1.29434e-08 Final line search alpha, max atom move = 1 1.29434e-08 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.796 | 7.796 | 7.796 | 0.0 | 86.67 Neigh | 0.28161 | 0.28161 | 0.28161 | 0.0 | 3.13 Comm | 0.20786 | 0.20786 | 0.20786 | 0.0 | 2.31 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.0017402 | 0.0017402 | 0.0017402 | 0.0 | 0.02 Other | | 0.7078 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 241119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241119 -222.37789 -222.37789 -5.6428836 120.53919 -133.67515 -3.792685 -222.37789 0 241200 -222.37799 -222.37799 0.81484241 0.4392978 1.5478546 0.45737481 -222.37799 0 241300 -222.37799 -222.37799 0.44376809 0.51509815 1.0085994 -0.19239325 -222.37799 0 241400 -222.37799 -222.37799 -0.0082331877 0.14884091 -0.24686297 0.073322492 -222.37799 0 241500 -222.37799 -222.37799 -0.052313088 -0.13104512 0.0045159269 -0.030410069 -222.37799 0 241600 -222.37799 -222.37799 -0.021864306 -0.042564226 0.019946575 -0.042975266 -222.37799 0 241700 -222.37799 -222.37799 -0.0048744926 -0.0075847948 0.0036481771 -0.01068686 -222.37799 0 241800 -222.37799 -222.37799 -0.0084972476 -0.0091727172 -0.006432309 -0.0098867167 -222.37799 0 241812 -222.37799 -222.37799 -0.028666676 -0.0093024795 -0.044128745 -0.032568804 -222.37799 0 Loop time of 6.93936 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 = -222.377892081 -222.377989195 -222.377989195 Force two-norm initial, final = 0.397506 0.000123736 Force max component initial, final = 0.294855 9.73589e-05 Final line search alpha, max atom move = 1 9.73589e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1926 | 6.1926 | 6.1926 | 0.0 | 89.24 Neigh | 0.090366 | 0.090366 | 0.090366 | 0.0 | 1.30 Comm | 0.17813 | 0.17813 | 0.17813 | 0.0 | 2.57 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.021802 | 0.021802 | 0.021802 | 0.0 | 0.31 Other | | 0.4562 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 241812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241812 -222.34943 -222.34943 42.306052 116.60295 -104.79472 115.10992 -222.34943 0 241900 -222.34989 -222.34989 -4.4715902 -7.1180739 -6.5668482 0.27015164 -222.34989 0 242000 -222.3499 -222.3499 -0.21858562 -0.92883671 0.41421883 -0.141139 -222.3499 0 242100 -222.3499 -222.3499 -0.019908101 -0.030466621 -0.069171158 0.039913476 -222.3499 0 242200 -222.3499 -222.3499 -0.017540651 -0.053231573 -0.14545201 0.14606163 -222.3499 0 242300 -222.3499 -222.3499 -4.2021438e-05 -0.00030881442 -0.00034122236 0.00052397247 -222.3499 0 242400 -222.3499 -222.3499 2.7086283e-05 7.2761248e-06 4.0220194e-05 3.3762529e-05 -222.3499 0 242500 -222.3499 -222.3499 3.3798366e-06 4.6818781e-06 3.353034e-06 2.1045977e-06 -222.3499 0 242600 -222.3499 -222.3499 -3.4664012e-10 -4.9515125e-09 -6.5277147e-09 1.0439307e-08 -222.3499 0 242654 -222.3499 -222.3499 -1.4634209e-08 -1.4873047e-08 -2.1864657e-08 -7.1649243e-09 -222.3499 0 Loop time of 8.56089 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.349427322 -222.349896315 -222.349896315 Force two-norm initial, final = 0.433855 6.05046e-11 Force max component initial, final = 0.257194 4.82417e-11 Final line search alpha, max atom move = 1 4.82417e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5748 | 7.5748 | 7.5748 | 0.0 | 88.48 Neigh | 0.21485 | 0.21485 | 0.21485 | 0.0 | 2.51 Comm | 0.15284 | 0.15284 | 0.15284 | 0.0 | 1.79 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0016687 | 0.0016687 | 0.0016687 | 0.0 | 0.02 Other | | 0.6165 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242654 -222.29224 -222.29224 56.942214 49.681636 -106.27612 227.42113 -222.29224 0 242700 -222.29372 -222.29372 -2.9469908 -5.6740266 -12.402349 9.2354033 -222.29372 0 242800 -222.29381 -222.29381 -0.48475633 -0.80577306 0.27146861 -0.91996455 -222.29381 0 242900 -222.29381 -222.29381 -0.1430623 -0.71231089 -0.40128362 0.68440762 -222.29381 0 243000 -222.29381 -222.29381 0.20783271 0.086255202 0.46604462 0.071198296 -222.29381 0 243100 -222.29381 -222.29381 -0.18157345 -0.28832275 -0.053079753 -0.20331784 -222.29381 0 243200 -222.29381 -222.29381 1.9542762e-05 0.0051036221 -0.0064919301 0.0014469363 -222.29381 0 243265 -222.29381 -222.29381 -0.00046143979 0.00097832894 -0.00036245917 -0.0020001891 -222.29381 0 Loop time of 6.30102 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.292238598 -222.293807913 -222.293807913 Force two-norm initial, final = 0.577984 1.32189e-05 Force max component initial, final = 0.50168 4.41181e-06 Final line search alpha, max atom move = 1 4.41181e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4848 | 5.4848 | 5.4848 | 0.0 | 87.05 Neigh | 0.20434 | 0.20434 | 0.20434 | 0.0 | 3.24 Comm | 0.16497 | 0.16497 | 0.16497 | 0.0 | 2.62 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.041923 | 0.041923 | 0.041923 | 0.0 | 0.67 Other | | 0.4048 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243265 -222.20956 -222.20956 83.265156 -1.70107 -87.361371 338.85791 -222.20956 0 243300 -222.2126 -222.2126 -12.716912 16.641285 1.619254 -56.411276 -222.2126 0 243400 -222.21283 -222.21283 4.2177648 2.8443691 5.1766281 4.6322973 -222.21283 0 243500 -222.21284 -222.21284 0.034976696 -0.19623628 0.35119642 -0.05003005 -222.21284 0 243600 -222.21284 -222.21284 0.0037952443 0.00053169709 0.025078555 -0.014224519 -222.21284 0 243700 -222.21284 -222.21284 -0.00013911173 -0.00023794382 -1.2618777e-05 -0.00016677259 -222.21284 0 243800 -222.21284 -222.21284 -8.1019638e-07 2.9563433e-06 -3.1862212e-06 -2.2007112e-06 -222.21284 0 243900 -222.21284 -222.21284 -9.3444359e-08 -6.2153042e-08 -1.251734e-07 -9.3006632e-08 -222.21284 0 244000 -222.21284 -222.21284 9.1135335e-09 9.5451648e-09 1.3109091e-08 4.6863449e-09 -222.21284 0 244070 -222.21284 -222.21284 3.6490977e-09 2.7996343e-09 -1.0107261e-09 9.158385e-09 -222.21284 0 Loop time of 8.34076 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.209556172 -222.212836111 -222.212836111 Force two-norm initial, final = 0.793141 2.49753e-11 Force max component initial, final = 0.74761 2.02025e-11 Final line search alpha, max atom move = 1 2.02025e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1637 | 7.1637 | 7.1637 | 0.0 | 85.89 Neigh | 0.37637 | 0.37637 | 0.37637 | 0.0 | 4.51 Comm | 0.28414 | 0.28414 | 0.28414 | 0.0 | 3.41 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.022012 | 0.022012 | 0.022012 | 0.0 | 0.26 Other | | 0.4942 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 244070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244070 -222.10692 -222.10692 105.7042 -44.008833 -68.197328 429.31876 -222.10692 0 244100 -222.11158 -222.11158 -17.133561 2.8085222 -50.193411 -4.0157932 -222.11158 0 244200 -222.11195 -222.11195 1.279939 0.21921639 1.5820954 2.0385051 -222.11195 0 244300 -222.11196 -222.11196 -0.064344865 -0.25690834 0.22068462 -0.15681088 -222.11196 0 244400 -222.11197 -222.11197 -0.061667937 -0.13262055 0.0292563 -0.081639565 -222.11197 0 244500 -222.11197 -222.11197 -1.2224514e-05 -3.5948552e-05 0.00021115641 -0.0002118814 -222.11197 0 244542 -222.11197 -222.11197 -3.1181227e-05 -0.00018099577 0.00010127373 -1.3821645e-05 -222.11197 0 Loop time of 5.1662 on 1 procs for 472 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.106919877 -222.111965375 -222.111965375 Force two-norm initial, final = 0.990544 4.59827e-07 Force max component initial, final = 0.94739 3.99576e-07 Final line search alpha, max atom move = 1 3.99576e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.238 | 4.238 | 4.238 | 0.0 | 82.03 Neigh | 0.45272 | 0.45272 | 0.45272 | 0.0 | 8.76 Comm | 0.10208 | 0.10208 | 0.10208 | 0.0 | 1.98 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.02 Other | | 0.3722 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 244542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244542 -221.99256 -221.99256 120.56607 -77.986212 -50.034664 489.7191 -221.99256 0 244600 -221.99873 -221.99873 -32.454616 -6.2896594 -34.230748 -56.84344 -221.99873 0 244700 -221.99889 -221.99889 0.19367757 -0.247917 0.64646122 0.18248848 -221.99889 0 244800 -221.99889 -221.99889 0.049732311 -0.1095367 0.011277216 0.24745642 -221.99889 0 244900 -221.99889 -221.99889 0.01759749 0.022995715 0.0062879158 0.023508838 -221.99889 0 245000 -221.99889 -221.99889 -0.00038779923 9.4810145e-05 0.00077488499 -0.0020330928 -221.99889 0 245100 -221.99889 -221.99889 -0.00039873742 -7.4670926e-05 -0.00061289789 -0.00050864343 -221.99889 0 245200 -221.99889 -221.99889 -2.3621431e-07 -3.5491949e-07 -1.2907465e-07 -2.246488e-07 -221.99889 0 245253 -221.99889 -221.99889 -2.226154e-09 7.265025e-09 -6.5557015e-09 -7.3877856e-09 -221.99889 0 Loop time of 7.40941 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.992561718 -221.998889146 -221.998889146 Force two-norm initial, final = 1.12947 2.68128e-10 Force max component initial, final = 1.08097 5.8526e-11 Final line search alpha, max atom move = 1 5.8526e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3893 | 6.3893 | 6.3893 | 0.0 | 86.23 Neigh | 0.41369 | 0.41369 | 0.41369 | 0.0 | 5.58 Comm | 0.11364 | 0.11364 | 0.11364 | 0.0 | 1.53 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0015118 | 0.0015118 | 0.0015118 | 0.0 | 0.02 Other | | 0.491 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 93 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245253 -221.87445 -221.87445 127.27269 -101.37759 -34.64407 517.83972 -221.87445 0 245300 -221.88102 -221.88102 4.3106536 17.152586 3.5007454 -7.7213705 -221.88102 0 245400 -221.88126 -221.88126 5.1472505 5.7145921 7.7991333 1.9280262 -221.88126 0 245500 -221.88129 -221.88129 -1.4094318 -2.8118322 -0.8507612 -0.56570185 -221.88129 0 245600 -221.88129 -221.88129 -0.89158304 -1.8127473 0.42583574 -1.2878375 -221.88129 0 245700 -221.8813 -221.8813 -0.24476072 -0.62876271 -0.12569947 0.020180028 -221.8813 0 245800 -221.8813 -221.8813 -0.16314537 -0.10060361 -0.099641948 -0.28919053 -221.8813 0 245900 -221.8813 -221.8813 -0.12205014 -0.20712826 -0.073106247 -0.085915904 -221.8813 0 246000 -221.8813 -221.8813 -0.0060969839 -0.0035412926 -0.012468057 -0.0022816021 -221.8813 0 246100 -221.8813 -221.8813 -9.0790675e-05 -0.00013398003 -2.1708113e-05 -0.00011668388 -221.8813 0 246200 -221.8813 -221.8813 -4.2927681e-05 -5.3624427e-05 -4.8099069e-05 -2.7059548e-05 -221.8813 0 246300 -221.8813 -221.8813 -1.4443269e-08 -2.1131234e-08 -1.8818455e-08 -3.3801176e-09 -221.8813 0 246363 -221.8813 -221.8813 1.0176228e-08 1.488807e-08 -5.6278233e-08 7.1918848e-08 -221.8813 0 Loop time of 11.7047 on 1 procs for 1110 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.874447615 -221.881300572 -221.881300572 Force two-norm initial, final = 1.19774 2.06855e-10 Force max component initial, final = 1.14342 1.58775e-10 Final line search alpha, max atom move = 1 1.58775e-10 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8479 | 9.8479 | 9.8479 | 0.0 | 84.14 Neigh | 0.65605 | 0.65605 | 0.65605 | 0.0 | 5.61 Comm | 0.29996 | 0.29996 | 0.29996 | 0.0 | 2.56 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.0022957 | 0.0022957 | 0.0022957 | 0.0 | 0.02 Other | | 0.8981 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 184 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246363 -221.75907 -221.75907 126.70897 -113.74709 -22.446442 516.32045 -221.75907 0 246400 -221.76523 -221.76523 19.500073 21.159963 10.976095 26.364162 -221.76523 0 246500 -221.76567 -221.76567 -1.493809 -11.970588 13.051654 -5.5624931 -221.76567 0 246600 -221.7657 -221.7657 -0.12386589 0.43396071 -1.4027917 0.59723333 -221.7657 0 246700 -221.7657 -221.7657 1.2368626 3.0946256 0.62459483 -0.0086325841 -221.7657 0 246800 -221.7657 -221.7657 0.033969035 -0.14494702 -0.45572349 0.70257761 -221.7657 0 246900 -221.7657 -221.7657 -0.079322354 -0.028055227 -0.1299081 -0.080003738 -221.7657 0 247000 -221.7657 -221.7657 -0.051936525 -0.088280144 -0.040577636 -0.026951793 -221.7657 0 247100 -221.7657 -221.7657 -0.014456244 -0.020977971 -0.022703873 0.00031311219 -221.7657 0 247200 -221.7657 -221.7657 1.0123909e-05 -0.00017029168 0.00028755693 -8.6893531e-05 -221.7657 0 247245 -221.7657 -221.7657 -6.032598e-07 6.2549268e-06 2.4502641e-06 -1.051497e-05 -221.7657 0 Loop time of 9.42621 on 1 procs for 882 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.759069748 -221.765704614 -221.765704614 Force two-norm initial, final = 1.19801 7.37563e-08 Force max component initial, final = 1.14047 2.32227e-08 Final line search alpha, max atom move = 1 2.32227e-08 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9421 | 7.9421 | 7.9421 | 0.0 | 84.26 Neigh | 0.67902 | 0.67902 | 0.67902 | 0.0 | 7.20 Comm | 0.16055 | 0.16055 | 0.16055 | 0.0 | 1.70 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.022151 | 0.022151 | 0.022151 | 0.0 | 0.23 Other | | 0.622 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 247245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247245 -221.65189 -221.65189 105.71186 -147.33825 -19.498596 483.97244 -221.65189 0 247300 -221.65741 -221.65741 -2.4512052 -0.886676 -1.5577431 -4.9091964 -221.65741 0 247400 -221.6576 -221.6576 -1.8870948 10.847748 -12.978331 -3.5307017 -221.6576 0 247500 -221.65761 -221.65761 -0.0741963 -0.020053054 -0.068555138 -0.13398071 -221.65761 0 247600 -221.65761 -221.65761 0.28152718 0.39383317 0.25468789 0.19606047 -221.65761 0 247700 -221.65761 -221.65761 -0.0016195804 -0.0020899517 -0.00075315107 -0.0020156386 -221.65761 0 247800 -221.65761 -221.65761 -0.00037143495 -9.1484642e-05 -0.0029358531 0.0019130329 -221.65761 0 247900 -221.65761 -221.65761 -0.0003649651 -0.0023332072 0.001843738 -0.00060542617 -221.65761 0 248000 -221.65761 -221.65761 0.00020997802 0.00018304949 0.00018582611 0.00026105846 -221.65761 0 248073 -221.65761 -221.65761 -7.0542917e-10 -2.5890978e-10 -7.1280769e-10 -1.14457e-09 -221.65761 0 Loop time of 8.74304 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.651889782 -221.657609608 -221.657609608 Force two-norm initial, final = 1.14481 9.94859e-12 Force max component initial, final = 1.06941 3.10573e-12 Final line search alpha, max atom move = 1 3.10573e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3089 | 7.3089 | 7.3089 | 0.0 | 83.60 Neigh | 0.54248 | 0.54248 | 0.54248 | 0.0 | 6.20 Comm | 0.20124 | 0.20124 | 0.20124 | 0.0 | 2.30 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.022028 | 0.022028 | 0.022028 | 0.0 | 0.25 Other | | 0.6681 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 134 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 : 248073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248073 -221.55591 -221.55591 107.99437 -113.56298 -7.5869802 445.13308 -221.55591 0 248100 -221.56013 -221.56013 3.1527378 1.6646017 4.8148162 2.9787954 -221.56013 0 248200 -221.56066 -221.56066 -1.8954918 -3.7590462 -2.706587 0.77915774 -221.56066 0 248300 -221.56066 -221.56066 -0.85233509 -0.12224151 -3.2948623 0.86009851 -221.56066 0 248400 -221.56066 -221.56066 1.025042 0.15379298 2.1000066 0.8213263 -221.56066 0 248500 -221.56066 -221.56066 -0.19476914 -0.15364015 -0.27429728 -0.15636998 -221.56066 0 248600 -221.56066 -221.56066 0.0016287105 0.00053009414 0.0028225896 0.0015334477 -221.56066 0 248700 -221.56066 -221.56066 0.00061436058 8.8132629e-05 0.00093363866 0.00082131045 -221.56066 0 248800 -221.56066 -221.56066 6.2874779e-09 1.2728496e-06 -1.1194384e-06 -1.3454879e-07 -221.56066 0 248900 -221.56066 -221.56066 1.4956009e-10 1.1435707e-09 1.1934356e-09 -1.8883261e-09 -221.56066 0 248940 -221.56066 -221.56066 -1.9334438e-09 -2.2522488e-09 -1.1572182e-09 -2.3908643e-09 -221.56066 0 Loop time of 8.92999 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.555914444 -221.560664159 -221.560664159 Force two-norm initial, final = 1.03932 7.89931e-12 Force max component initial, final = 0.983905 5.28421e-12 Final line search alpha, max atom move = 1 5.28421e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7803 | 7.7803 | 7.7803 | 0.0 | 87.13 Neigh | 0.27498 | 0.27498 | 0.27498 | 0.0 | 3.08 Comm | 0.26982 | 0.26982 | 0.26982 | 0.0 | 3.02 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0017893 | 0.0017893 | 0.0017893 | 0.0 | 0.02 Other | | 0.6028 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 248940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248940 -221.47369 -221.47369 79.689349 -114.83875 -9.235991 363.14279 -221.47369 0 249000 -221.47696 -221.47696 4.3396275 9.7169589 4.0087391 -0.70681549 -221.47696 0 249100 -221.47703 -221.47703 -0.56979889 0.18580777 -1.8634947 -0.031709767 -221.47703 0 249200 -221.47703 -221.47703 -0.048870939 -0.074783392 -0.092033843 0.020204419 -221.47703 0 249300 -221.47703 -221.47703 -0.04709621 -0.001424562 0.0023237063 -0.14218777 -221.47703 0 249400 -221.47703 -221.47703 -0.0097310088 0.0060818952 -0.023930162 -0.01134476 -221.47703 0 249500 -221.47703 -221.47703 -0.0091231108 -0.049271622 0.032468729 -0.01056644 -221.47703 0 249600 -221.47703 -221.47703 -0.004173627 -0.030715783 0.024811486 -0.006616584 -221.47703 0 249700 -221.47703 -221.47703 -3.8481911e-05 -0.00055508993 0.00021721366 0.00022243054 -221.47703 0 249748 -221.47703 -221.47703 -1.315275e-06 2.9720182e-05 -2.5101048e-05 -8.5649596e-06 -221.47703 0 Loop time of 8.35281 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.473694657 -221.477029434 -221.477029434 Force two-norm initial, final = 0.862891 9.73826e-08 Force max component initial, final = 0.802944 6.57407e-08 Final line search alpha, max atom move = 1 6.57407e-08 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2676 | 7.2676 | 7.2676 | 0.0 | 87.01 Neigh | 0.32915 | 0.32915 | 0.32915 | 0.0 | 3.94 Comm | 0.22668 | 0.22668 | 0.22668 | 0.0 | 2.71 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0017402 | 0.0017402 | 0.0017402 | 0.0 | 0.02 Other | | 0.5274 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249748 -221.40616 -221.40616 63.139837 -98.600054 -6.7313276 294.75089 -221.40616 0 249800 -221.40828 -221.40828 -5.0000883 -4.8757822 3.1330242 -13.257507 -221.40828 0 249900 -221.40836 -221.40836 0.087387408 0.081403479 0.09053621 0.090222534 -221.40836 0 250000 -221.40836 -221.40836 0.037374469 0.028669034 0.11095645 -0.027502078 -221.40836 0 250100 -221.40836 -221.40836 -0.15234842 -0.091707456 -0.15940074 -0.20593707 -221.40836 0 250200 -221.40836 -221.40836 -0.0012270714 0.0023168148 -0.0010100671 -0.004987962 -221.40836 0 250296 -221.40836 -221.40836 -0.00018548599 -0.00011240411 -0.0004747271 3.0673224e-05 -221.40836 0 Loop time of 5.67477 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 = -221.406157964 -221.408357989 -221.408357989 Force two-norm initial, final = 0.704175 1.10544e-06 Force max component initial, final = 0.651892 1.05011e-06 Final line search alpha, max atom move = 1 1.05011e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8935 | 4.8935 | 4.8935 | 0.0 | 86.23 Neigh | 0.20818 | 0.20818 | 0.20818 | 0.0 | 3.67 Comm | 0.16638 | 0.16638 | 0.16638 | 0.0 | 2.93 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.02 Other | | 0.4054 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 58 Dangerous builds = 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 : 250296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250296 -221.35489 -221.35489 44.648627 -92.846736 -9.6102584 236.40288 -221.35489 0 250300 -221.35573 -221.35573 29.481678 155.05905 -107.27519 40.661178 -221.35573 0 250400 -221.35622 -221.35622 -0.5873977 -2.5770515 2.6725737 -1.8577153 -221.35622 0 250500 -221.35622 -221.35622 -0.048474267 0.055264226 -0.023941056 -0.17674597 -221.35622 0 250600 -221.35622 -221.35622 -0.061404474 -0.074496443 -0.083773749 -0.02594323 -221.35622 0 250700 -221.35622 -221.35622 -0.024725145 0.070647477 0.12716708 -0.27199 -221.35622 0 250800 -221.35622 -221.35622 0.015078529 0.001489444 0.032081772 0.01166437 -221.35622 0 250900 -221.35622 -221.35622 -0.0052396807 -0.0056037471 0.0012113359 -0.011326631 -221.35622 0 250976 -221.35622 -221.35622 -3.5826807e-05 -8.820388e-05 -6.0567409e-06 -1.3219801e-05 -221.35622 0 Loop time of 7.03163 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.354891882 -221.356222481 -221.356222481 Force two-norm initial, final = 0.57391 4.97818e-07 Force max component initial, final = 0.522957 1.95171e-07 Final line search alpha, max atom move = 1 1.95171e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.935 | 5.935 | 5.935 | 0.0 | 84.40 Neigh | 0.31337 | 0.31337 | 0.31337 | 0.0 | 4.46 Comm | 0.1847 | 0.1847 | 0.1847 | 0.0 | 2.63 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0014501 | 0.0014501 | 0.0014501 | 0.0 | 0.02 Other | | 0.5969 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 73 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250976 -221.32009 -221.32009 39.726931 -46.644832 0.19374216 165.63188 -221.32009 0 251000 -221.32067 -221.32067 -2.3310622 -3.2745481 -0.11635223 -3.6022861 -221.32067 0 251100 -221.32074 -221.32074 1.1761374 -0.48055102 0.73525274 3.2737105 -221.32074 0 251200 -221.32074 -221.32074 0.24472754 -0.29855882 0.19720491 0.83553651 -221.32074 0 251300 -221.32074 -221.32074 0.061075485 -0.54565325 0.081806928 0.64707278 -221.32074 0 251400 -221.32074 -221.32074 0.0059821191 -0.0082926152 0.00055099661 0.025687976 -221.32074 0 251500 -221.32074 -221.32074 0.014853472 0.018118289 0.01065415 0.015787977 -221.32074 0 251600 -221.32074 -221.32074 0.019124368 0.015646429 0.03864782 0.0030788551 -221.32074 0 251679 -221.32074 -221.32074 -0.0051372563 -0.0002186169 -0.01012925 -0.0050639022 -221.32074 0 Loop time of 7.28548 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 = -221.320086341 -221.320740486 -221.320740486 Force two-norm initial, final = 0.389078 2.63079e-05 Force max component initial, final = 0.36646 2.24133e-05 Final line search alpha, max atom move = 1 2.24133e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2307 | 6.2307 | 6.2307 | 0.0 | 85.52 Neigh | 0.29189 | 0.29189 | 0.29189 | 0.0 | 4.01 Comm | 0.13264 | 0.13264 | 0.13264 | 0.0 | 1.82 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.038105 | 0.038105 | 0.038105 | 0.0 | 0.52 Other | | 0.5919 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 75 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 : 251679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251679 -221.30177 -221.30177 34.76043 -8.5841711 3.4295519 109.43591 -221.30177 0 251700 -221.30198 -221.30198 -0.122641 1.3972842 -0.88319745 -0.88200977 -221.30198 0 251800 -221.302 -221.302 -1.2115295 -0.47293942 -1.5622518 -1.5993971 -221.302 0 251900 -221.302 -221.302 -0.14051762 -0.11983556 -0.29316373 -0.0085535685 -221.302 0 252000 -221.302 -221.302 -0.018265109 -0.020519469 -0.14734777 0.11307191 -221.302 0 252100 -221.302 -221.302 0.032589622 0.053657136 -0.0030547187 0.047166449 -221.302 0 252200 -221.302 -221.302 0.00026200363 -0.00075847865 0.00032395615 0.0012205334 -221.302 0 252300 -221.302 -221.302 1.1762317e-05 1.1186078e-05 1.5453645e-05 8.6472269e-06 -221.302 0 252400 -221.302 -221.302 1.0499034e-07 6.5915517e-08 1.0941023e-07 1.3964529e-07 -221.302 0 252500 -221.302 -221.302 -4.4655353e-09 -1.7565998e-08 2.9350258e-08 -2.5180866e-08 -221.302 0 252600 -221.302 -221.302 -2.0628962e-09 -1.8247678e-09 3.9692411e-10 -4.760845e-09 -221.302 0 252633 -221.302 -221.302 2.859633e-09 -2.999858e-10 2.3392423e-09 6.5396425e-09 -221.302 0 Loop time of 9.61933 on 1 procs for 954 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.301768648 -221.302004193 -221.302004193 Force two-norm initial, final = 0.247133 1.54939e-11 Force max component initial, final = 0.242159 1.44709e-11 Final line search alpha, max atom move = 1 1.44709e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5385 | 8.5385 | 8.5385 | 0.0 | 88.76 Neigh | 0.22209 | 0.22209 | 0.22209 | 0.0 | 2.31 Comm | 0.20579 | 0.20579 | 0.20579 | 0.0 | 2.14 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0020468 | 0.0020468 | 0.0020468 | 0.0 | 0.02 Other | | 0.6505 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252633 -221.30044 -221.30044 15.554962 13.933751 3.4142708 29.316863 -221.30044 0 252700 -221.30047 -221.30047 -0.13196963 1.5024635 -1.1047278 -0.79364458 -221.30047 0 252800 -221.30048 -221.30048 -4.8383463 -3.5814611 -5.718591 -5.2149869 -221.30048 0 252900 -221.30048 -221.30048 -0.25077888 -0.17688462 -0.41912944 -0.15632258 -221.30048 0 253000 -221.30048 -221.30048 0.069440177 -0.074485493 0.025157233 0.25764879 -221.30048 0 253100 -221.30048 -221.30048 0.022856195 0.019683516 0.060912844 -0.012027775 -221.30048 0 253200 -221.30048 -221.30048 1.9450882e-05 -0.00015202072 0.00010419097 0.0001061824 -221.30048 0 253300 -221.30048 -221.30048 3.4107301e-06 4.30962e-06 1.0290998e-05 -4.3684278e-06 -221.30048 0 253400 -221.30048 -221.30048 -1.6140283e-07 4.5516254e-08 -3.8251025e-07 -1.4721448e-07 -221.30048 0 253500 -221.30048 -221.30048 -4.411991e-10 -1.1204207e-08 -3.6820856e-09 1.3562696e-08 -221.30048 0 253534 -221.30048 -221.30048 -4.035328e-10 2.0160583e-10 -2.4468023e-10 -1.167524e-09 -221.30048 0 Loop time of 9.00256 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 = -221.30043615 -221.300478738 -221.300478738 Force two-norm initial, final = 0.0738739 3.88156e-12 Force max component initial, final = 0.064879 2.5838e-12 Final line search alpha, max atom move = 1 2.5838e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8407 | 7.8407 | 7.8407 | 0.0 | 87.09 Neigh | 0.1914 | 0.1914 | 0.1914 | 0.0 | 2.13 Comm | 0.23916 | 0.23916 | 0.23916 | 0.0 | 2.66 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.022217 | 0.022217 | 0.022217 | 0.0 | 0.25 Other | | 0.7088 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 26 Dangerous builds = 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 : 253534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253534 -221.31582 -221.31582 -3.1672975 37.898396 1.5995037 -48.999792 -221.31582 0 253600 -221.31597 -221.31597 -8.4478973 -9.0761072 -15.901179 -0.36640576 -221.31597 0 253700 -221.31599 -221.31599 0.041535993 2.6920976 1.024467 -3.5919566 -221.31599 0 253800 -221.31599 -221.31599 0.3854349 0.73618907 0.23694813 0.1831675 -221.31599 0 253900 -221.31599 -221.31599 0.031378851 -0.10971585 -0.086758485 0.29061088 -221.31599 0 254000 -221.31599 -221.31599 0.32202329 0.20486517 0.48028613 0.28091858 -221.31599 0 254100 -221.31599 -221.31599 -0.0092354057 0.0014790417 -0.033863704 0.0046784446 -221.31599 0 254200 -221.31599 -221.31599 0.010591563 0.0018525159 0.027347731 0.0025744429 -221.31599 0 254300 -221.31599 -221.31599 0.0017617563 0.0016241791 0.0031089094 0.0005521805 -221.31599 0 254400 -221.31599 -221.31599 5.9287034e-08 1.3157349e-07 1.8229158e-06 -1.7766282e-06 -221.31599 0 254500 -221.31599 -221.31599 3.0204759e-08 -2.4392647e-08 9.0763935e-08 2.424299e-08 -221.31599 0 254600 -221.31599 -221.31599 -7.8001799e-10 6.4869299e-09 -6.5434154e-09 -2.2835685e-09 -221.31599 0 254670 -221.31599 -221.31599 2.7842121e-10 -1.7140129e-10 1.0239785e-09 -1.7313535e-11 -221.31599 0 Loop time of 11.5891 on 1 procs for 1136 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.315820993 -221.315991563 -221.315991563 Force two-norm initial, final = 0.141037 2.80683e-12 Force max component initial, final = 0.108442 2.26602e-12 Final line search alpha, max atom move = 1 2.26602e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9811 | 9.9811 | 9.9811 | 0.0 | 86.13 Neigh | 0.38958 | 0.38958 | 0.38958 | 0.0 | 3.36 Comm | 0.24144 | 0.24144 | 0.24144 | 0.0 | 2.08 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.043123 | 0.043123 | 0.043123 | 0.0 | 0.37 Other | | 0.9334 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 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 : 254670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254670 -221.34868 -221.34868 -22.452743 58.940376 1.230584 -127.52919 -221.34868 0 254700 -221.34912 -221.34912 -18.135211 -7.2894489 -21.666752 -25.449434 -221.34912 0 254800 -221.34915 -221.34915 0.72945518 1.7391808 0.59865375 -0.14946897 -221.34915 0 254900 -221.34915 -221.34915 -0.12850087 -0.14327241 -0.093470016 -0.14876019 -221.34915 0 255000 -221.34915 -221.34915 -0.072012697 -0.019642394 -0.0076492879 -0.18874641 -221.34915 0 255100 -221.34915 -221.34915 -0.028825302 -0.13319309 0.0099661201 0.036751065 -221.34915 0 255200 -221.34915 -221.34915 0.003339638 -0.0090062301 0.015647958 0.0033771864 -221.34915 0 255223 -221.34915 -221.34915 0.00082409365 -0.0073668991 0.0089583142 0.00088086583 -221.34915 0 Loop time of 5.65724 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -221.348677072 -221.349146345 -221.349146345 Force two-norm initial, final = 0.318539 3.26218e-05 Force max component initial, final = 0.28221 1.98228e-05 Final line search alpha, max atom move = 0.5 9.91142e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8723 | 4.8723 | 4.8723 | 0.0 | 86.13 Neigh | 0.20705 | 0.20705 | 0.20705 | 0.0 | 3.66 Comm | 0.17799 | 0.17799 | 0.17799 | 0.0 | 3.15 Output | 0.016461 | 0.016461 | 0.016461 | 0.0 | 0.29 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.02 Other | | 0.3822 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 44 Dangerous builds = 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 : 255223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255223 -221.39883 -221.39883 -41.310386 93.772867 0.79818626 -218.50221 -221.39883 0 255300 -221.4 -221.4 -3.2410775 -5.8256875 -4.6735948 0.77604971 -221.4 0 255400 -221.40002 -221.40002 -0.23857999 0.73808436 -0.86858296 -0.58524137 -221.40002 0 255500 -221.40002 -221.40002 -0.25156394 -0.0077753356 -0.29839002 -0.44852647 -221.40002 0 255600 -221.40002 -221.40002 0.041454631 -0.010136715 0.13907942 -0.004578817 -221.40002 0 255700 -221.40002 -221.40002 0.0035814644 -0.0019452647 -0.00016136562 0.012851023 -221.40002 0 255800 -221.40002 -221.40002 0.0036861588 -0.0020650762 0.0017667785 0.011356774 -221.40002 0 255821 -221.40002 -221.40002 -0.00045201584 -0.00040388871 -0.00038597201 -0.0005661868 -221.40002 0 Loop time of 6.17162 on 1 procs for 598 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.398831464 -221.400023415 -221.400023415 Force two-norm initial, final = 0.536399 2.68805e-06 Force max component initial, final = 0.483482 1.25289e-06 Final line search alpha, max atom move = 1 1.25289e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4036 | 5.4036 | 5.4036 | 0.0 | 87.56 Neigh | 0.16172 | 0.16172 | 0.16172 | 0.0 | 2.62 Comm | 0.18491 | 0.18491 | 0.18491 | 0.0 | 3.00 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.021604 | 0.021604 | 0.021604 | 0.0 | 0.35 Other | | 0.3996 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 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 : 255821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255821 -221.46498 -221.46498 -71.515006 76.588016 0.54054696 -291.67358 -221.46498 0 255900 -221.46711 -221.46711 -27.065351 -27.164635 -5.7428373 -48.28858 -221.46711 0 256000 -221.46713 -221.46713 -1.3813368 -2.8283086 0.6651594 -1.9808612 -221.46713 0 256100 -221.46713 -221.46713 -0.84433476 2.265265 1.4838793 -6.2821486 -221.46713 0 256200 -221.46714 -221.46714 0.21288546 0.75594255 0.27377031 -0.39105648 -221.46714 0 256300 -221.46714 -221.46714 0.00054436844 -0.0064299393 -0.0015028114 0.0095658561 -221.46714 0 256400 -221.46714 -221.46714 -0.00059388418 -0.0017092182 -0.0076070753 0.007534641 -221.46714 0 256500 -221.46714 -221.46714 -0.00010282404 2.7428964e-05 -0.00040487981 6.897873e-05 -221.46714 0 256600 -221.46714 -221.46714 -5.8612316e-10 1.0845808e-08 -3.1799082e-08 1.9194904e-08 -221.46714 0 256640 -221.46714 -221.46714 5.6443668e-08 1.7526663e-07 -2.1741482e-08 1.5805855e-08 -221.46714 0 Loop time of 8.4549 on 1 procs for 819 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.464978759 -221.467135731 -221.467135731 Force two-norm initial, final = 0.68183 3.94008e-10 Force max component initial, final = 0.64529 3.87623e-10 Final line search alpha, max atom move = 1 3.87623e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2101 | 7.2101 | 7.2101 | 0.0 | 85.28 Neigh | 0.38129 | 0.38129 | 0.38129 | 0.0 | 4.51 Comm | 0.13361 | 0.13361 | 0.13361 | 0.0 | 1.58 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.022093 | 0.022093 | 0.022093 | 0.0 | 0.26 Other | | 0.7075 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256640 -221.5456 -221.5456 -85.565438 91.619808 3.0710856 -351.38721 -221.5456 0 256700 -221.5487 -221.5487 4.2020984 -6.2588377 17.048564 1.8165684 -221.5487 0 256800 -221.5488 -221.5488 -0.274515 -0.57396682 -0.3013217 0.051743524 -221.5488 0 256900 -221.5488 -221.5488 -0.068426741 -0.28444417 -0.051513848 0.1306778 -221.5488 0 257000 -221.5488 -221.5488 0.39886561 0.0065585927 0.80569679 0.38434144 -221.5488 0 257100 -221.5488 -221.5488 -0.027386951 -0.10178315 0.087994651 -0.068372357 -221.5488 0 257200 -221.5488 -221.5488 -0.0097258103 -0.015512019 -0.0069688352 -0.0066965765 -221.5488 0 257300 -221.5488 -221.5488 -5.8496127e-05 -4.8542248e-06 -0.00014062789 -3.0006271e-05 -221.5488 0 257400 -221.5488 -221.5488 -5.2897468e-07 -3.241332e-05 3.3046273e-05 -2.2198768e-06 -221.5488 0 257500 -221.5488 -221.5488 -6.2582156e-10 -1.230189e-09 4.0207882e-09 -4.6680639e-09 -221.5488 0 257503 -221.5488 -221.5488 1.629508e-09 -1.7814345e-09 1.9694688e-09 4.7004896e-09 -221.5488 0 Loop time of 8.91722 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 = -221.545598196 -221.548802651 -221.548802651 Force two-norm initial, final = 0.821249 2.05939e-11 Force max component initial, final = 0.777209 1.03973e-11 Final line search alpha, max atom move = 1 1.03973e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5555 | 7.5555 | 7.5555 | 0.0 | 84.73 Neigh | 0.35939 | 0.35939 | 0.35939 | 0.0 | 4.03 Comm | 0.25349 | 0.25349 | 0.25349 | 0.0 | 2.84 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0018911 | 0.0018911 | 0.0018911 | 0.0 | 0.02 Other | | 0.7466 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 257503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257503 -221.6393 -221.6393 -97.656216 102.44157 6.9088652 -402.31908 -221.6393 0 257600 -221.64357 -221.64357 -3.629341 7.0784407 -8.4679562 -9.4985075 -221.64357 0 257700 -221.64361 -221.64361 -1.3094044 -1.9227322 -0.94848448 -1.0569964 -221.64361 0 257800 -221.64361 -221.64361 0.15318777 0.080468848 0.33475712 0.044337338 -221.64361 0 257900 -221.64361 -221.64361 -0.010681271 0.015766454 -0.030307622 -0.017502643 -221.64361 0 258000 -221.64361 -221.64361 -0.0150249 -0.006079979 -0.023475048 -0.015519674 -221.64361 0 258100 -221.64361 -221.64361 -0.0062277822 0.0034405804 -0.015383476 -0.0067404514 -221.64361 0 258200 -221.64361 -221.64361 -0.0025090133 0.00089492993 -0.013747244 0.0053252743 -221.64361 0 258300 -221.64361 -221.64361 0.00042725178 0.0003052021 -0.0026523748 0.0036289281 -221.64361 0 258400 -221.64361 -221.64361 6.6977545e-06 -6.8598775e-05 -0.00024953065 0.00033822269 -221.64361 0 258500 -221.64361 -221.64361 1.2669451e-07 -1.2926775e-05 -9.0686639e-06 2.2375523e-05 -221.64361 0 258600 -221.64361 -221.64361 5.4173267e-09 1.1603491e-08 1.339513e-08 -8.7466408e-09 -221.64361 0 258691 -221.64361 -221.64361 2.034904e-08 4.7672083e-08 1.6039974e-08 -2.664937e-09 -221.64361 0 Loop time of 12.1455 on 1 procs for 1188 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.639303197 -221.643608514 -221.643608514 Force two-norm initial, final = 0.93922 1.13069e-10 Force max component initial, final = 0.889603 1.05361e-10 Final line search alpha, max atom move = 1 1.05361e-10 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.545 | 10.545 | 10.545 | 0.0 | 86.83 Neigh | 0.35824 | 0.35824 | 0.35824 | 0.0 | 2.95 Comm | 0.29869 | 0.29869 | 0.29869 | 0.0 | 2.46 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0025704 | 0.0025704 | 0.0025704 | 0.0 | 0.02 Other | | 0.9402 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 258691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258691 -221.74447 -221.74447 -93.974893 135.90938 17.918558 -435.75261 -221.74447 0 258700 -221.74809 -221.74809 -9.0522874 -193.66859 106.38721 60.124518 -221.74809 0 258800 -221.74966 -221.74966 1.6580422 1.0530104 1.9275248 1.9935913 -221.74966 0 258900 -221.74967 -221.74967 -0.38133912 -1.336724 -0.21006979 0.40277642 -221.74967 0 259000 -221.74967 -221.74967 0.39916326 0.9538615 0.52494814 -0.28131987 -221.74967 0 259100 -221.74967 -221.74967 0.12828025 0.10309801 0.2618259 0.019916846 -221.74967 0 259200 -221.74967 -221.74967 0.024564178 0.013002909 0.10652189 -0.045832262 -221.74967 0 259300 -221.74967 -221.74967 -0.00086681455 -0.005642935 0.035069044 -0.032026552 -221.74967 0 259400 -221.74967 -221.74967 0.015975095 0.01356839 0.018039002 0.016317893 -221.74967 0 259401 -221.74967 -221.74967 -0.00043431931 -0.0052378629 0.0035007038 0.0004342012 -221.74967 0 Loop time of 7.36268 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 = -221.744472103 -221.749669706 -221.749669706 Force two-norm initial, final = 1.03278 1.43902e-05 Force max component initial, final = 0.963216 1.15719e-05 Final line search alpha, max atom move = 1 1.15719e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2634 | 6.2634 | 6.2634 | 0.0 | 85.07 Neigh | 0.32596 | 0.32596 | 0.32596 | 0.0 | 4.43 Comm | 0.21066 | 0.21066 | 0.21066 | 0.0 | 2.86 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0015378 | 0.0015378 | 0.0015378 | 0.0 | 0.02 Other | | 0.5609 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 259401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259401 -221.85769 -221.85769 -114.06308 103.36602 19.558664 -465.11394 -221.85769 0 259500 -221.86369 -221.86369 -5.3366075 -8.2932899 1.1485204 -8.865053 -221.86369 0 259600 -221.86376 -221.86376 -2.1288565 0.41103401 -4.2166598 -2.5809438 -221.86376 0 259700 -221.86376 -221.86376 -0.48308979 -0.16746061 -0.4516193 -0.83018945 -221.86376 0 259800 -221.86376 -221.86376 -0.070372286 -0.050818549 -0.080749243 -0.079549066 -221.86376 0 259900 -221.86376 -221.86376 -0.0096060599 -0.029911813 -0.093959413 0.095053046 -221.86376 0 260000 -221.86376 -221.86376 -0.0071208977 -0.006155428 -0.011970604 -0.0032366609 -221.86376 0 260100 -221.86376 -221.86376 -4.4746673e-05 -0.00010255988 -6.6822219e-05 3.5142085e-05 -221.86376 0 260200 -221.86376 -221.86376 8.455281e-09 3.1224051e-08 -2.0296445e-08 1.4438237e-08 -221.86376 0 260278 -221.86376 -221.86376 5.1029186e-08 1.7753245e-07 1.7922285e-07 -2.0366775e-07 -221.86376 0 Loop time of 9.19845 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.857687897 -221.863760362 -221.863760362 Force two-norm initial, final = 1.07948 7.22818e-10 Force max component initial, final = 1.02779 4.50117e-10 Final line search alpha, max atom move = 1 4.50117e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9365 | 7.9365 | 7.9365 | 0.0 | 86.28 Neigh | 0.43896 | 0.43896 | 0.43896 | 0.0 | 4.77 Comm | 0.25634 | 0.25634 | 0.25634 | 0.0 | 2.79 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.022187 | 0.022187 | 0.022187 | 0.0 | 0.24 Other | | 0.5442 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 133 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 : 260278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260278 -221.97408 -221.97408 -114.93551 93.755896 30.122562 -468.68498 -221.97408 0 260300 -221.97995 -221.97995 4.7410544 17.106037 24.185788 -27.068663 -221.97995 0 260400 -221.98076 -221.98076 -1.3248163 -2.7720035 -0.66660763 -0.53583768 -221.98076 0 260500 -221.98077 -221.98077 0.12267705 -0.27898203 0.8440843 -0.19707111 -221.98077 0 260600 -221.98077 -221.98077 -0.020966425 0.054055302 -0.058269714 -0.058684863 -221.98077 0 260700 -221.98077 -221.98077 0.12431179 0.0038708025 0.19565167 0.17341289 -221.98077 0 260800 -221.98077 -221.98077 0.0074147436 0.0074498544 0.0033484477 0.011445929 -221.98077 0 260900 -221.98077 -221.98077 0.07129997 0.097124328 0.0073937451 0.10938184 -221.98077 0 261000 -221.98077 -221.98077 -0.069742834 -0.13015892 -0.14180478 0.062735202 -221.98077 0 261095 -221.98077 -221.98077 -0.0023684365 -0.0019964632 -0.0031467858 -0.0019620604 -221.98077 0 Loop time of 8.55944 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.974077115 -221.980774193 -221.980774193 Force two-norm initial, final = 1.08462 9.3561e-06 Force max component initial, final = 1.0353 6.94887e-06 Final line search alpha, max atom move = 1 6.94887e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2091 | 7.2091 | 7.2091 | 0.0 | 84.22 Neigh | 0.46116 | 0.46116 | 0.46116 | 0.0 | 5.39 Comm | 0.17586 | 0.17586 | 0.17586 | 0.0 | 2.05 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.022049 | 0.022049 | 0.022049 | 0.0 | 0.26 Other | | 0.691 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 261095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261095 -222.08822 -222.08822 -110.30817 75.006652 44.097637 -450.02881 -222.08822 0 261100 -222.09213 -222.09213 -86.428387 -69.266933 -8.3521006 -181.66613 -222.09213 0 261200 -222.09417 -222.09417 -10.845109 -14.159899 -14.596253 -3.779176 -222.09417 0 261300 -222.0942 -222.0942 -1.1749303 -0.31153971 -1.4329722 -1.7802791 -222.0942 0 261400 -222.0942 -222.0942 -0.53487853 -0.82935762 -0.6241589 -0.15111906 -222.0942 0 261500 -222.09421 -222.09421 -0.016636147 0.018475528 0.046041236 -0.1144252 -222.09421 0 261600 -222.09421 -222.09421 -0.035942772 0.014582453 -0.041092065 -0.081318703 -222.09421 0 261700 -222.09421 -222.09421 -0.034237027 -0.038361239 -0.012276718 -0.052073126 -222.09421 0 261800 -222.09421 -222.09421 -0.008368434 0.0031501836 -0.017027202 -0.011228284 -222.09421 0 261900 -222.09421 -222.09421 0.0045920911 0.0341409 0.0075006947 -0.027865321 -222.09421 0 262000 -222.09421 -222.09421 -0.00039480643 -0.0005334735 -0.00090708973 0.00025614395 -222.09421 0 262100 -222.09421 -222.09421 1.3618545e-06 1.5807283e-06 3.3986876e-08 2.4708484e-06 -222.09421 0 262200 -222.09421 -222.09421 -3.8728547e-07 1.138561e-06 -1.9249749e-06 -3.7544257e-07 -222.09421 0 262300 -222.09421 -222.09421 2.0578632e-08 4.0198863e-08 4.7729369e-08 -2.6192337e-08 -222.09421 0 262363 -222.09421 -222.09421 -7.1575994e-11 5.1020923e-12 7.3246303e-12 -2.271547e-10 -222.09421 0 Loop time of 13.0326 on 1 procs for 1268 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.088215366 -222.094206692 -222.094206692 Force two-norm initial, final = 1.03858 1.3073e-12 Force max component initial, final = 0.993672 5.01652e-13 Final line search alpha, max atom move = 1 5.01652e-13 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.327 | 11.327 | 11.327 | 0.0 | 86.91 Neigh | 0.53213 | 0.53213 | 0.53213 | 0.0 | 4.08 Comm | 0.21364 | 0.21364 | 0.21364 | 0.0 | 1.64 Output | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.00 Modify | 0.0025744 | 0.0025744 | 0.0025744 | 0.0 | 0.02 Other | | 0.957 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 262363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262363 -222.19132 -222.19132 -112.0632 26.857593 59.850646 -422.89785 -222.19132 0 262400 -222.19583 -222.19583 34.351335 28.537493 52.467816 22.048697 -222.19583 0 262500 -222.19645 -222.19645 1.4140426 1.6286009 2.070664 0.54286303 -222.19645 0 262600 -222.19648 -222.19648 -2.0522328 -2.5348509 -1.4988196 -2.1230278 -222.19648 0 262700 -222.19649 -222.19649 0.27760621 -0.24268666 0.25321645 0.82228885 -222.19649 0 262800 -222.19649 -222.19649 -0.036710638 -0.031006055 -0.037467296 -0.041658563 -222.19649 0 262900 -222.19649 -222.19649 -0.011657192 -0.032435445 0.014452887 -0.016989016 -222.19649 0 263000 -222.19649 -222.19649 -0.0038727232 -0.0093893757 -0.0006580457 -0.0015707483 -222.19649 0 263095 -222.19649 -222.19649 1.7932698e-06 -0.00026866731 0.00029446613 -2.0419011e-05 -222.19649 0 Loop time of 7.86203 on 1 procs for 732 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.191315962 -222.196486172 -222.196486172 Force two-norm initial, final = 0.968602 9.54097e-07 Force max component initial, final = 0.93346 6.49746e-07 Final line search alpha, max atom move = 1 6.49746e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5195 | 6.5195 | 6.5195 | 0.0 | 82.92 Neigh | 0.55401 | 0.55401 | 0.55401 | 0.0 | 7.05 Comm | 0.25575 | 0.25575 | 0.25575 | 0.0 | 3.25 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.021847 | 0.021847 | 0.021847 | 0.0 | 0.28 Other | | 0.5107 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 154 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 : 263095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263095 -222.277 -222.277 -94.405915 -11.847508 78.654691 -350.02493 -222.277 0 263100 -222.27933 -222.27933 -57.552126 -79.513077 -26.565049 -66.57825 -222.27933 0 263200 -222.28055 -222.28055 16.581772 4.3059284 -6.1045764 51.543963 -222.28055 0 263300 -222.28062 -222.28062 -0.4898287 -0.91038097 -0.62377211 0.064666982 -222.28062 0 263400 -222.28062 -222.28062 0.38234067 0.091523749 0.25447994 0.80101832 -222.28062 0 263500 -222.28062 -222.28062 -0.10659525 0.020882318 -0.22790401 -0.11276406 -222.28062 0 263600 -222.28062 -222.28062 0.062899551 0.052037904 0.059662196 0.076998552 -222.28062 0 263700 -222.28062 -222.28062 -0.00098229457 -0.014515719 0.0045251747 0.0070436603 -222.28062 0 263800 -222.28062 -222.28062 6.4758547e-05 0.00034792344 -0.00027245558 0.00011880778 -222.28062 0 263900 -222.28062 -222.28062 -5.2216451e-07 -4.9552603e-06 1.0720335e-06 2.3167333e-06 -222.28062 0 264000 -222.28062 -222.28062 -2.7962561e-08 -3.8783442e-08 -8.3798755e-09 -3.6724365e-08 -222.28062 0 264067 -222.28062 -222.28062 -4.0151074e-08 -2.0411194e-08 -2.5601057e-08 -7.4440972e-08 -222.28062 0 Loop time of 10.1596 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.277002849 -222.280620495 -222.280620495 Force two-norm initial, final = 0.811875 1.79587e-10 Force max component initial, final = 0.772366 1.64284e-10 Final line search alpha, max atom move = 1 1.64284e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6751 | 8.6751 | 8.6751 | 0.0 | 85.39 Neigh | 0.4661 | 0.4661 | 0.4661 | 0.0 | 4.59 Comm | 0.27629 | 0.27629 | 0.27629 | 0.0 | 2.72 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.018253 | 0.018253 | 0.018253 | 0.0 | 0.18 Other | | 0.7235 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 138 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264067 -222.33984 -222.33984 -66.304506 -43.229888 96.900906 -252.58453 -222.33984 0 264100 -222.34152 -222.34152 -10.290836 -18.044129 -6.9895665 -5.8388117 -222.34152 0 264200 -222.34168 -222.34168 0.43992331 -0.39843658 -1.9380091 3.6562156 -222.34168 0 264300 -222.34169 -222.34169 0.13391572 0.50055237 0.10541634 -0.20422155 -222.34169 0 264400 -222.34169 -222.34169 -0.33991872 -0.52840885 -0.25950494 -0.23184237 -222.34169 0 264500 -222.34169 -222.34169 0.052127664 0.15876535 -0.10427526 0.10189291 -222.34169 0 264600 -222.34169 -222.34169 0.0035653577 0.0059292879 0.00096418109 0.003802604 -222.34169 0 264700 -222.34169 -222.34169 0.00022367554 0.00027880702 0.00026650529 0.00012571429 -222.34169 0 264781 -222.34169 -222.34169 3.2044923e-08 -1.336113e-06 6.8721186e-08 1.3635266e-06 -222.34169 0 Loop time of 7.55536 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 = -222.339839868 -222.341687191 -222.341687191 Force two-norm initial, final = 0.617708 1.12499e-08 Force max component initial, final = 0.557203 3.00832e-09 Final line search alpha, max atom move = 1 3.00832e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3546 | 6.3546 | 6.3546 | 0.0 | 84.11 Neigh | 0.46153 | 0.46153 | 0.46153 | 0.0 | 6.11 Comm | 0.1477 | 0.1477 | 0.1477 | 0.0 | 1.95 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0013907 | 0.0013907 | 0.0013907 | 0.0 | 0.02 Other | | 0.59 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 127 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 : 264781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264781 -222.37386 -222.37386 -53.245569 -126.84297 114.2523 -147.14604 -222.37386 0 264800 -222.37443 -222.37443 -3.4423872 -7.3004457 2.8132818 -5.8399978 -222.37443 0 264900 -222.37455 -222.37455 -0.01373217 -0.33627376 -0.51124983 0.80632708 -222.37455 0 265000 -222.37456 -222.37456 0.40654176 -0.96245781 1.0317705 1.1503126 -222.37456 0 265100 -222.37456 -222.37456 0.26203143 -0.15047906 0.84317377 0.093399576 -222.37456 0 265200 -222.37456 -222.37456 -0.34745924 -0.63578521 -0.38093346 -0.025659054 -222.37456 0 265300 -222.37456 -222.37456 0.008050643 -0.028838594 -0.0047896674 0.05778019 -222.37456 0 265400 -222.37456 -222.37456 -0.0075080186 -0.04713114 -0.0092274435 0.033834528 -222.37456 0 265500 -222.37456 -222.37456 -0.0020493731 -0.025737941 0.016727317 0.0028625055 -222.37456 0 265600 -222.37456 -222.37456 -0.00031860014 -0.00081146973 -0.001266393 0.0011220624 -222.37456 0 265601 -222.37456 -222.37456 0.00023254079 0.00026376017 0.00014342307 0.00029043912 -222.37456 0 Loop time of 8.37179 on 1 procs for 820 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.373858027 -222.374559391 -222.374559391 Force two-norm initial, final = 0.502451 1.0984e-06 Force max component initial, final = 0.324549 6.40611e-07 Final line search alpha, max atom move = 1 6.40611e-07 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3337 | 7.3337 | 7.3337 | 0.0 | 87.60 Neigh | 0.27379 | 0.27379 | 0.27379 | 0.0 | 3.27 Comm | 0.18917 | 0.18917 | 0.18917 | 0.0 | 2.26 Output | 0.020656 | 0.020656 | 0.020656 | 0.0 | 0.25 Modify | 0.0016482 | 0.0016482 | 0.0016482 | 0.0 | 0.02 Other | | 0.5528 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 64 Dangerous builds = 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 : 265601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265601 -222.37866 -222.37866 1.9025145 -134.11969 149.69379 -9.8665539 -222.37866 0 265700 -222.37878 -222.37878 0.043542408 -0.45670313 0.28605441 0.30127594 -222.37878 0 265800 -222.37878 -222.37878 0.019526175 -0.1136773 0.027979384 0.14427645 -222.37878 0 265900 -222.37878 -222.37878 0.14340984 0.11595669 0.26069022 0.05358261 -222.37878 0 266000 -222.37878 -222.37878 -0.0005499531 -0.0049610886 0.002121487 0.0011897423 -222.37878 0 266100 -222.37878 -222.37878 1.2467476e-05 -1.0780152e-05 -1.5221214e-05 6.3403794e-05 -222.37878 0 266200 -222.37878 -222.37878 3.7546573e-08 4.967652e-08 -7.1104013e-08 1.3406721e-07 -222.37878 0 266278 -222.37878 -222.37878 -2.2496525e-10 -4.5828566e-09 -4.3557932e-09 8.2637541e-09 -222.37878 0 Loop time of 6.77578 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.378661864 -222.378778659 -222.378778659 Force two-norm initial, final = 0.444171 4.62865e-11 Force max component initial, final = 0.33012 1.82244e-11 Final line search alpha, max atom move = 1 1.82244e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0706 | 6.0706 | 6.0706 | 0.0 | 89.59 Neigh | 0.072105 | 0.072105 | 0.072105 | 0.0 | 1.06 Comm | 0.16523 | 0.16523 | 0.16523 | 0.0 | 2.44 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.0012901 | 0.0012901 | 0.0012901 | 0.0 | 0.02 Other | | 0.4664 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 23 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 : 266278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266278 -222.35669 -222.35669 28.092802 -162.71627 156.52456 90.470117 -222.35669 0 266300 -222.35702 -222.35702 0.78675555 -17.597023 -7.6661789 27.623468 -222.35702 0 266400 -222.35705 -222.35705 0.70376333 0.3002584 0.98729817 0.82373341 -222.35705 0 266500 -222.35705 -222.35705 -0.027276862 0.20718736 -0.27823003 -0.010787907 -222.35705 0 266600 -222.35706 -222.35706 -0.10785732 0.079219981 -0.18196208 -0.22082986 -222.35706 0 266700 -222.35706 -222.35706 0.0016177332 0.00015148966 0.0063959389 -0.0016942288 -222.35706 0 266800 -222.35706 -222.35706 2.4384857e-06 0.00044566597 -0.00017083964 -0.00026751088 -222.35706 0 266900 -222.35706 -222.35706 7.537848e-05 8.6267652e-05 0.00010789888 3.1968904e-05 -222.35706 0 266966 -222.35706 -222.35706 -2.9123083e-06 -2.4231872e-06 -3.0928283e-06 -3.2209093e-06 -222.35706 0 Loop time of 6.91003 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 = -222.356693319 -222.357055058 -222.357055058 Force two-norm initial, final = 0.538746 1.2081e-08 Force max component initial, final = 0.35884 7.10287e-09 Final line search alpha, max atom move = 1 7.10287e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1901 | 6.1901 | 6.1901 | 0.0 | 89.58 Neigh | 0.14299 | 0.14299 | 0.14299 | 0.0 | 2.07 Comm | 0.12999 | 0.12999 | 0.12999 | 0.0 | 1.88 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.02 Other | | 0.4453 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 52 Dangerous builds = 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 : 266966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266966 -222.31183 -222.31183 52.321512 1.4065397 -37.022446 192.58044 -222.31183 0 267000 -222.31279 -222.31279 2.4466834 3.1931738 3.1699468 0.97692961 -222.31279 0 267100 -222.31292 -222.31292 0.3022146 0.43976333 0.070730983 0.39614948 -222.31292 0 267200 -222.31292 -222.31292 -0.73915145 -0.65411765 -0.51217886 -1.0511578 -222.31292 0 267300 -222.31292 -222.31292 0.0015406668 0.0019588394 0.0010871962 0.0015759649 -222.31292 0 267394 -222.31292 -222.31292 -1.6840598e-07 -2.2324833e-07 -3.7865386e-08 -2.4410421e-07 -222.31292 0 Loop time of 4.56683 on 1 procs for 428 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.311831925 -222.312918839 -222.312918839 Force two-norm initial, final = 0.442911 5.56225e-09 Force max component initial, final = 0.424729 1.15359e-09 Final line search alpha, max atom move = 1 1.15359e-09 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9174 | 3.9174 | 3.9174 | 0.0 | 85.78 Neigh | 0.23283 | 0.23283 | 0.23283 | 0.0 | 5.10 Comm | 0.10201 | 0.10201 | 0.10201 | 0.0 | 2.23 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.00 Modify | 0.037571 | 0.037571 | 0.037571 | 0.0 | 0.82 Other | | 0.2769 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 84 Dangerous builds = 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 : 267394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267394 -222.26492 -222.26492 60.663726 -159.34004 126.71993 214.6113 -222.26492 0 267400 -222.26579 -222.26579 19.533811 0.11291427 33.420385 25.068134 -222.26579 0 267500 -222.26622 -222.26622 3.7110423 3.6300943 3.2136638 4.2893688 -222.26622 0 267600 -222.26623 -222.26623 0.084747224 -0.089299241 0.20449781 0.1390431 -222.26623 0 267700 -222.26623 -222.26623 0.20045452 0.060979737 0.0070710801 0.53331276 -222.26623 0 267800 -222.26623 -222.26623 -0.069049818 -0.10132164 -0.21880097 0.11297315 -222.26623 0 267900 -222.26623 -222.26623 0.023000884 0.053349238 -0.073458126 0.089111539 -222.26623 0 268000 -222.26623 -222.26623 -0.00062433559 -0.00092540809 -0.0007018153 -0.00024578339 -222.26623 0 268100 -222.26623 -222.26623 1.22285e-06 1.4562734e-06 1.4902912e-06 7.2198542e-07 -222.26623 0 268147 -222.26623 -222.26623 2.856169e-08 9.3698133e-08 -5.3819278e-08 4.5806215e-08 -222.26623 0 Loop time of 7.77666 on 1 procs for 753 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.264917195 -222.266233183 -222.266233183 Force two-norm initial, final = 0.661288 3.48369e-08 Force max component initial, final = 0.473401 9.78052e-09 Final line search alpha, max atom move = 1 9.78052e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7466 | 6.7466 | 6.7466 | 0.0 | 86.75 Neigh | 0.36076 | 0.36076 | 0.36076 | 0.0 | 4.64 Comm | 0.1876 | 0.1876 | 0.1876 | 0.0 | 2.41 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.021855 | 0.021855 | 0.021855 | 0.0 | 0.28 Other | | 0.4597 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 268147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268147 -222.2089 -222.2089 70.488008 -163.06132 122.1219 252.40344 -222.2089 0 268200 -222.21059 -222.21059 -13.891907 5.4719041 1.5282865 -48.675911 -222.21059 0 268300 -222.21065 -222.21065 -0.25466936 -0.8943367 0.021445861 0.10888275 -222.21065 0 268400 -222.21065 -222.21065 -0.11841542 -0.52524353 -0.083154327 0.25315159 -222.21065 0 268500 -222.21065 -222.21065 -0.029850709 -0.44692133 0.37543381 -0.018064603 -222.21065 0 268578 -222.21065 -222.21065 -0.0066246559 -0.0056195774 -0.0070446121 -0.0072097781 -222.21065 0 Loop time of 4.65983 on 1 procs for 431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.208895321 -222.210650771 -222.210650771 Force two-norm initial, final = 0.72673 2.7801e-05 Force max component initial, final = 0.556849 1.59046e-05 Final line search alpha, max atom move = 1 1.59046e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9675 | 3.9675 | 3.9675 | 0.0 | 85.14 Neigh | 0.29849 | 0.29849 | 0.29849 | 0.0 | 6.41 Comm | 0.13547 | 0.13547 | 0.13547 | 0.0 | 2.91 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.02 Other | | 0.2574 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 268578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268578 -222.15117 -222.15117 59.542969 -162.97184 100.37715 241.2236 -222.15117 0 268600 -222.1527 -222.1527 2.4433795 1.4477549 6.0869259 -0.20454243 -222.1527 0 268700 -222.15286 -222.15286 -0.53752072 -1.3211141 -1.5674055 1.2759574 -222.15286 0 268800 -222.15286 -222.15286 0.13816236 -0.8442071 1.1522543 0.10643988 -222.15286 0 268900 -222.15286 -222.15286 0.035672845 0.82147799 0.031610253 -0.74606971 -222.15286 0 269000 -222.15286 -222.15286 0.075489387 0.13873119 0.038042366 0.049694608 -222.15286 0 269100 -222.15286 -222.15286 0.1174547 0.32128727 -0.0327133 0.06379012 -222.15286 0 269200 -222.15286 -222.15286 0.048387722 0.014734602 0.13415215 -0.0037235816 -222.15286 0 269300 -222.15286 -222.15286 0.00067999512 0.0058563394 0.015593974 -0.019410328 -222.15286 0 269335 -222.15286 -222.15286 -0.0022178827 -0.0021933325 -0.0070553927 0.0025950772 -222.15286 0 Loop time of 7.69138 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.151170662 -222.152863661 -222.152863661 Force two-norm initial, final = 0.691497 2.0292e-05 Force max component initial, final = 0.532279 1.55683e-05 Final line search alpha, max atom move = 1 1.55683e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7499 | 6.7499 | 6.7499 | 0.0 | 87.76 Neigh | 0.18002 | 0.18002 | 0.18002 | 0.0 | 2.34 Comm | 0.30047 | 0.30047 | 0.30047 | 0.0 | 3.91 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.0014434 | 0.0014434 | 0.0014434 | 0.0 | 0.02 Other | | 0.4594 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 269335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269335 -222.09673 -222.09673 56.907065 -143.0611 85.765579 228.01671 -222.09673 0 269400 -222.09816 -222.09816 -10.873433 -28.970456 9.0312833 -12.681128 -222.09816 0 269500 -222.09821 -222.09821 1.9691763 4.4590899 0.47451627 0.97392269 -222.09821 0 269600 -222.09821 -222.09821 -0.08940316 -0.20285279 0.12258868 -0.18794537 -222.09821 0 269700 -222.09821 -222.09821 0.12218654 0.42506138 -0.31901227 0.26051051 -222.09821 0 269800 -222.09821 -222.09821 0.042466787 0.030605975 0.070186224 0.026608162 -222.09821 0 269900 -222.09821 -222.09821 0.0024392487 0.001020801 0.012683332 -0.0063863872 -222.09821 0 270000 -222.09821 -222.09821 0.00061459344 -0.0029826463 0.0030458778 0.0017805488 -222.09821 0 270100 -222.09821 -222.09821 3.083019e-06 -2.2280807e-05 -5.7013131e-06 3.7231177e-05 -222.09821 0 270200 -222.09821 -222.09821 8.8655051e-09 1.0833025e-08 1.5626021e-08 1.374697e-10 -222.09821 0 270300 -222.09821 -222.09821 2.4481101e-08 4.5114138e-08 3.7632551e-08 -9.3033843e-09 -222.09821 0 270400 -222.09821 -222.09821 1.0916084e-09 1.3829198e-08 4.7576343e-09 -1.5312008e-08 -222.09821 0 270455 -222.09821 -222.09821 2.2088725e-09 2.1471972e-09 3.7230163e-09 7.5640406e-10 -222.09821 0 Loop time of 11.2533 on 1 procs for 1120 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.096734874 -222.098214622 -222.098214622 Force two-norm initial, final = 0.635009 1.16658e-11 Force max component initial, final = 0.503216 8.21665e-12 Final line search alpha, max atom move = 1 8.21665e-12 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9967 | 9.9967 | 9.9967 | 0.0 | 88.83 Neigh | 0.24088 | 0.24088 | 0.24088 | 0.0 | 2.14 Comm | 0.25764 | 0.25764 | 0.25764 | 0.0 | 2.29 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.018511 | 0.018511 | 0.018511 | 0.0 | 0.16 Other | | 0.7392 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270455 -222.05009 -222.05009 49.375603 -116.4672 68.832271 195.76174 -222.05009 0 270500 -222.05112 -222.05112 -10.067795 -8.5492751 -19.864681 -1.78943 -222.05112 0 270600 -222.05116 -222.05116 0.11718283 -0.63295751 0.22408179 0.76042421 -222.05116 0 270700 -222.05116 -222.05116 -0.036884343 0.042300647 0.095690129 -0.24864381 -222.05116 0 270800 -222.05116 -222.05116 0.083596281 0.14286067 0.043929965 0.063998205 -222.05116 0 270900 -222.05116 -222.05116 0.016979927 -0.010501428 0.045057529 0.01638368 -222.05116 0 271000 -222.05116 -222.05116 -1.6964348e-05 -2.3213248e-05 -7.6060391e-06 -2.0073758e-05 -222.05116 0 271010 -222.05116 -222.05116 -3.6376252e-06 3.6328558e-06 -2.1606318e-06 -1.2385099e-05 -222.05116 0 Loop time of 5.68994 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.050086512 -222.051163091 -222.051163091 Force two-norm initial, final = 0.535205 1.29802e-07 Force max component initial, final = 0.432097 2.94919e-08 Final line search alpha, max atom move = 1 2.94919e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0139 | 5.0139 | 5.0139 | 0.0 | 88.12 Neigh | 0.19915 | 0.19915 | 0.19915 | 0.0 | 3.50 Comm | 0.14617 | 0.14617 | 0.14617 | 0.0 | 2.57 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.02 Other | | 0.3294 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 271010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271010 -222.01423 -222.01423 38.347673 -85.428739 50.579049 149.89271 -222.01423 0 271100 -222.0149 -222.0149 0.90233775 -6.9966713 1.4140249 8.2896597 -222.0149 0 271200 -222.01491 -222.01491 -0.051119837 -0.18084681 0.15409208 -0.12660478 -222.01491 0 271300 -222.01491 -222.01491 0.095198408 0.081566456 0.097217786 0.10681098 -222.01491 0 271400 -222.01491 -222.01491 0.00021184244 0.00048899813 0.00055514593 -0.00040861675 -222.01491 0 271500 -222.01491 -222.01491 8.0479547e-06 1.0949346e-05 4.304701e-05 -2.9852492e-05 -222.01491 0 271600 -222.01491 -222.01491 6.9708673e-08 1.2951107e-07 7.3991872e-08 5.6230737e-09 -222.01491 0 271700 -222.01491 -222.01491 -1.7915889e-08 -1.3117305e-09 -2.852085e-08 -2.3915087e-08 -222.01491 0 271800 -222.01491 -222.01491 3.4287662e-10 2.8493423e-09 -1.7607231e-10 -1.6446402e-09 -222.01491 0 271848 -222.01491 -222.01491 3.2499091e-10 8.2451483e-10 7.7201188e-10 -6.2155397e-10 -222.01491 0 Loop time of 8.48622 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.014228254 -222.014907135 -222.014907135 Force two-norm initial, final = 0.404568 3.28485e-12 Force max component initial, final = 0.330897 1.8206e-12 Final line search alpha, max atom move = 1 1.8206e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.465 | 7.465 | 7.465 | 0.0 | 87.97 Neigh | 0.16875 | 0.16875 | 0.16875 | 0.0 | 1.99 Comm | 0.18511 | 0.18511 | 0.18511 | 0.0 | 2.18 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0016949 | 0.0016949 | 0.0016949 | 0.0 | 0.02 Other | | 0.6654 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 271848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271848 -221.99196 -221.99196 30.867945 -41.40126 38.082414 95.922683 -221.99196 0 271900 -221.99221 -221.99221 -1.5595348 -0.87487172 -4.2271549 0.42342219 -221.99221 0 272000 -221.99223 -221.99223 1.1678482 2.312745 0.26282281 0.92797662 -221.99223 0 272100 -221.99223 -221.99223 0.18260936 -0.0097174725 0.62757505 -0.070029493 -221.99223 0 272200 -221.99223 -221.99223 0.042598418 0.094125253 -0.041116158 0.074786159 -221.99223 0 272300 -221.99223 -221.99223 0.00035011976 0.00076563603 0.00083149293 -0.00054676969 -221.99223 0 272400 -221.99223 -221.99223 1.2463773e-06 3.0619617e-07 -3.2942234e-07 3.762358e-06 -221.99223 0 272500 -221.99223 -221.99223 -3.7580139e-07 -1.9706255e-07 -2.928402e-07 -6.375014e-07 -221.99223 0 272565 -221.99223 -221.99223 -9.8927184e-09 -9.2430536e-09 -2.1106994e-09 -1.8324402e-08 -221.99223 0 Loop time of 7.33955 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.991963616 -221.992226656 -221.992226656 Force two-norm initial, final = 0.250727 9.18882e-11 Force max component initial, final = 0.211785 4.04574e-11 Final line search alpha, max atom move = 1 4.04574e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3691 | 6.3691 | 6.3691 | 0.0 | 86.78 Neigh | 0.219 | 0.219 | 0.219 | 0.0 | 2.98 Comm | 0.14867 | 0.14867 | 0.14867 | 0.0 | 2.03 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.02 Other | | 0.6011 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 272565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272565 -221.98478 -221.98478 28.339608 6.0792205 23.105804 55.833799 -221.98478 0 272600 -221.98486 -221.98486 -0.59404348 -0.26176232 -0.67729151 -0.8430766 -221.98486 0 272700 -221.98486 -221.98486 -0.58037404 0.22620625 -0.95720192 -1.0101264 -221.98486 0 272800 -221.98487 -221.98487 0.0079970057 0.34395661 -0.83177589 0.5118103 -221.98487 0 272900 -221.98487 -221.98487 -0.26995189 -0.056733537 -0.8898146 0.13669246 -221.98487 0 273000 -221.98487 -221.98487 -0.087168762 -0.10372973 0.13860465 -0.29638121 -221.98487 0 273100 -221.98487 -221.98487 -0.098561426 -0.35909013 -0.15833572 0.22174157 -221.98487 0 273200 -221.98487 -221.98487 -0.16168386 -0.12265436 -0.18193742 -0.1804598 -221.98487 0 273300 -221.98487 -221.98487 -0.022532621 -0.06321227 0.028615595 -0.03300119 -221.98487 0 273400 -221.98487 -221.98487 0.0005797776 0.0039294626 -0.00041186077 -0.0017782691 -221.98487 0 273500 -221.98487 -221.98487 -0.0014691135 0.00065160524 -0.003031331 -0.0020276146 -221.98487 0 273582 -221.98487 -221.98487 -2.6920389e-05 -6.6483914e-05 2.0367813e-06 -1.6314034e-05 -221.98487 0 Loop time of 10.1586 on 1 procs for 1017 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.984777761 -221.984868551 -221.984868551 Force two-norm initial, final = 0.136539 1.56438e-07 Force max component initial, final = 0.123284 1.4681e-07 Final line search alpha, max atom move = 1 1.4681e-07 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8396 | 8.8396 | 8.8396 | 0.0 | 87.02 Neigh | 0.10842 | 0.10842 | 0.10842 | 0.0 | 1.07 Comm | 0.37808 | 0.37808 | 0.37808 | 0.0 | 3.72 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.022441 | 0.022441 | 0.022441 | 0.0 | 0.22 Other | | 0.8098 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 22 Dangerous builds = 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 : 273582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273582 -221.99203 -221.99203 -14.305806 4.0258555 -15.635948 -31.307326 -221.99203 0 273600 -221.99207 -221.99207 -1.4577796 -1.699896 -0.19522895 -2.4782139 -221.99207 0 273700 -221.99207 -221.99207 0.3104354 0.82649403 0.038259462 0.066552707 -221.99207 0 273800 -221.99207 -221.99207 0.0043016466 -0.20508829 0.72110007 -0.50310684 -221.99207 0 273900 -221.99207 -221.99207 -0.19704627 -0.23128465 -0.46017544 0.10032128 -221.99207 0 274000 -221.99207 -221.99207 0.014832936 0.0023506621 0.0091985369 0.032949608 -221.99207 0 274100 -221.99207 -221.99207 0.00021895252 0.015936808 -0.0080595708 -0.0072203794 -221.99207 0 274200 -221.99207 -221.99207 5.8671808e-06 -0.00019959198 -0.00020790192 0.00042509544 -221.99207 0 274300 -221.99207 -221.99207 6.3750565e-07 -3.7922007e-06 -3.0502897e-06 8.7550073e-06 -221.99207 0 274353 -221.99207 -221.99207 -1.8647488e-08 -6.0317634e-07 -6.3459506e-07 1.1818289e-06 -221.99207 0 Loop time of 7.63409 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -221.992032541 -221.992068914 -221.992068914 Force two-norm initial, final = 0.0799565 1.53701e-08 Force max component initial, final = 0.0691333 3.05592e-09 Final line search alpha, max atom move = 0.5 1.52796e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8225 | 6.8225 | 6.8225 | 0.0 | 89.37 Neigh | 0.071185 | 0.071185 | 0.071185 | 0.0 | 0.93 Comm | 0.14381 | 0.14381 | 0.14381 | 0.0 | 1.88 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0015473 | 0.0015473 | 0.0015473 | 0.0 | 0.02 Other | | 0.5948 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 16 Dangerous builds = 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 : 274353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274353 -222.01357 -222.01357 -29.240215 36.873911 -35.069204 -89.525352 -222.01357 0 274400 -222.01379 -222.01379 1.4465026 1.7738925 2.2519451 0.31367027 -222.01379 0 274500 -222.0138 -222.0138 0.24204219 0.80242842 0.31777604 -0.3940779 -222.0138 0 274600 -222.0138 -222.0138 0.11023797 0.54504528 -0.10530369 -0.10902769 -222.0138 0 274700 -222.0138 -222.0138 0.23036954 0.31102306 0.3759774 0.0041081619 -222.0138 0 274800 -222.0138 -222.0138 0.0051135755 -0.024019077 0.04907321 -0.009713407 -222.0138 0 274815 -222.0138 -222.0138 -0.001539226 0.026735612 -0.012590348 -0.018762942 -222.0138 0 Loop time of 4.69505 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 = -222.013571942 -222.013800073 -222.013800073 Force two-norm initial, final = 0.232069 7.74532e-05 Force max component initial, final = 0.197684 5.90279e-05 Final line search alpha, max atom move = 1 5.90279e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0048 | 4.0048 | 4.0048 | 0.0 | 85.30 Neigh | 0.12484 | 0.12484 | 0.12484 | 0.0 | 2.66 Comm | 0.16562 | 0.16562 | 0.16562 | 0.0 | 3.53 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.02 Other | | 0.3987 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 274815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274815 -222.04785 -222.04785 -35.167895 79.876455 -46.085467 -139.29467 -222.04785 0 274900 -222.04839 -222.04839 -9.9932583 -2.8323116 -12.161701 -14.985762 -222.04839 0 275000 -222.04841 -222.04841 1.6995171 1.6552773 2.9109522 0.5323219 -222.04841 0 275100 -222.04841 -222.04841 -0.3293095 -1.0991834 -0.16888639 0.28014126 -222.04841 0 275200 -222.04841 -222.04841 0.34270121 0.34010725 0.1506343 0.53736207 -222.04841 0 275300 -222.04841 -222.04841 -0.018877759 -0.019142124 -0.067209229 0.029718077 -222.04841 0 275400 -222.04841 -222.04841 0.077243048 0.18066657 0.056649993 -0.0055874149 -222.04841 0 275500 -222.04841 -222.04841 -0.030282033 -0.0056374936 -0.040192795 -0.045015809 -222.04841 0 275600 -222.04841 -222.04841 -3.235994e-06 -0.00015356715 -0.00019793894 0.00034179811 -222.04841 0 275700 -222.04841 -222.04841 2.7257774e-08 -6.5627664e-07 6.4345974e-07 9.459022e-08 -222.04841 0 275800 -222.04841 -222.04841 8.8785021e-09 8.2431659e-09 4.0990381e-09 1.4293302e-08 -222.04841 0 275841 -222.04841 -222.04841 -5.448268e-09 -9.8286005e-09 -5.7855095e-09 -7.3069402e-10 -222.04841 0 Loop time of 10.382 on 1 procs for 1026 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.047845961 -222.048408131 -222.048408131 Force two-norm initial, final = 0.375898 3.99986e-11 Force max component initial, final = 0.307556 2.16965e-11 Final line search alpha, max atom move = 1 2.16965e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.126 | 9.126 | 9.126 | 0.0 | 87.90 Neigh | 0.27971 | 0.27971 | 0.27971 | 0.0 | 2.69 Comm | 0.33548 | 0.33548 | 0.33548 | 0.0 | 3.23 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0020661 | 0.0020661 | 0.0020661 | 0.0 | 0.02 Other | | 0.6385 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 275841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275841 -222.09291 -222.09291 -45.606537 109.15028 -63.03047 -182.93942 -222.09291 0 275900 -222.09386 -222.09386 2.2514668 8.9690677 -11.150084 8.9354171 -222.09386 0 276000 -222.09389 -222.09389 0.1281259 -0.58294586 0.22341706 0.7439065 -222.09389 0 276100 -222.09389 -222.09389 0.047543123 0.050875931 -0.28889801 0.38065145 -222.09389 0 276200 -222.09389 -222.09389 0.0068852565 0.0040874498 0.036671409 -0.020103089 -222.09389 0 276300 -222.09389 -222.09389 0.00012353991 0.00018635179 -0.00021944317 0.00040371112 -222.09389 0 276400 -222.09389 -222.09389 -9.2922148e-08 -4.4389886e-07 -4.2224088e-07 5.8737329e-07 -222.09389 0 276500 -222.09389 -222.09389 2.9058125e-08 3.3232798e-08 2.9309309e-08 2.4632269e-08 -222.09389 0 276556 -222.09389 -222.09389 3.601969e-09 -2.1446326e-09 1.4553033e-08 -1.6024931e-09 -222.09389 0 Loop time of 7.3175 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.09290542 -222.093891558 -222.093891558 Force two-norm initial, final = 0.499687 3.31107e-11 Force max component initial, final = 0.403881 3.21279e-11 Final line search alpha, max atom move = 1 3.21279e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.362 | 6.362 | 6.362 | 0.0 | 86.94 Neigh | 0.24898 | 0.24898 | 0.24898 | 0.0 | 3.40 Comm | 0.19326 | 0.19326 | 0.19326 | 0.0 | 2.64 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.00 Modify | 0.0015044 | 0.0015044 | 0.0015044 | 0.0 | 0.02 Other | | 0.5115 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 64 Dangerous builds = 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 : 276556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276556 -222.14596 -222.14596 -39.161978 154.14773 -78.551311 -193.08236 -222.14596 0 276600 -222.14718 -222.14718 15.211009 2.249617 43.452808 -0.069397354 -222.14718 0 276700 -222.14725 -222.14725 1.7093124 2.1318796 -0.56375714 3.5598148 -222.14725 0 276800 -222.14725 -222.14725 0.88814657 1.3734558 0.52305661 0.76792732 -222.14725 0 276900 -222.14725 -222.14725 -0.052519216 0.29296561 -0.27038742 -0.18013585 -222.14725 0 277000 -222.14725 -222.14725 0.0013962489 0.016125583 0.020656015 -0.032592851 -222.14725 0 277100 -222.14725 -222.14725 -0.019829474 -0.022730705 -0.0040472248 -0.032710491 -222.14725 0 277200 -222.14725 -222.14725 -0.0062469021 -0.01662036 -0.0079030062 0.0057826596 -222.14725 0 277300 -222.14725 -222.14725 0.041950614 0.039029696 0.053674581 0.033147564 -222.14725 0 277400 -222.14725 -222.14725 0.0010389788 0.00087530063 0.0010837603 0.0011578753 -222.14725 0 277500 -222.14725 -222.14725 2.337916e-06 1.9107406e-06 5.1157244e-06 -1.2717049e-08 -222.14725 0 277507 -222.14725 -222.14725 -3.732417e-07 -4.8579155e-07 -3.4418028e-07 -2.8975325e-07 -222.14725 0 Loop time of 9.79837 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 = -222.14596244 -222.147247805 -222.147247805 Force two-norm initial, final = 0.582707 3.37873e-09 Force max component initial, final = 0.426219 1.07197e-09 Final line search alpha, max atom move = 1 1.07197e-09 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4856 | 8.4856 | 8.4856 | 0.0 | 86.60 Neigh | 0.37373 | 0.37373 | 0.37373 | 0.0 | 3.81 Comm | 0.21635 | 0.21635 | 0.21635 | 0.0 | 2.21 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.0020571 | 0.0020571 | 0.0020571 | 0.0 | 0.02 Other | | 0.7203 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277507 -222.20354 -222.20354 -56.814595 165.84584 -106.28161 -230.00801 -222.20354 0 277600 -222.20516 -222.20516 3.3925892 2.5545333 4.3609752 3.2622591 -222.20516 0 277700 -222.20517 -222.20517 -0.25976573 0.13859183 -1.2051955 0.28730646 -222.20517 0 277800 -222.20518 -222.20518 -0.014380512 0.09587132 -0.1098854 -0.029127452 -222.20518 0 277900 -222.20518 -222.20518 0.084388836 0.028319251 0.27368649 -0.04883923 -222.20518 0 278000 -222.20518 -222.20518 0.00035197368 -3.0366706e-05 -7.4166411e-05 0.0011604541 -222.20518 0 278100 -222.20518 -222.20518 6.1237089e-06 -4.8987849e-05 7.171651e-05 -4.3575338e-06 -222.20518 0 278200 -222.20518 -222.20518 1.9815496e-08 1.7530981e-07 6.072893e-08 -1.7659226e-07 -222.20518 0 278300 -222.20518 -222.20518 -2.003722e-08 -5.8651648e-08 -4.4617259e-08 4.3157248e-08 -222.20518 0 278386 -222.20518 -222.20518 -3.2594662e-09 -5.1375129e-09 -3.6474121e-09 -9.9347354e-10 -222.20518 0 Loop time of 9.11922 on 1 procs for 879 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.203541645 -222.205175257 -222.205175257 Force two-norm initial, final = 0.679235 1.60237e-11 Force max component initial, final = 0.507654 1.13341e-11 Final line search alpha, max atom move = 1 1.13341e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.786 | 7.786 | 7.786 | 0.0 | 85.38 Neigh | 0.34068 | 0.34068 | 0.34068 | 0.0 | 3.74 Comm | 0.21415 | 0.21415 | 0.21415 | 0.0 | 2.35 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.0019653 | 0.0019653 | 0.0019653 | 0.0 | 0.02 Other | | 0.7762 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278386 -222.26069 -222.26069 -55.657691 176.31067 -118.15028 -225.13346 -222.26069 0 278400 -222.26198 -222.26198 3.2688652 -35.767248 52.714892 -7.1410483 -222.26198 0 278500 -222.26228 -222.26228 4.0216393 7.2501148 0.66857 4.1462329 -222.26228 0 278600 -222.26229 -222.26229 0.18034408 -0.012641249 0.21086688 0.34280662 -222.26229 0 278700 -222.26229 -222.26229 0.15383594 0.25994796 0.3515429 -0.14998303 -222.26229 0 278800 -222.26229 -222.26229 0.20202405 -0.024197691 0.22556611 0.40470374 -222.26229 0 278900 -222.26229 -222.26229 0.0018144333 -0.013058912 0.018009943 0.00049226907 -222.26229 0 279000 -222.26229 -222.26229 3.4360913e-05 0.00016531447 2.4342775e-05 -8.6574509e-05 -222.26229 0 279100 -222.26229 -222.26229 5.1552987e-08 -8.1324166e-07 -4.2540779e-07 1.3933084e-06 -222.26229 0 279130 -222.26229 -222.26229 1.4774144e-07 1.795709e-05 -1.6340177e-05 -1.1736886e-06 -222.26229 0 Loop time of 7.74551 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.260691844 -222.262290198 -222.262290198 Force two-norm initial, final = 0.692972 5.4463e-08 Force max component initial, final = 0.496818 3.96087e-08 Final line search alpha, max atom move = 1 3.96087e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7037 | 6.7037 | 6.7037 | 0.0 | 86.55 Neigh | 0.36996 | 0.36996 | 0.36996 | 0.0 | 4.78 Comm | 0.1471 | 0.1471 | 0.1471 | 0.0 | 1.90 Output | 0.020607 | 0.020607 | 0.020607 | 0.0 | 0.27 Modify | 0.001498 | 0.001498 | 0.001498 | 0.0 | 0.02 Other | | 0.5026 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 279130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279130 -222.30977 -222.30977 -47.023739 161.28949 -109.66746 -192.69324 -222.30977 0 279200 -222.31097 -222.31097 0.82209462 4.921548 2.1623421 -4.6176062 -222.31097 0 279300 -222.31099 -222.31099 0.43391285 0.18492026 0.32206658 0.79475171 -222.31099 0 279400 -222.31099 -222.31099 -0.13447211 -0.18617464 -0.46530749 0.24806578 -222.31099 0 279500 -222.31099 -222.31099 -0.04367329 -0.042987736 -0.03050589 -0.057526245 -222.31099 0 279600 -222.31099 -222.31099 0.026216158 0.016445311 0.030807004 0.031396158 -222.31099 0 279700 -222.31099 -222.31099 0.0071952508 0.0055152914 0.0082310533 0.0078394076 -222.31099 0 279800 -222.31099 -222.31099 0.00046050718 0.00043236729 0.00093012226 1.9031986e-05 -222.31099 0 279807 -222.31099 -222.31099 -1.0906005e-05 1.7592913e-06 1.9635087e-05 -5.4112394e-05 -222.31099 0 Loop time of 6.96489 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 = -222.30977359 -222.310992427 -222.310992427 Force two-norm initial, final = 0.613494 2.77031e-07 Force max component initial, final = 0.425165 1.19406e-07 Final line search alpha, max atom move = 1 1.19406e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8785 | 5.8785 | 5.8785 | 0.0 | 84.40 Neigh | 0.38638 | 0.38638 | 0.38638 | 0.0 | 5.55 Comm | 0.29339 | 0.29339 | 0.29339 | 0.0 | 4.21 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.037995 | 0.037995 | 0.037995 | 0.0 | 0.55 Other | | 0.3684 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279807 -222.34332 -222.34332 -24.657866 155.86381 -101.77951 -128.0579 -222.34332 0 279900 -222.34391 -222.34391 -1.0601078 -4.4265951 -8.2826809 9.5289526 -222.34391 0 280000 -222.34391 -222.34391 -0.010428154 0.028702246 0.023641847 -0.083628555 -222.34391 0 280100 -222.34391 -222.34391 -0.010766623 -0.13204319 0.01389181 0.085851512 -222.34391 0 280200 -222.34391 -222.34391 -0.0098488425 -0.022137608 -0.020242314 0.012833395 -222.34391 0 280300 -222.34391 -222.34391 0.0022199463 1.5569428e-05 0.0077196643 -0.0010753949 -222.34391 0 280400 -222.34391 -222.34391 0.0021900717 0.0031732598 -0.0020844685 0.0054814239 -222.34391 0 280500 -222.34391 -222.34391 -7.7701765e-06 -2.2325334e-05 -1.1718448e-06 1.8664943e-07 -222.34391 0 280600 -222.34391 -222.34391 2.5287872e-08 3.3112805e-08 3.1449947e-08 1.1300864e-08 -222.34391 0 280700 -222.34391 -222.34391 -3.8109706e-09 -6.2287278e-09 -1.1512735e-09 -4.0529106e-09 -222.34391 0 280724 -222.34391 -222.34391 -1.5373483e-09 -1.1939396e-09 -2.3634271e-09 -1.0546782e-09 -222.34391 0 Loop time of 9.3034 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.343318281 -222.34391189 -222.34391189 Force two-norm initial, final = 0.503303 1.03014e-11 Force max component initial, final = 0.343855 5.21471e-12 Final line search alpha, max atom move = 1 5.21471e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.297 | 8.297 | 8.297 | 0.0 | 89.18 Neigh | 0.15692 | 0.15692 | 0.15692 | 0.0 | 1.69 Comm | 0.26179 | 0.26179 | 0.26179 | 0.0 | 2.81 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0018728 | 0.0018728 | 0.0018728 | 0.0 | 0.02 Other | | 0.5856 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 280724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280724 -222.35329 -222.35329 -15.312404 126.41801 -113.49488 -58.860342 -222.35329 0 280800 -222.35344 -222.35344 -0.89476502 -1.4385734 0.14647352 -1.3921952 -222.35344 0 280900 -222.35344 -222.35344 0.37398601 0.028079637 0.62969601 0.46418239 -222.35344 0 281000 -222.35344 -222.35344 0.054211699 0.1456635 0.0054289131 0.011542683 -222.35344 0 281100 -222.35345 -222.35345 0.0013213049 0.011198158 0.010958526 -0.018192769 -222.35345 0 281200 -222.35345 -222.35345 0.00051560275 0.0027929369 0.0089933897 -0.010239518 -222.35345 0 281300 -222.35345 -222.35345 2.7228884e-05 0.0046214816 0.00032910563 -0.0048689006 -222.35345 0 281392 -222.35345 -222.35345 -0.00069459919 0.0021102679 0.00030746268 -0.0045015282 -222.35345 0 Loop time of 6.77653 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.353292379 -222.35344508 -222.35344508 Force two-norm initial, final = 0.397615 1.34845e-05 Force max component initial, final = 0.278876 9.93062e-06 Final line search alpha, max atom move = 1 9.93062e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9655 | 5.9655 | 5.9655 | 0.0 | 88.03 Neigh | 0.076318 | 0.076318 | 0.076318 | 0.0 | 1.13 Comm | 0.18988 | 0.18988 | 0.18988 | 0.0 | 2.80 Output | 0.020587 | 0.020587 | 0.020587 | 0.0 | 0.30 Modify | 0.0013046 | 0.0013046 | 0.0013046 | 0.0 | 0.02 Other | | 0.5229 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 30 Dangerous builds = 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 : 281392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281392 -222.33576 -222.33576 24.885938 95.867652 -91.005358 69.795521 -222.33576 0 281400 -222.33593 -222.33593 -9.4038275 -4.4776777 -18.060629 -5.6731755 -222.33593 0 281500 -222.33601 -222.33601 -1.0162711 -1.7950044 0.19936331 -1.4531723 -222.33601 0 281600 -222.33601 -222.33601 0.95804898 1.5877485 0.56032198 0.72607644 -222.33601 0 281700 -222.33602 -222.33602 -0.77966945 -1.4820482 -0.17883982 -0.67812038 -222.33602 0 281800 -222.33602 -222.33602 -0.16844876 -0.45258395 -0.30569712 0.25293479 -222.33602 0 281900 -222.33602 -222.33602 -0.14396159 -0.16951538 -0.052436103 -0.20993328 -222.33602 0 282000 -222.33602 -222.33602 0.0033705921 -0.0097562127 0.0041139437 0.015754045 -222.33602 0 282100 -222.33602 -222.33602 0.00022484682 0.0038969557 -0.0017403916 -0.0014820237 -222.33602 0 282174 -222.33602 -222.33602 3.5135457e-05 -0.00052639911 0.0013990693 -0.00076726385 -222.33602 0 Loop time of 8.00966 on 1 procs for 782 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.335759487 -222.336017826 -222.336017826 Force two-norm initial, final = 0.332595 5.40505e-06 Force max component initial, final = 0.211474 3.0869e-06 Final line search alpha, max atom move = 1 3.0869e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9994 | 6.9994 | 6.9994 | 0.0 | 87.39 Neigh | 0.29671 | 0.29671 | 0.29671 | 0.0 | 3.70 Comm | 0.19189 | 0.19189 | 0.19189 | 0.0 | 2.40 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0015595 | 0.0015595 | 0.0015595 | 0.0 | 0.02 Other | | 0.5198 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 282174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282174 -222.28924 -222.28924 46.347158 52.608921 -112.96456 199.39711 -222.28924 0 282200 -222.29022 -222.29022 -16.060264 -5.8215192 -16.142761 -26.216511 -222.29022 0 282300 -222.29033 -222.29033 0.07530814 0.91512186 0.058967634 -0.74816507 -222.29033 0 282400 -222.29035 -222.29035 0.10505417 0.40903671 -0.23874479 0.14487059 -222.29035 0 282500 -222.29035 -222.29035 -0.15394482 -0.047409764 -0.11261055 -0.30181415 -222.29035 0 282575 -222.29035 -222.29035 -0.0050345121 -0.0072819203 -0.0042072469 -0.0036143692 -222.29035 0 Loop time of 4.45135 on 1 procs for 401 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.289243475 -222.290350438 -222.290350438 Force two-norm initial, final = 0.528358 2.219e-05 Force max component initial, final = 0.439876 1.60654e-05 Final line search alpha, max atom move = 1 1.60654e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5518 | 3.5518 | 3.5518 | 0.0 | 79.79 Neigh | 0.47331 | 0.47331 | 0.47331 | 0.0 | 10.63 Comm | 0.17624 | 0.17624 | 0.17624 | 0.0 | 3.96 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.02 Other | | 0.2491 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282575 -222.21666 -222.21666 65.859519 -4.2796704 -92.781562 294.63979 -222.21666 0 282600 -222.21893 -222.21893 -2.9526035 -1.2909706 -8.5581352 0.99129528 -222.21893 0 282700 -222.21917 -222.21917 0.17625653 0.22934967 0.18886882 0.1105511 -222.21917 0 282800 -222.21917 -222.21917 -2.0268883 -1.4481136 -1.7150315 -2.91752 -222.21917 0 282900 -222.21917 -222.21917 0.02393891 0.00038561961 0.046422538 0.025008573 -222.21917 0 283000 -222.21917 -222.21917 0.0018782534 0.0017201723 0.0028773174 0.0010372706 -222.21917 0 283100 -222.21917 -222.21917 1.2846054e-07 -1.0610604e-06 -1.3457581e-06 2.7922001e-06 -222.21917 0 283200 -222.21917 -222.21917 -1.0470723e-09 -1.8531231e-08 2.1360013e-08 -5.9699989e-09 -222.21917 0 283287 -222.21917 -222.21917 -5.2545429e-10 7.4942889e-10 -5.111604e-10 -1.8146313e-09 -222.21917 0 Loop time of 7.33292 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.216660138 -222.219173758 -222.219173758 Force two-norm initial, final = 0.69977 4.86077e-12 Force max component initial, final = 0.65007 4.00302e-12 Final line search alpha, max atom move = 1 4.00302e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2515 | 6.2515 | 6.2515 | 0.0 | 85.25 Neigh | 0.3258 | 0.3258 | 0.3258 | 0.0 | 4.44 Comm | 0.14924 | 0.14924 | 0.14924 | 0.0 | 2.04 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.02 Other | | 0.6048 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 82 Dangerous builds = 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 : 283287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283287 -222.12229 -222.12229 96.50377 -45.877114 -57.552172 392.9406 -222.12229 0 283300 -222.12581 -222.12581 33.797262 -44.554904 127.86273 18.083961 -222.12581 0 283400 -222.12653 -222.12653 0.27240101 2.3000297 0.18883974 -1.6716664 -222.12653 0 283500 -222.12655 -222.12655 1.1888052 1.3643085 -0.20800889 2.4101159 -222.12655 0 283600 -222.12655 -222.12655 -0.093316203 -0.20634559 0.0019723123 -0.075575334 -222.12655 0 283700 -222.12655 -222.12655 0.0081108792 0.0092870458 0.017653985 -0.0026083934 -222.12655 0 283800 -222.12655 -222.12655 0.0015946156 0.0014197706 0.0019467656 0.0014173105 -222.12655 0 283900 -222.12655 -222.12655 -2.117726e-05 -5.7157376e-05 7.336011e-07 -7.1080059e-06 -222.12655 0 284000 -222.12655 -222.12655 -1.3571419e-07 -4.7316875e-07 -4.4662146e-07 5.1264765e-07 -222.12655 0 284100 -222.12655 -222.12655 5.8302075e-08 2.5994379e-08 4.427724e-08 1.046346e-07 -222.12655 0 284200 -222.12655 -222.12655 -4.4023767e-09 9.3491051e-10 -1.357175e-08 -5.7029056e-10 -222.12655 0 284300 -222.12655 -222.12655 8.9234466e-10 3.7080711e-09 2.8517552e-10 -1.3162126e-09 -222.12655 0 284323 -222.12655 -222.12655 -3.7248888e-10 -2.6012181e-09 3.654511e-10 1.1183003e-09 -222.12655 0 Loop time of 10.7583 on 1 procs for 1036 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.122285125 -222.126550154 -222.126550154 Force two-norm initial, final = 0.906396 6.70171e-12 Force max component initial, final = 0.8671 5.74235e-12 Final line search alpha, max atom move = 1 5.74235e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.277 | 9.277 | 9.277 | 0.0 | 86.23 Neigh | 0.38742 | 0.38742 | 0.38742 | 0.0 | 3.60 Comm | 0.29049 | 0.29049 | 0.29049 | 0.0 | 2.70 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.023148 | 0.023148 | 0.023148 | 0.0 | 0.22 Other | | 0.7799 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 284323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284323 -222.0143 -222.0143 113.06913 -79.945633 -40.511551 459.66458 -222.0143 0 284400 -222.01974 -222.01974 2.3791735 0.69024345 -1.965574 8.4128511 -222.01974 0 284500 -222.01992 -222.01992 0.069724099 3.4737884 -3.1529919 -0.11162427 -222.01992 0 284600 -222.01992 -222.01992 0.39683656 0.30772233 0.57137435 0.31141301 -222.01992 0 284700 -222.01992 -222.01992 -0.11717204 -0.67663409 -0.46251355 0.78763153 -222.01992 0 284800 -222.01992 -222.01992 0.0012364211 0.011599405 -0.021218464 0.013328323 -222.01992 0 284885 -222.01992 -222.01992 -1.3135701e-05 -0.00031012467 4.0199897e-05 0.00023051767 -222.01992 0 Loop time of 6.12478 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.01429849 -222.019924083 -222.019924083 Force two-norm initial, final = 1.06129 1.50324e-06 Force max component initial, final = 1.01459 6.8486e-07 Final line search alpha, max atom move = 1 6.8486e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0843 | 5.0843 | 5.0843 | 0.0 | 83.01 Neigh | 0.51679 | 0.51679 | 0.51679 | 0.0 | 8.44 Comm | 0.26144 | 0.26144 | 0.26144 | 0.0 | 4.27 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.02 Other | | 0.261 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 139 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 : 284885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284885 -221.90082 -221.90082 121.47055 -103.54295 -26.202702 494.15728 -221.90082 0 284900 -221.90606 -221.90606 -11.606425 0.91191644 83.830897 -119.56209 -221.90606 0 285000 -221.9071 -221.9071 -1.2871167 -0.9928312 -3.7085703 0.84005131 -221.9071 0 285100 -221.90711 -221.90711 0.63046087 1.2641805 1.3156803 -0.68847815 -221.90711 0 285200 -221.90711 -221.90711 -0.29276248 -0.14458936 -0.7617748 0.028076718 -221.90711 0 285300 -221.90711 -221.90711 0.022041653 -0.0092498969 0.02347376 0.051901095 -221.90711 0 285400 -221.90711 -221.90711 -0.00014767195 2.6658702e-06 -0.00063167165 0.00018598994 -221.90711 0 285500 -221.90711 -221.90711 -4.5934344e-05 -0.00030805902 0.00022954052 -5.9284524e-05 -221.90711 0 285600 -221.90711 -221.90711 6.8802323e-06 -0.00021641768 4.7578739e-05 0.00018947963 -221.90711 0 285700 -221.90711 -221.90711 1.9590963e-08 3.7121234e-08 1.1960794e-08 9.6908612e-09 -221.90711 0 285710 -221.90711 -221.90711 9.0037251e-10 -5.961896e-10 7.8682167e-10 2.5104854e-09 -221.90711 0 Loop time of 8.54906 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 = -221.900817323 -221.907113842 -221.907113842 Force two-norm initial, final = 1.14506 1.19549e-11 Force max component initial, final = 1.09106 5.54205e-12 Final line search alpha, max atom move = 1 5.54205e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3791 | 7.3791 | 7.3791 | 0.0 | 86.32 Neigh | 0.33598 | 0.33598 | 0.33598 | 0.0 | 3.93 Comm | 0.26035 | 0.26035 | 0.26035 | 0.0 | 3.05 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.042348 | 0.042348 | 0.042348 | 0.0 | 0.50 Other | | 0.5309 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 285710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285710 -221.78879 -221.78879 115.37012 -131.36191 -17.894235 495.3665 -221.78879 0 285800 -221.79488 -221.79488 4.3848593 15.439906 -10.479719 8.1943911 -221.79488 0 285900 -221.79496 -221.79496 -1.7900676 -4.4724292 -2.5624692 1.6646957 -221.79496 0 286000 -221.79496 -221.79496 0.35705038 -0.3488718 1.4149488 0.0050741394 -221.79496 0 286100 -221.79496 -221.79496 0.092683457 0.23663826 -0.12596157 0.16737369 -221.79496 0 286200 -221.79496 -221.79496 0.0029972155 -0.006599639 -0.0063784155 0.021969701 -221.79496 0 286300 -221.79496 -221.79496 0.00095262582 -0.0015961144 0.0064524559 -0.001998464 -221.79496 0 286324 -221.79496 -221.79496 0.0010591986 -0.00024504619 0.0019050823 0.0015175598 -221.79496 0 Loop time of 6.75235 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.788792586 -221.794959135 -221.794959135 Force two-norm initial, final = 1.16044 5.4899e-06 Force max component initial, final = 1.0941 4.2088e-06 Final line search alpha, max atom move = 1 4.2088e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4115 | 5.4115 | 5.4115 | 0.0 | 80.14 Neigh | 0.62035 | 0.62035 | 0.62035 | 0.0 | 9.19 Comm | 0.24766 | 0.24766 | 0.24766 | 0.0 | 3.67 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0013354 | 0.0013354 | 0.0013354 | 0.0 | 0.02 Other | | 0.4712 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 166 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 : 286324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286324 -221.68399 -221.68399 109.10008 -136.00262 -10.330996 473.63385 -221.68399 0 286400 -221.68929 -221.68929 -5.0094766 -17.825783 -3.5524773 6.3498307 -221.68929 0 286500 -221.68947 -221.68947 3.7616605 10.080525 2.913426 -1.7089693 -221.68947 0 286600 -221.6895 -221.6895 0.11826988 0.49253913 -0.22012828 0.082398796 -221.6895 0 286700 -221.6895 -221.6895 -0.17941992 0.30936366 -0.39441728 -0.45320614 -221.6895 0 286800 -221.6895 -221.6895 0.0031433134 -0.10754425 0.14951413 -0.032539946 -221.6895 0 286900 -221.6895 -221.6895 -0.00077913802 0.0010353916 -0.0033886316 1.5825997e-05 -221.6895 0 287000 -221.6895 -221.6895 -6.5467629e-05 0.0013418546 0.00062966291 -0.0021679204 -221.6895 0 287100 -221.6895 -221.6895 -1.0866989e-06 -6.3709464e-07 -1.6073143e-06 -1.0156878e-06 -221.6895 0 287177 -221.6895 -221.6895 -5.7155821e-09 -5.9155362e-09 -2.7668342e-09 -8.4643758e-09 -221.6895 0 Loop time of 9.14903 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.683991669 -221.689504765 -221.689504765 Force two-norm initial, final = 1.1148 2.55874e-11 Force max component initial, final = 1.04645 1.86987e-11 Final line search alpha, max atom move = 1 1.86987e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7341 | 7.7341 | 7.7341 | 0.0 | 84.53 Neigh | 0.68264 | 0.68264 | 0.68264 | 0.0 | 7.46 Comm | 0.11514 | 0.11514 | 0.11514 | 0.0 | 1.26 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.001853 | 0.001853 | 0.001853 | 0.0 | 0.02 Other | | 0.615 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 169 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 : 287177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287177 -221.58993 -221.58993 91.545921 -129.77986 -7.9812282 412.39886 -221.58993 0 287200 -221.59382 -221.59382 -3.2887474 0.81202163 -14.068699 3.3904354 -221.59382 0 287300 -221.59427 -221.59427 -1.4104928 -1.7637115 -0.92240463 -1.5453624 -221.59427 0 287400 -221.59427 -221.59427 0.40303637 -0.64939078 1.3800216 0.47847824 -221.59427 0 287500 -221.59427 -221.59427 -0.081812851 -0.36803401 -0.053613125 0.17620859 -221.59427 0 287600 -221.59427 -221.59427 -0.013078446 -0.01627361 -0.02463332 0.0016715933 -221.59427 0 287700 -221.59427 -221.59427 -0.00015808807 -7.091206e-05 -0.00026238276 -0.0001409694 -221.59427 0 287800 -221.59427 -221.59427 -1.5835035e-06 -1.9886328e-08 -4.4664722e-06 -2.64152e-07 -221.59427 0 287900 -221.59427 -221.59427 3.3825141e-07 3.0525384e-07 2.6449697e-07 4.4500343e-07 -221.59427 0 288000 -221.59427 -221.59427 6.674832e-08 7.2955487e-08 5.3551278e-08 7.3738193e-08 -221.59427 0 288100 -221.59427 -221.59427 3.3406269e-09 1.0021425e-08 9.4207564e-10 -9.4161984e-10 -221.59427 0 288109 -221.59427 -221.59427 2.1440949e-09 1.0460727e-08 -8.8476001e-10 -3.1436819e-09 -221.59427 0 Loop time of 9.64269 on 1 procs for 932 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.589930573 -221.594269224 -221.594269224 Force two-norm initial, final = 0.979338 2.55466e-11 Force max component initial, final = 0.911453 2.31303e-11 Final line search alpha, max atom move = 1 2.31303e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2733 | 8.2733 | 8.2733 | 0.0 | 85.80 Neigh | 0.38453 | 0.38453 | 0.38453 | 0.0 | 3.99 Comm | 0.29342 | 0.29342 | 0.29342 | 0.0 | 3.04 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0019796 | 0.0019796 | 0.0019796 | 0.0 | 0.02 Other | | 0.6891 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288109 -221.50871 -221.50871 77.692355 -117.98346 -4.8924721 355.95299 -221.50871 0 288200 -221.51195 -221.51195 3.2564975 11.05822 8.9780571 -10.266784 -221.51195 0 288300 -221.51199 -221.51199 -1.0639229 -2.0498831 -0.86692346 -0.27496219 -221.51199 0 288400 -221.512 -221.512 0.012670014 -0.1321263 -0.22739811 0.39753445 -221.512 0 288500 -221.512 -221.512 -0.19162798 -0.16254478 -0.26967296 -0.14266621 -221.512 0 288600 -221.512 -221.512 -0.00010886441 -1.609312e-05 -0.00078118547 0.00047068536 -221.512 0 288700 -221.512 -221.512 -7.7162056e-05 0.00015527679 -0.00023395812 -0.00015280485 -221.512 0 288800 -221.512 -221.512 -7.619991e-06 -6.2784221e-06 -1.0565549e-05 -6.0160015e-06 -221.512 0 288900 -221.512 -221.512 -2.563203e-09 -2.9553642e-09 -1.8475584e-09 -2.8866864e-09 -221.512 0 289000 -221.512 -221.512 -3.3085242e-10 -1.3300924e-09 6.2372813e-10 -2.86193e-10 -221.512 0 289029 -221.512 -221.512 1.2218569e-08 1.0357742e-08 1.3415683e-08 1.2882283e-08 -221.512 0 Loop time of 9.46168 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.508708919 -221.511995805 -221.511995805 Force two-norm initial, final = 0.849303 4.75462e-11 Force max component initial, final = 0.786927 2.96654e-11 Final line search alpha, max atom move = 1 2.96654e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.466 | 8.466 | 8.466 | 0.0 | 89.48 Neigh | 0.20475 | 0.20475 | 0.20475 | 0.0 | 2.16 Comm | 0.19424 | 0.19424 | 0.19424 | 0.0 | 2.05 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0020294 | 0.0020294 | 0.0020294 | 0.0 | 0.02 Other | | 0.5944 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289029 -221.44235 -221.44235 61.43339 -100.98815 -3.3035567 288.59187 -221.44235 0 289100 -221.44443 -221.44443 -8.3666682 1.2002708 -24.20696 -2.093316 -221.44443 0 289200 -221.44448 -221.44448 0.55415132 0.45423096 0.047518941 1.1607041 -221.44448 0 289300 -221.44448 -221.44448 0.010089804 -0.04360413 -0.14709872 0.22097226 -221.44448 0 289400 -221.44448 -221.44448 0.023992132 0.040882068 -0.001521206 0.032615533 -221.44448 0 289500 -221.44448 -221.44448 0.022111116 0.0021906806 0.079357149 -0.015214482 -221.44448 0 289600 -221.44448 -221.44448 0.00071341489 0.0073698478 -0.0039305028 -0.0012991003 -221.44448 0 289694 -221.44448 -221.44448 5.1918709e-05 0.00014192939 1.8688319e-05 -4.8615812e-06 -221.44448 0 Loop time of 6.94243 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.442346419 -221.444480242 -221.444480242 Force two-norm initial, final = 0.692603 4.41876e-07 Force max component initial, final = 0.638191 3.13964e-07 Final line search alpha, max atom move = 1 3.13964e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1578 | 6.1578 | 6.1578 | 0.0 | 88.70 Neigh | 0.29169 | 0.29169 | 0.29169 | 0.0 | 4.20 Comm | 0.14783 | 0.14783 | 0.14783 | 0.0 | 2.13 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0014756 | 0.0014756 | 0.0014756 | 0.0 | 0.02 Other | | 0.3434 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 289694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289694 -221.39128 -221.39128 51.054992 -80.660687 -2.1850043 236.01067 -221.39128 0 289700 -221.39218 -221.39218 -21.284208 -16.579068 -27.711857 -19.561698 -221.39218 0 289800 -221.3926 -221.3926 3.6241499 5.9086088 -0.45992126 5.4237622 -221.3926 0 289900 -221.39261 -221.39261 -0.58508548 -0.2912195 -0.42489047 -1.0391465 -221.39261 0 290000 -221.39261 -221.39261 -0.31560013 -0.073367959 -0.9884219 0.11498946 -221.39261 0 290100 -221.39261 -221.39261 -0.049234683 -0.10439876 -0.073308863 0.030003575 -221.39261 0 290200 -221.39261 -221.39261 -0.015867024 -0.002815661 0.07188697 -0.11667238 -221.39261 0 290300 -221.39261 -221.39261 -0.010497463 -0.10644107 0.017416147 0.057532529 -221.39261 0 290400 -221.39261 -221.39261 -0.0044078112 -0.0031179829 -0.0031794132 -0.0069260374 -221.39261 0 290500 -221.39261 -221.39261 -4.4000462e-06 -1.6754196e-05 -1.3540917e-05 1.7094974e-05 -221.39261 0 290583 -221.39261 -221.39261 -7.1486171e-08 1.1447948e-06 1.3955041e-06 -2.7547575e-06 -221.39261 0 Loop time of 9.13889 on 1 procs for 889 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.391278645 -221.392614914 -221.392614914 Force two-norm initial, final = 0.563655 7.30678e-09 Force max component initial, final = 0.522021 6.09281e-09 Final line search alpha, max atom move = 1 6.09281e-09 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8549 | 7.8549 | 7.8549 | 0.0 | 85.95 Neigh | 0.36077 | 0.36077 | 0.36077 | 0.0 | 3.95 Comm | 0.27825 | 0.27825 | 0.27825 | 0.0 | 3.04 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.018139 | 0.018139 | 0.018139 | 0.0 | 0.20 Other | | 0.6265 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290583 -221.35687 -221.35687 32.302526 -59.816521 -2.9759231 159.70002 -221.35687 0 290600 -221.35739 -221.35739 10.621125 16.726871 4.9099007 10.226604 -221.35739 0 290700 -221.35748 -221.35748 0.4253002 0.22867853 0.7683578 0.27886427 -221.35748 0 290800 -221.35748 -221.35748 -0.235238 -0.42173305 -0.077488933 -0.20649203 -221.35748 0 290900 -221.35748 -221.35748 0.011243542 -0.027048662 0.025917928 0.03486136 -221.35748 0 291000 -221.35748 -221.35748 -0.0053004377 -0.0081391843 -0.0097754423 0.0020133135 -221.35748 0 291100 -221.35748 -221.35748 -7.7329493e-05 -6.8996949e-05 -7.7714008e-05 -8.5277521e-05 -221.35748 0 291200 -221.35748 -221.35748 4.6066947e-06 -1.4138112e-05 5.3493386e-05 -2.553519e-05 -221.35748 0 291300 -221.35748 -221.35748 1.723112e-08 -6.5274151e-09 -3.2785916e-09 6.1499368e-08 -221.35748 0 291384 -221.35748 -221.35748 7.2386559e-09 -4.0007036e-08 1.8670575e-08 4.3052428e-08 -221.35748 0 Loop time of 8.16386 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 = -221.356869584 -221.35748092 -221.35748092 Force two-norm initial, final = 0.385198 1.36777e-10 Force max component initial, final = 0.353294 9.52384e-11 Final line search alpha, max atom move = 1 9.52384e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1748 | 7.1748 | 7.1748 | 0.0 | 87.88 Neigh | 0.22011 | 0.22011 | 0.22011 | 0.0 | 2.70 Comm | 0.33025 | 0.33025 | 0.33025 | 0.0 | 4.05 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0017068 | 0.0017068 | 0.0017068 | 0.0 | 0.02 Other | | 0.4367 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291384 -221.33895 -221.33895 34.175775 -9.0359371 4.4216921 107.14157 -221.33895 0 291400 -221.33914 -221.33914 -1.6955733 -4.2846914 0.36046811 -1.1624966 -221.33914 0 291500 -221.33918 -221.33918 1.0713821 -0.078869851 1.6776587 1.6153574 -221.33918 0 291600 -221.33918 -221.33918 0.19306809 0.41529174 -0.071379879 0.23529241 -221.33918 0 291700 -221.33918 -221.33918 0.23671482 0.28458552 0.47261806 -0.047059127 -221.33918 0 291800 -221.33918 -221.33918 -0.0035046919 -0.0028635602 0.0063023667 -0.013952882 -221.33918 0 291900 -221.33918 -221.33918 0.00024183507 0.012001267 -0.0069752195 -0.0043005421 -221.33918 0 292000 -221.33918 -221.33918 -0.00031533709 -0.00061720566 0.00036679609 -0.00069560169 -221.33918 0 292100 -221.33918 -221.33918 3.1028453e-06 -1.0990384e-05 2.8203911e-05 -7.9049905e-06 -221.33918 0 292200 -221.33918 -221.33918 4.1937711e-08 4.9335058e-08 4.261053e-08 3.3867545e-08 -221.33918 0 292280 -221.33918 -221.33918 3.2498465e-09 6.0075085e-09 7.7057822e-10 2.9714527e-09 -221.33918 0 Loop time of 9.00592 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.338952009 -221.339179208 -221.339179208 Force two-norm initial, final = 0.24215 1.55176e-11 Force max component initial, final = 0.237049 1.3293e-11 Final line search alpha, max atom move = 1 1.3293e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0399 | 8.0399 | 8.0399 | 0.0 | 89.27 Neigh | 0.10067 | 0.10067 | 0.10067 | 0.0 | 1.12 Comm | 0.2637 | 0.2637 | 0.2637 | 0.0 | 2.93 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0019557 | 0.0019557 | 0.0019557 | 0.0 | 0.02 Other | | 0.5993 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 30 Dangerous builds = 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 : 292280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292280 -221.33799 -221.33799 15.109662 14.014308 3.5754146 27.739263 -221.33799 0 292300 -221.33802 -221.33802 10.614325 5.3699058 22.632034 3.8410341 -221.33802 0 292400 -221.33803 -221.33803 0.41469382 0.19480674 0.38531591 0.66395882 -221.33803 0 292500 -221.33803 -221.33803 -0.16603413 -0.7115352 0.93675322 -0.72332043 -221.33803 0 292600 -221.33803 -221.33803 0.093629186 0.25188054 0.044722658 -0.015715642 -221.33803 0 292700 -221.33803 -221.33803 0.11638585 0.00012442472 0.30018154 0.048851595 -221.33803 0 292800 -221.33803 -221.33803 -0.0043283154 -0.0051380929 -0.00500287 -0.0028439833 -221.33803 0 292900 -221.33803 -221.33803 0.0001681732 0.00010894887 0.00018524922 0.00021032151 -221.33803 0 293000 -221.33803 -221.33803 -1.7066793e-07 4.3428572e-06 -1.7936131e-06 -3.0612478e-06 -221.33803 0 293097 -221.33803 -221.33803 2.3428465e-09 1.9637957e-09 2.8756908e-09 2.1890532e-09 -221.33803 0 Loop time of 8.16274 on 1 procs for 817 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.337991934 -221.338032667 -221.338032667 Force two-norm initial, final = 0.0708678 1.30699e-11 Force max component initial, final = 0.0613791 6.36335e-12 Final line search alpha, max atom move = 1 6.36335e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1198 | 7.1198 | 7.1198 | 0.0 | 87.22 Neigh | 0.11047 | 0.11047 | 0.11047 | 0.0 | 1.35 Comm | 0.26387 | 0.26387 | 0.26387 | 0.0 | 3.23 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0017002 | 0.0017002 | 0.0017002 | 0.0 | 0.02 Other | | 0.6666 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 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 : 293097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293097 -221.35356 -221.35356 -17.002247 21.576982 -0.25260511 -72.331118 -221.35356 0 293100 -221.35359 -221.35359 -1.5843694 -67.195652 32.245859 30.196685 -221.35359 0 293200 -221.3537 -221.3537 -0.5236728 -0.46003639 -1.0227487 -0.088233306 -221.3537 0 293300 -221.3537 -221.3537 0.32052226 0.36779891 0.31003468 0.2837332 -221.3537 0 293400 -221.3537 -221.3537 0.15224008 0.33954638 0.018436344 0.098737504 -221.3537 0 293500 -221.3537 -221.3537 0.13428108 0.094287459 0.21026784 0.098287948 -221.3537 0 293600 -221.3537 -221.3537 0.006519823 0.0078189521 0.0053101004 0.0064304164 -221.3537 0 293700 -221.3537 -221.3537 0.0097698239 0.020261696 0.0021418823 0.006905893 -221.3537 0 293800 -221.3537 -221.3537 0.00081089628 -0.0014906559 0.0051055647 -0.0011822199 -221.3537 0 293900 -221.3537 -221.3537 -1.0317351e-05 -1.7653293e-05 -3.1949991e-06 -1.010376e-05 -221.3537 0 294000 -221.3537 -221.3537 -2.3710354e-08 -1.1983763e-07 -1.5561487e-07 2.0432143e-07 -221.3537 0 294063 -221.3537 -221.3537 -5.8187357e-09 9.3700367e-09 -1.6654571e-08 -1.0171673e-08 -221.3537 0 Loop time of 9.73155 on 1 procs for 966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.35356179 -221.353701554 -221.353701554 Force two-norm initial, final = 0.170971 5.92214e-11 Force max component initial, final = 0.160055 3.68516e-11 Final line search alpha, max atom move = 1 3.68516e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7894 | 8.7894 | 8.7894 | 0.0 | 90.32 Neigh | 0.11526 | 0.11526 | 0.11526 | 0.0 | 1.18 Comm | 0.16038 | 0.16038 | 0.16038 | 0.0 | 1.65 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.018332 | 0.018332 | 0.018332 | 0.0 | 0.19 Other | | 0.6479 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 Neighbor list builds = 34 Dangerous builds = 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 : 294063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294063 -221.38602 -221.38602 -28.683818 64.393523 -5.0682729 -145.3767 -221.38602 0 294100 -221.38651 -221.38651 -4.175653 -5.0617603 -0.92756761 -6.5376309 -221.38651 0 294200 -221.38656 -221.38656 -0.2729511 -0.54046428 -0.043855092 -0.23453394 -221.38656 0 294300 -221.38656 -221.38656 -0.092088419 -0.41365219 -0.014286839 0.15167377 -221.38656 0 294400 -221.38656 -221.38656 -0.13241693 -0.34830676 0.043017715 -0.09196174 -221.38656 0 294500 -221.38656 -221.38656 5.6782528e-05 0.015881888 -0.01090388 -0.0048076607 -221.38656 0 294600 -221.38656 -221.38656 -0.010523295 -0.047311034 0.01095436 0.004786788 -221.38656 0 294700 -221.38656 -221.38656 -0.061768328 -0.03245271 -0.044014997 -0.10883728 -221.38656 0 294800 -221.38656 -221.38656 0.011900751 0.014563486 -0.0035717982 0.024710565 -221.38656 0 294900 -221.38656 -221.38656 0.014307786 0.011968454 0.010979419 0.019975486 -221.38656 0 295000 -221.38656 -221.38656 0.002268645 0.0017648352 0.0023388063 0.0027022935 -221.38656 0 295100 -221.38656 -221.38656 0.0027555627 0.0035072851 0.00016435667 0.0045950463 -221.38656 0 295148 -221.38656 -221.38656 6.2156747e-06 -0.00021391411 -0.00022840746 0.00046096859 -221.38656 0 Loop time of 11.0163 on 1 procs for 1085 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.386018224 -221.386556629 -221.386556629 Force two-norm initial, final = 0.358972 2.52611e-06 Force max component initial, final = 0.321671 1.01999e-06 Final line search alpha, max atom move = 1 1.01999e-06 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6311 | 9.6311 | 9.6311 | 0.0 | 87.43 Neigh | 0.19838 | 0.19838 | 0.19838 | 0.0 | 1.80 Comm | 0.32971 | 0.32971 | 0.32971 | 0.0 | 2.99 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.00 Modify | 0.0023115 | 0.0023115 | 0.0023115 | 0.0 | 0.02 Other | | 0.8544 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295148 -221.43609 -221.43609 -40.886373 95.255973 -1.7018085 -216.21328 -221.43609 0 295200 -221.43723 -221.43723 1.463246 -5.2941312 18.339932 -8.6560629 -221.43723 0 295300 -221.43727 -221.43727 0.94290949 0.71065049 1.02008 1.097998 -221.43727 0 295400 -221.43727 -221.43727 -0.39891089 -1.7794448 -0.72295168 1.3056638 -221.43727 0 295500 -221.43727 -221.43727 -0.059519364 0.0079754256 -0.24314717 0.056613654 -221.43727 0 295600 -221.43727 -221.43727 0.065366034 0.22594786 0.029926111 -0.05977587 -221.43727 0 295700 -221.43727 -221.43727 0.001762391 0.0029534376 0.0016350082 0.00069872738 -221.43727 0 295710 -221.43727 -221.43727 -0.0021079766 -0.0037706474 -0.0016005498 -0.00095273245 -221.43727 0 Loop time of 5.917 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.436089123 -221.437269934 -221.437269934 Force two-norm initial, final = 0.533008 9.94281e-06 Force max component initial, final = 0.478351 8.33993e-06 Final line search alpha, max atom move = 1 8.33993e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0855 | 5.0855 | 5.0855 | 0.0 | 85.95 Neigh | 0.33477 | 0.33477 | 0.33477 | 0.0 | 5.66 Comm | 0.066977 | 0.066977 | 0.066977 | 0.0 | 1.13 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.02 Other | | 0.4283 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 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 : 295710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295710 -221.502 -221.502 -70.97193 78.724127 -2.5557903 -289.08413 -221.502 0 295800 -221.50411 -221.50411 6.0624787 3.784366 14.394457 0.0086128106 -221.50411 0 295900 -221.50413 -221.50413 0.04909217 -0.18815471 0.029319081 0.30611214 -221.50413 0 296000 -221.50413 -221.50413 -0.078556276 -0.1779723 -0.56073365 0.50303712 -221.50413 0 296100 -221.50413 -221.50413 0.29684581 0.80240696 -0.11065019 0.19878067 -221.50413 0 296199 -221.50413 -221.50413 -0.00059034931 -0.0012180807 0.00060479701 -0.0011577643 -221.50413 0 Loop time of 5.11809 on 1 procs for 489 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.501998125 -221.504128063 -221.504128063 Force two-norm initial, final = 0.677379 1.56753e-05 Force max component initial, final = 0.639474 3.49858e-06 Final line search alpha, max atom move = 1 3.49858e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3172 | 4.3172 | 4.3172 | 0.0 | 84.35 Neigh | 0.27707 | 0.27707 | 0.27707 | 0.0 | 5.41 Comm | 0.12007 | 0.12007 | 0.12007 | 0.0 | 2.35 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.02 Other | | 0.4026 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 296199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296199 -221.58204 -221.58204 -84.607241 94.04735 -0.81520916 -347.05386 -221.58204 0 296200 -221.58223 -221.58223 47.488051 73.79248 42.046689 26.624983 -221.58223 0 296300 -221.58517 -221.58517 -8.807055 -17.878357 1.260093 -9.8029011 -221.58517 0 296400 -221.58518 -221.58518 0.74034107 0.93264684 1.3072543 -0.018877968 -221.58518 0 296500 -221.58518 -221.58518 -0.2502901 0.20081121 -0.17860389 -0.77307761 -221.58518 0 296600 -221.58518 -221.58518 -0.00051225377 0.015968667 -0.020919232 0.003413804 -221.58518 0 296700 -221.58518 -221.58518 -4.8244842e-05 -8.6014624e-05 -3.0023101e-05 -2.86968e-05 -221.58518 0 296800 -221.58518 -221.58518 6.9600306e-09 1.7429889e-08 -3.3104811e-09 6.7606841e-09 -221.58518 0 296900 -221.58518 -221.58518 -3.1658094e-09 -9.7907945e-10 -8.168672e-09 -3.4967679e-10 -221.58518 0 296922 -221.58518 -221.58518 -1.1089584e-09 -8.822517e-09 -3.2207009e-09 8.7163428e-09 -221.58518 0 Loop time of 7.55525 on 1 procs for 723 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.582040397 -221.585183223 -221.585183223 Force two-norm initial, final = 0.813086 2.89953e-11 Force max component initial, final = 0.767522 1.95032e-11 Final line search alpha, max atom move = 1 1.95032e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4622 | 6.4622 | 6.4622 | 0.0 | 85.53 Neigh | 0.32973 | 0.32973 | 0.32973 | 0.0 | 4.36 Comm | 0.2079 | 0.2079 | 0.2079 | 0.0 | 2.75 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.017826 | 0.017826 | 0.017826 | 0.0 | 0.24 Other | | 0.5373 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296922 -221.67464 -221.67464 -96.116803 105.04398 2.2213579 -395.61575 -221.67464 0 297000 -221.67876 -221.67876 0.77795749 0.089752232 3.0437729 -0.79965266 -221.67876 0 297100 -221.67882 -221.67882 -0.69234693 1.4606979 -2.3177599 -1.2199788 -221.67882 0 297200 -221.67882 -221.67882 -0.38588139 -0.88345537 -0.33401014 0.059821332 -221.67882 0 297300 -221.67883 -221.67883 -0.05063298 -0.036662951 -0.15573711 0.040501126 -221.67883 0 297400 -221.67883 -221.67883 -0.0039501828 -0.020021438 0.0013433484 0.0068275411 -221.67883 0 297500 -221.67883 -221.67883 0.00081355069 -0.0013234769 0.0097407292 -0.0059766002 -221.67883 0 297600 -221.67883 -221.67883 1.480263e-05 0.00023839747 -3.4577658e-05 -0.00015941192 -221.67883 0 297700 -221.67883 -221.67883 3.795039e-08 4.3161431e-09 6.3920811e-08 4.5614217e-08 -221.67883 0 297800 -221.67883 -221.67883 2.4075198e-08 -6.1543643e-09 6.8012516e-08 1.0367443e-08 -221.67883 0 297900 -221.67883 -221.67883 5.1015053e-10 1.1512128e-08 -2.5127906e-09 -7.4688855e-09 -221.67883 0 297983 -221.67883 -221.67883 -1.5487427e-10 -1.9553474e-10 -3.1878293e-10 4.9694849e-11 -221.67883 0 Loop time of 11.1204 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.674640066 -221.678826023 -221.678826023 Force two-norm initial, final = 0.925831 1.54952e-12 Force max component initial, final = 0.87467 7.04626e-13 Final line search alpha, max atom move = 1 7.04626e-13 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.511 | 9.511 | 9.511 | 0.0 | 85.53 Neigh | 0.38762 | 0.38762 | 0.38762 | 0.0 | 3.49 Comm | 0.30943 | 0.30943 | 0.30943 | 0.0 | 2.78 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.038927 | 0.038927 | 0.038927 | 0.0 | 0.35 Other | | 0.873 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 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 : 297983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297983 -221.77766 -221.77766 -98.156239 124.67603 9.5909739 -428.73573 -221.77766 0 298000 -221.78196 -221.78196 10.466033 19.566579 5.6446894 6.1868311 -221.78196 0 298100 -221.7827 -221.7827 -0.15105299 2.1883267 -1.4816194 -1.1598662 -221.7827 0 298200 -221.78271 -221.78271 -0.27900307 -0.17526362 -0.25909458 -0.40265101 -221.78271 0 298300 -221.78271 -221.78271 -0.02112857 0.17103484 0.00026634967 -0.2346869 -221.78271 0 298400 -221.78271 -221.78271 -0.015120346 -0.054113842 0.0060534901 0.0026993153 -221.78271 0 298500 -221.78271 -221.78271 -0.00030057755 -0.00041937526 0.0013891228 -0.0018714802 -221.78271 0 298585 -221.78271 -221.78271 0.0003463983 -0.0026630043 0.0023377221 0.0013644771 -221.78271 0 Loop time of 6.36226 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 = -221.777661811 -221.782712535 -221.782712535 Force two-norm initial, final = 1.01001 8.4432e-06 Force max component initial, final = 0.947593 5.88266e-06 Final line search alpha, max atom move = 1 5.88266e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3674 | 5.3674 | 5.3674 | 0.0 | 84.36 Neigh | 0.40983 | 0.40983 | 0.40983 | 0.0 | 6.44 Comm | 0.14209 | 0.14209 | 0.14209 | 0.0 | 2.23 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.02 Other | | 0.4414 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 100 Dangerous builds = 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 : 298585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298585 -221.88795 -221.88795 -103.77055 120.97634 16.094426 -448.38242 -221.88795 0 298600 -221.89276 -221.89276 -39.994467 -20.127828 -75.468664 -24.386908 -221.89276 0 298700 -221.89363 -221.89363 -0.76573792 -4.4519698 -3.0082527 5.1630087 -221.89363 0 298800 -221.89363 -221.89363 -0.74887706 -0.5779765 -1.5928598 -0.075794892 -221.89363 0 298900 -221.89363 -221.89363 0.060839938 1.5999379 -0.18279842 -1.2346197 -221.89363 0 299000 -221.89363 -221.89363 -0.01206552 -0.049022047 -0.0033946558 0.016220143 -221.89363 0 299100 -221.89363 -221.89363 0.00081601176 0.0042006622 0.0013728844 -0.0031255114 -221.89363 0 299133 -221.89363 -221.89363 0.018931391 0.028488838 0.016281081 0.012024254 -221.89363 0 Loop time of 5.82055 on 1 procs for 548 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.887952965 -221.893631766 -221.893631766 Force two-norm initial, final = 1.05145 7.73304e-05 Force max component initial, final = 0.990695 6.29107e-05 Final line search alpha, max atom move = 1 6.29107e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8419 | 4.8419 | 4.8419 | 0.0 | 83.19 Neigh | 0.41064 | 0.41064 | 0.41064 | 0.0 | 7.06 Comm | 0.14847 | 0.14847 | 0.14847 | 0.0 | 2.55 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.02 Other | | 0.4182 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299133 -221.99987 -221.99987 -110.23288 95.809266 23.02505 -449.53296 -221.99987 0 299200 -222.00563 -222.00563 0.7760646 1.7157924 0.13551102 0.4768904 -222.00563 0 299300 -222.00573 -222.00573 0.1138605 0.14384979 -0.14824182 0.34597355 -222.00573 0 299400 -222.00573 -222.00573 -0.14704431 0.13097825 -0.29011465 -0.28199653 -222.00573 0 299500 -222.00573 -222.00573 0.0066759831 -0.042473589 -0.076558963 0.1390605 -222.00573 0 299600 -222.00573 -222.00573 0.0011792195 0.0046806682 -0.016358528 0.015215519 -222.00573 0 299700 -222.00573 -222.00573 0.0085111598 0.013303848 0.0011131123 0.01111652 -222.00573 0 299800 -222.00573 -222.00573 0.0032575774 -0.00070717006 -0.0013120958 0.011791998 -222.00573 0 299808 -222.00573 -222.00573 0.0010228451 0.00070185067 0.0012331555 0.001133529 -222.00573 0 Loop time of 7.02978 on 1 procs for 675 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.999874059 -222.005731037 -222.005731037 Force two-norm initial, final = 1.04221 5.36203e-06 Force max component initial, final = 0.992907 2.72296e-06 Final line search alpha, max atom move = 1 2.72296e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.064 | 6.064 | 6.064 | 0.0 | 86.26 Neigh | 0.30002 | 0.30002 | 0.30002 | 0.0 | 4.27 Comm | 0.13234 | 0.13234 | 0.13234 | 0.0 | 1.88 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 0.02 Other | | 0.5317 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 299808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299808 -222.10693 -222.10693 -103.60421 76.29486 35.773535 -422.88103 -222.10693 0 299900 -222.1122 -222.1122 0.59340204 -0.16892431 4.9285596 -2.9794291 -222.1122 0 300000 -222.11225 -222.11225 -0.53367824 -1.1965342 -1.3970138 0.99251325 -222.11225 0 300100 -222.11225 -222.11225 -0.077165632 -0.31740921 -0.33315124 0.41906355 -222.11225 0 300200 -222.11225 -222.11225 -0.066371143 -0.14662094 0.18468967 -0.23718217 -222.11225 0 300300 -222.11225 -222.11225 0.0031860929 0.0011209768 0.0038838104 0.0045534913 -222.11225 0 300400 -222.11225 -222.11225 9.2446768e-06 6.3081721e-06 7.565292e-05 -5.4227062e-05 -222.11225 0 300500 -222.11225 -222.11225 7.3963658e-07 7.6393316e-07 -1.1876402e-07 1.5737406e-06 -222.11225 0 300600 -222.11225 -222.11225 -2.3608424e-08 -9.0647224e-09 -4.2071668e-08 -1.9688882e-08 -222.11225 0 300630 -222.11225 -222.11225 -5.3572873e-08 -1.7856987e-07 2.7093586e-09 1.514189e-08 -222.11225 0 Loop time of 8.71099 on 1 procs for 822 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.106930331 -222.112249456 -222.112249456 Force two-norm initial, final = 0.977069 3.9921e-10 Force max component initial, final = 0.933725 3.94086e-10 Final line search alpha, max atom move = 1 3.94086e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3425 | 7.3425 | 7.3425 | 0.0 | 84.29 Neigh | 0.49205 | 0.49205 | 0.49205 | 0.0 | 5.65 Comm | 0.30374 | 0.30374 | 0.30374 | 0.0 | 3.49 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.042442 | 0.042442 | 0.042442 | 0.0 | 0.49 Other | | 0.5299 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 300630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300630 -222.20148 -222.20148 -103.91625 27.51381 50.531384 -389.79395 -222.20148 0 300700 -222.20572 -222.20572 -30.202643 -24.86741 -2.105722 -63.634798 -222.20572 0 300800 -222.20612 -222.20612 0.17929309 0.59810108 -0.66927221 0.60905041 -222.20612 0 300900 -222.20613 -222.20613 0.15037272 0.070367546 -0.039874881 0.42062551 -222.20613 0 301000 -222.20613 -222.20613 -0.29590307 -0.27322938 -0.12332684 -0.49115299 -222.20613 0 301100 -222.20613 -222.20613 0.0049648809 0.11737928 0.12798068 -0.23046532 -222.20613 0 301200 -222.20613 -222.20613 0.0069088756 -0.0040836647 0.01950053 0.0053097616 -222.20613 0 301300 -222.20613 -222.20613 0.0064445047 0.0024502588 0.013429895 0.0034533599 -222.20613 0 301319 -222.20613 -222.20613 -0.0021561939 -0.0089009365 -0.00035660792 0.0027889627 -222.20613 0 Loop time of 7.6009 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.201477722 -222.206129184 -222.206129184 Force two-norm initial, final = 0.891756 2.35018e-05 Force max component initial, final = 0.860405 1.96373e-05 Final line search alpha, max atom move = 1 1.96373e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1732 | 6.1732 | 6.1732 | 0.0 | 81.22 Neigh | 0.65572 | 0.65572 | 0.65572 | 0.0 | 8.63 Comm | 0.21976 | 0.21976 | 0.21976 | 0.0 | 2.89 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0015039 | 0.0015039 | 0.0015039 | 0.0 | 0.02 Other | | 0.5505 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 194 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 : 301319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301319 -222.27738 -222.27738 -78.138531 -11.08543 86.017497 -309.34766 -222.27738 0 301400 -222.28015 -222.28015 -1.1409649 -2.2644334 1.4039875 -2.5624487 -222.28015 0 301500 -222.28019 -222.28019 2.0949128 0.80843588 2.9690445 2.5072581 -222.28019 0 301600 -222.28019 -222.28019 -0.35498817 -0.40529647 -0.72530113 0.065633095 -222.28019 0 301700 -222.28019 -222.28019 -1.9539993 -3.9946063 -1.7395239 -0.12786775 -222.28019 0 301800 -222.2802 -222.2802 -0.036827678 -0.24167432 0.068146144 0.063045142 -222.2802 0 301900 -222.2802 -222.2802 0.14009301 0.045439906 0.20168861 0.17315053 -222.2802 0 302000 -222.2802 -222.2802 -0.017637536 0.075714707 -0.043128308 -0.085499009 -222.2802 0 302100 -222.2802 -222.2802 -0.0083158522 0.0083950816 -0.017671616 -0.015671022 -222.2802 0 302200 -222.2802 -222.2802 -0.0033476405 -0.0055847302 0.0038516195 -0.0083098108 -222.2802 0 302300 -222.2802 -222.2802 0.0079977768 0.0041169416 0.012173409 0.00770298 -222.2802 0 302337 -222.2802 -222.2802 0.011807058 0.0077002106 0.014611898 0.013109067 -222.2802 0 Loop time of 10.4822 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 = -222.277380279 -222.280195294 -222.280195294 Force two-norm initial, final = 0.726125 5.22429e-05 Force max component initial, final = 0.682591 3.22319e-05 Final line search alpha, max atom move = 1 3.22319e-05 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1375 | 9.1375 | 9.1375 | 0.0 | 87.17 Neigh | 0.3745 | 0.3745 | 0.3745 | 0.0 | 3.57 Comm | 0.29252 | 0.29252 | 0.29252 | 0.0 | 2.79 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0021677 | 0.0021677 | 0.0021677 | 0.0 | 0.02 Other | | 0.6751 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 302337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302337 -222.32845 -222.32845 -48.461788 -58.614764 119.38897 -206.15957 -222.32845 0 302400 -222.32964 -222.32964 0.042392723 -6.2358926 5.8786313 0.48443947 -222.32964 0 302500 -222.32968 -222.32968 -0.19693193 0.93557149 -0.027422439 -1.4989448 -222.32968 0 302600 -222.32968 -222.32968 -0.079059662 0.15962649 -0.4263736 0.029568124 -222.32968 0 302658 -222.32968 -222.32968 0.014749339 0.015097614 -0.0089797965 0.0381302 -222.32968 0 Loop time of 3.40051 on 1 procs for 321 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.32845097 -222.329678178 -222.329678178 Force two-norm initial, final = 0.550992 0.000110056 Force max component initial, final = 0.454798 8.41269e-05 Final line search alpha, max atom move = 1 8.41269e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9869 | 2.9869 | 2.9869 | 0.0 | 87.84 Neigh | 0.15464 | 0.15464 | 0.15464 | 0.0 | 4.55 Comm | 0.03559 | 0.03559 | 0.03559 | 0.0 | 1.05 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.02 Other | | 0.2226 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 302658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302658 -222.35003 -222.35003 -41.513444 -123.92256 100.44854 -101.06631 -222.35003 0 302700 -222.35036 -222.35036 -1.2405295 -5.5438843 -4.8711164 6.6934121 -222.35036 0 302800 -222.35038 -222.35038 0.4916501 1.1314864 1.4024702 -1.0590063 -222.35038 0 302900 -222.35038 -222.35038 0.54824596 1.1676335 2.3830569 -1.9059525 -222.35038 0 303000 -222.35039 -222.35039 0.27887759 0.16523089 0.34434045 0.32706144 -222.35039 0 303100 -222.35039 -222.35039 -0.031972525 -0.052252766 0.0095612949 -0.053226103 -222.35039 0 303200 -222.35039 -222.35039 -0.04607087 0.033074363 -0.17925047 0.0079634958 -222.35039 0 303300 -222.35039 -222.35039 -0.013330025 -0.045597781 -0.0065753969 0.012183102 -222.35039 0 303400 -222.35039 -222.35039 0.012010678 0.017691604 0.016847942 0.0014924871 -222.35039 0 303500 -222.35039 -222.35039 0.00030376802 0.00015712085 0.0004896118 0.00026457143 -222.35039 0 303526 -222.35039 -222.35039 0.00016213699 0.00014604135 -8.342918e-05 0.0004237988 -222.35039 0 Loop time of 8.95547 on 1 procs for 868 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.350034567 -222.350385848 -222.350385848 Force two-norm initial, final = 0.41952 1.01705e-06 Force max component initial, final = 0.273345 9.34809e-07 Final line search alpha, max atom move = 1 9.34809e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5681 | 7.5681 | 7.5681 | 0.0 | 84.51 Neigh | 0.34442 | 0.34442 | 0.34442 | 0.0 | 3.85 Comm | 0.2456 | 0.2456 | 0.2456 | 0.0 | 2.74 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.022104 | 0.022104 | 0.022104 | 0.0 | 0.25 Other | | 0.775 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303526 -222.3432 -222.3432 -0.75939465 -148.01849 116.36659 29.37371 -222.3432 0 303600 -222.34338 -222.34338 -0.24503692 0.001588163 -1.6810253 0.94432634 -222.34338 0 303700 -222.34338 -222.34338 0.16630475 0.11790286 0.21716602 0.16384537 -222.34338 0 303800 -222.34338 -222.34338 -0.36147637 -0.94898518 -0.0042813477 -0.13116259 -222.34338 0 303900 -222.34338 -222.34338 0.0012416629 0.049655504 -0.069125453 0.023194937 -222.34338 0 304000 -222.34338 -222.34338 -2.2664645e-06 -4.0618901e-05 -3.8199424e-05 7.2018932e-05 -222.34338 0 304100 -222.34338 -222.34338 -3.712743e-06 -2.3104345e-06 -2.9333136e-06 -5.8944808e-06 -222.34338 0 304145 -222.34338 -222.34338 2.5077113e-08 2.5111945e-07 -4.0898392e-07 2.3309581e-07 -222.34338 0 Loop time of 6.25743 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.343198563 -222.343382994 -222.343382994 Force two-norm initial, final = 0.420963 1.17812e-09 Force max component initial, final = 0.326462 9.0184e-10 Final line search alpha, max atom move = 1 9.0184e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6057 | 5.6057 | 5.6057 | 0.0 | 89.59 Neigh | 0.11675 | 0.11675 | 0.11675 | 0.0 | 1.87 Comm | 0.20026 | 0.20026 | 0.20026 | 0.0 | 3.20 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0013232 | 0.0013232 | 0.0013232 | 0.0 | 0.02 Other | | 0.3331 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 304145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304145 -222.31176 -222.31176 23.648945 -161.11919 107.56952 124.4965 -222.31176 0 304200 -222.31238 -222.31238 0.083601774 2.4231902 4.1658643 -6.3382492 -222.31238 0 304300 -222.3124 -222.3124 0.57104339 0.79001518 -0.040583234 0.96369823 -222.3124 0 304400 -222.3124 -222.3124 -0.34226846 -0.49181482 -0.12718126 -0.40780929 -222.3124 0 304500 -222.3124 -222.3124 0.061536317 0.0039380019 0.066119855 0.11455109 -222.3124 0 304543 -222.3124 -222.3124 -0.0015093638 -2.5412488e-05 -0.0036112752 -0.00089140367 -222.3124 0 Loop time of 4.19143 on 1 procs for 398 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.311758926 -222.312400362 -222.312400362 Force two-norm initial, final = 0.512485 9.10402e-06 Force max component initial, final = 0.355367 7.96402e-06 Final line search alpha, max atom move = 1 7.96402e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5394 | 3.5394 | 3.5394 | 0.0 | 84.44 Neigh | 0.21214 | 0.21214 | 0.21214 | 0.0 | 5.06 Comm | 0.096252 | 0.096252 | 0.096252 | 0.0 | 2.30 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.02 Other | | 0.3426 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 58 Dangerous builds = 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 : 304543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304543 -222.26541 -222.26541 46.955606 4.6621925 -50.172888 186.37751 -222.26541 0 304600 -222.26642 -222.26642 -3.7217775 -0.35871549 -3.6940069 -7.1126101 -222.26642 0 304700 -222.26646 -222.26646 0.34878872 0.34689494 -0.079933646 0.77940486 -222.26646 0 304800 -222.26646 -222.26646 -0.20965522 -0.25456619 -0.40243095 0.028031484 -222.26646 0 304900 -222.26646 -222.26646 -0.0569541 -1.0636302 0.63208797 0.26067993 -222.26646 0 305000 -222.26646 -222.26646 -0.056049219 0.13453759 0.12043684 -0.42312208 -222.26646 0 305100 -222.26646 -222.26646 -0.1165673 -0.30162622 -0.18180221 0.13372653 -222.26646 0 305200 -222.26646 -222.26646 -0.050978879 -0.049383225 -0.042634352 -0.060919061 -222.26646 0 305300 -222.26647 -222.26647 0.01722477 0.0092821474 -0.0050954768 0.047487639 -222.26647 0 305317 -222.26647 -222.26647 0.0038172289 -0.00037994429 0.0020956566 0.0097359744 -222.26647 0 Loop time of 8.06421 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.265411467 -222.266465014 -222.266465014 Force two-norm initial, final = 0.437487 4.10581e-05 Force max component initial, final = 0.411122 2.14745e-05 Final line search alpha, max atom move = 1 2.14745e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7968 | 6.7968 | 6.7968 | 0.0 | 84.28 Neigh | 0.40956 | 0.40956 | 0.40956 | 0.0 | 5.08 Comm | 0.18978 | 0.18978 | 0.18978 | 0.0 | 2.35 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0016718 | 0.0016718 | 0.0016718 | 0.0 | 0.02 Other | | 0.6661 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 305317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305317 -222.21071 -222.21071 54.648113 -167.11338 103.59498 227.46275 -222.21071 0 305400 -222.21223 -222.21223 -12.713629 -5.6905018 -1.9692581 -30.481127 -222.21223 0 305500 -222.21227 -222.21227 -0.72719451 0.35467718 -1.83317 -0.70309072 -222.21227 0 305600 -222.21227 -222.21227 0.10728192 0.084329619 0.1820993 0.055416859 -222.21227 0 305700 -222.21227 -222.21227 -0.11266809 -0.11952538 -0.12539992 -0.093078977 -222.21227 0 305800 -222.21228 -222.21228 -0.066191964 -0.076324504 -0.05599241 -0.066258979 -222.21228 0 305900 -222.21228 -222.21228 0.032103622 0.052632257 0.044616495 -0.00093788631 -222.21228 0 306000 -222.21228 -222.21228 0.041963556 0.031927759 0.12401972 -0.030056809 -222.21228 0 306100 -222.21228 -222.21228 -0.0001187419 0.0043095119 0.0016140962 -0.0062798338 -222.21228 0 306128 -222.21228 -222.21228 0.00091637318 0.0098722499 0.0024240283 -0.0095471586 -222.21228 0 Loop time of 8.30723 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 = -222.210710148 -222.212275142 -222.212275142 Force two-norm initial, final = 0.674392 3.08309e-05 Force max component initial, final = 0.501826 2.17901e-05 Final line search alpha, max atom move = 1 2.17901e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3169 | 7.3169 | 7.3169 | 0.0 | 88.08 Neigh | 0.21831 | 0.21831 | 0.21831 | 0.0 | 2.63 Comm | 0.26668 | 0.26668 | 0.26668 | 0.0 | 3.21 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 0.02 Other | | 0.5033 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 68 Dangerous builds = 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 : 306128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306128 -222.14919 -222.14919 62.604135 -167.17395 97.261389 257.72496 -222.14919 0 306200 -222.15108 -222.15108 2.3855904 8.8551403 -3.5486242 1.8502549 -222.15108 0 306300 -222.15112 -222.15112 0.3264292 0.92147905 -0.42227213 0.48008069 -222.15112 0 306400 -222.15112 -222.15112 1.6378008 3.7010682 0.25419749 0.95813662 -222.15112 0 306500 -222.15112 -222.15112 0.11544689 0.27030973 0.012421684 0.063609252 -222.15112 0 306600 -222.15112 -222.15112 0.0011803439 -0.00047329179 0.00093187025 0.0030824532 -222.15112 0 306700 -222.15112 -222.15112 0.00015497444 0.00029895246 0.00028507332 -0.00011910245 -222.15112 0 306764 -222.15112 -222.15112 0.00048954266 0.00064112867 0.00066320637 0.00016429294 -222.15112 0 Loop time of 6.61445 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.149192361 -222.151123598 -222.151123598 Force two-norm initial, final = 0.724138 2.07142e-06 Force max component initial, final = 0.568689 1.46341e-06 Final line search alpha, max atom move = 1 1.46341e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6854 | 5.6854 | 5.6854 | 0.0 | 85.95 Neigh | 0.25141 | 0.25141 | 0.25141 | 0.0 | 3.80 Comm | 0.18303 | 0.18303 | 0.18303 | 0.0 | 2.77 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.02 Other | | 0.4931 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 306764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306764 -222.08708 -222.08708 64.434746 -156.40187 87.61757 262.08854 -222.08708 0 306800 -222.08889 -222.08889 -8.333174 10.508275 -22.573227 -12.934571 -222.08889 0 306900 -222.08901 -222.08901 3.1062944 4.3413158 -0.12350167 5.1010691 -222.08901 0 307000 -222.08902 -222.08902 -0.063896398 -0.23305485 0.25100806 -0.2096424 -222.08902 0 307100 -222.08902 -222.08902 -0.25067345 -0.024443532 -0.89038912 0.16281229 -222.08902 0 307200 -222.08902 -222.08902 0.00019434982 -0.00080838974 0.00083805251 0.00055338669 -222.08902 0 307300 -222.08902 -222.08902 7.5809332e-07 -8.351268e-06 1.4663361e-05 -4.0378133e-06 -222.08902 0 307400 -222.08902 -222.08902 8.6596679e-08 2.3632207e-08 6.5363519e-08 1.7079431e-07 -222.08902 0 307454 -222.08902 -222.08902 -9.7732397e-10 -1.1192975e-09 -1.5535716e-09 -2.5910288e-10 -222.08902 0 Loop time of 7.38311 on 1 procs for 690 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.087075616 -222.089017615 -222.089017615 Force two-norm initial, final = 0.714312 7.74545e-12 Force max component initial, final = 0.578413 3.42875e-12 Final line search alpha, max atom move = 1 3.42875e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1182 | 6.1182 | 6.1182 | 0.0 | 82.87 Neigh | 0.57399 | 0.57399 | 0.57399 | 0.0 | 7.77 Comm | 0.091465 | 0.091465 | 0.091465 | 0.0 | 1.24 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.02179 | 0.02179 | 0.02179 | 0.0 | 0.30 Other | | 0.5774 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 307454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307454 -222.02983 -222.02983 60.289249 -136.9361 74.824912 242.97893 -222.02983 0 307500 -222.0314 -222.0314 -0.78187234 0.47934699 -3.3133954 0.48843139 -222.0314 0 307600 -222.03146 -222.03146 -0.17981847 -0.20831208 -0.46687091 0.13572757 -222.03146 0 307700 -222.03146 -222.03146 -0.095320043 -0.73784243 0.65070506 -0.19882275 -222.03146 0 307800 -222.03146 -222.03146 0.055299661 -0.11320289 0.15975409 0.11934778 -222.03146 0 307900 -222.03146 -222.03146 -0.0025661446 -0.0020198516 -0.0025352836 -0.0031432987 -222.03146 0 308000 -222.03146 -222.03146 -0.00030970986 -4.5044263e-05 -0.00013251166 -0.00075157366 -222.03146 0 308019 -222.03146 -222.03146 1.7995352e-05 -8.1517922e-06 -0.00016297959 0.00022511744 -222.03146 0 Loop time of 5.92176 on 1 procs for 565 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.029825568 -222.031463754 -222.031463754 Force two-norm initial, final = 0.650008 7.99966e-07 Force max component initial, final = 0.536332 4.96862e-07 Final line search alpha, max atom move = 1 4.96862e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9364 | 4.9364 | 4.9364 | 0.0 | 83.36 Neigh | 0.32625 | 0.32625 | 0.32625 | 0.0 | 5.51 Comm | 0.23331 | 0.23331 | 0.23331 | 0.0 | 3.94 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.02 Other | | 0.4243 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308019 -221.9814 -221.9814 51.591284 -111.20873 60.034544 205.94803 -221.9814 0 308100 -221.98254 -221.98254 10.574488 13.361281 6.1725095 12.189675 -221.98254 0 308200 -221.98256 -221.98256 0.059250713 0.55115067 -0.43112651 0.057727977 -221.98256 0 308300 -221.98256 -221.98256 -0.24572828 0.040540509 -0.78424429 0.0065189354 -221.98256 0 308400 -221.98256 -221.98256 0.5413184 0.49495122 0.99762017 0.13138381 -221.98256 0 308500 -221.98256 -221.98256 -0.0031317127 -0.020365968 0.021677547 -0.010706717 -221.98256 0 308572 -221.98256 -221.98256 -0.00055719295 -0.0015405791 0.00037258868 -0.00050358846 -221.98256 0 Loop time of 5.77818 on 1 procs for 553 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.98139647 -221.982560433 -221.982560433 Force two-norm initial, final = 0.54413 4.93042e-06 Force max component initial, final = 0.454668 3.40213e-06 Final line search alpha, max atom move = 1 3.40213e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9562 | 4.9562 | 4.9562 | 0.0 | 85.77 Neigh | 0.25544 | 0.25544 | 0.25544 | 0.0 | 4.42 Comm | 0.18292 | 0.18292 | 0.18292 | 0.0 | 3.17 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.021579 | 0.021579 | 0.021579 | 0.0 | 0.37 Other | | 0.3619 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 308572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308572 -221.94449 -221.94449 39.692191 -81.330733 44.12601 156.28129 -221.94449 0 308600 -221.94509 -221.94509 -0.56092359 -5.5396286 7.2638135 -3.4069556 -221.94509 0 308700 -221.94516 -221.94516 0.37134496 0.29328602 0.89099122 -0.070242366 -221.94516 0 308800 -221.94516 -221.94516 0.040733825 -0.34440099 0.04291429 0.42368817 -221.94516 0 308900 -221.94516 -221.94516 -0.093999189 -0.14683711 -0.011499402 -0.12366106 -221.94516 0 308973 -221.94516 -221.94516 0.0080493461 0.0037017875 0.0060402308 0.01440602 -221.94516 0 Loop time of 4.19503 on 1 procs for 401 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.944491369 -221.945159605 -221.945159605 Force two-norm initial, final = 0.409134 4.93616e-05 Force max component initial, final = 0.345069 3.1807e-05 Final line search alpha, max atom move = 1 3.1807e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5235 | 3.5235 | 3.5235 | 0.0 | 83.99 Neigh | 0.2896 | 0.2896 | 0.2896 | 0.0 | 6.90 Comm | 0.11964 | 0.11964 | 0.11964 | 0.0 | 2.85 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.02 Other | | 0.2613 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308973 -221.92156 -221.92156 38.536953 -35.054187 32.525197 118.13985 -221.92156 0 309000 -221.92185 -221.92185 2.2175679 5.3713974 2.7555951 -1.4742889 -221.92185 0 309100 -221.92188 -221.92188 -1.2454192 -1.4079671 -0.73275968 -1.5955307 -221.92188 0 309200 -221.92188 -221.92188 1.0270915 2.0873017 -0.085626559 1.0795992 -221.92188 0 309300 -221.92189 -221.92189 0.2289946 0.71287899 -0.11492355 0.089028374 -221.92189 0 309400 -221.92189 -221.92189 0.075771451 0.088860568 0.2191479 -0.080694114 -221.92189 0 309500 -221.92189 -221.92189 0.055716108 -0.024990522 0.03695223 0.15518662 -221.92189 0 309600 -221.92189 -221.92189 0.02872405 0.083132687 0.047989286 -0.044949824 -221.92189 0 309700 -221.92189 -221.92189 -0.0045069309 -0.015241316 0.0018123088 -9.1785417e-05 -221.92189 0 309800 -221.92189 -221.92189 -9.2960328e-06 -2.5060189e-05 -7.500496e-05 7.217705e-05 -221.92189 0 309835 -221.92189 -221.92189 2.1405674e-06 6.6245434e-05 -2.4999151e-05 -3.4824581e-05 -221.92189 0 Loop time of 8.81723 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 = -221.921563825 -221.921885873 -221.921885873 Force two-norm initial, final = 0.286497 2.12072e-07 Force max component initial, final = 0.260882 1.46309e-07 Final line search alpha, max atom move = 1 1.46309e-07 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7859 | 7.7859 | 7.7859 | 0.0 | 88.30 Neigh | 0.20645 | 0.20645 | 0.20645 | 0.0 | 2.34 Comm | 0.25192 | 0.25192 | 0.25192 | 0.0 | 2.86 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 0.02 Other | | 0.5708 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 309835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309835 -221.9139 -221.9139 35.91815 19.26871 28.443123 60.042618 -221.9139 0 309900 -221.91399 -221.91399 0.14618797 0.25945986 0.2542722 -0.075168169 -221.91399 0 310000 -221.914 -221.914 -0.32744224 -0.43370409 -0.2129575 -0.33566513 -221.914 0 310100 -221.914 -221.914 0.0067066943 0.0076483928 0.007739628 0.0047320622 -221.914 0 310200 -221.914 -221.914 -0.00014465732 -0.0025508981 -0.0030247311 0.0051416572 -221.914 0 310300 -221.914 -221.914 1.3709505e-06 -6.2439168e-06 1.0023256e-05 3.3351258e-07 -221.914 0 310399 -221.914 -221.914 -7.2305327e-09 2.1550633e-08 2.0047283e-09 -4.524696e-08 -221.914 0 Loop time of 5.67097 on 1 procs for 564 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.91389762 -221.913995154 -221.913995154 Force two-norm initial, final = 0.155096 1.12484e-10 Force max component initial, final = 0.132603 9.99311e-11 Final line search alpha, max atom move = 1 9.99311e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0196 | 5.0196 | 5.0196 | 0.0 | 88.51 Neigh | 0.073668 | 0.073668 | 0.073668 | 0.0 | 1.30 Comm | 0.16096 | 0.16096 | 0.16096 | 0.0 | 2.84 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.02151 | 0.02151 | 0.02151 | 0.0 | 0.38 Other | | 0.3951 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 310399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310399 -221.92175 -221.92175 -21.902724 -7.9794105 -21.705625 -36.023137 -221.92175 0 310400 -221.92175 -221.92175 2.2764645 8.3152872 1.257222 -2.7431157 -221.92175 0 310500 -221.92179 -221.92179 0.1945868 1.3497926 -1.5607904 0.79475822 -221.92179 0 310600 -221.92179 -221.92179 0.13105647 -0.43192778 0.76458627 0.060510932 -221.92179 0 310700 -221.92179 -221.92179 0.24930537 0.52526731 -0.19434587 0.41699468 -221.92179 0 310800 -221.92179 -221.92179 0.013870976 0.02350479 0.0048758014 0.013232335 -221.92179 0 310900 -221.92179 -221.92179 -1.6669394e-05 0.00018115001 -0.00055436418 0.00032320599 -221.92179 0 310963 -221.92179 -221.92179 0.00029638387 0.00038838838 0.00024778508 0.00025297815 -221.92179 0 Loop time of 5.61123 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 = -221.921747067 -221.921789517 -221.921789517 Force two-norm initial, final = 0.0966346 1.16245e-06 Force max component initial, final = 0.0795638 8.57786e-07 Final line search alpha, max atom move = 1 8.57786e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1259 | 5.1259 | 5.1259 | 0.0 | 91.35 Neigh | 0.047153 | 0.047153 | 0.047153 | 0.0 | 0.84 Comm | 0.099133 | 0.099133 | 0.099133 | 0.0 | 1.77 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.02 Other | | 0.3377 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 10 Dangerous builds = 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 : 310963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310963 -221.94406 -221.94406 -23.296224 45.834739 -24.948086 -90.775326 -221.94406 0 311000 -221.94428 -221.94428 5.6381501 10.787354 2.3879719 3.7391239 -221.94428 0 311100 -221.94429 -221.94429 -0.045813641 0.15029677 -0.31654005 0.028802357 -221.94429 0 311200 -221.94429 -221.94429 -0.14525722 -0.20734392 -0.063261109 -0.16516664 -221.94429 0 311300 -221.94429 -221.94429 -0.071612384 -0.062987665 -0.040026551 -0.11182294 -221.94429 0 311400 -221.94429 -221.94429 -0.0037815769 -0.0048911106 -0.0048180885 -0.0016355315 -221.94429 0 311500 -221.94429 -221.94429 -0.00086312835 -0.00060851304 -0.00067076866 -0.0013101033 -221.94429 0 311600 -221.94429 -221.94429 4.4989159e-08 1.9881672e-06 1.6192687e-06 -3.4724684e-06 -221.94429 0 311700 -221.94429 -221.94429 -6.9012455e-08 4.6562827e-08 -7.1830335e-09 -2.4641716e-07 -221.94429 0 311739 -221.94429 -221.94429 -1.5666441e-10 -3.5185131e-09 5.489929e-09 -2.4414092e-09 -221.94429 0 Loop time of 7.83155 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.944058343 -221.944292654 -221.944292654 Force two-norm initial, final = 0.235983 2.27975e-11 Force max component initial, final = 0.200483 1.21244e-11 Final line search alpha, max atom move = 1 1.21244e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9013 | 6.9013 | 6.9013 | 0.0 | 88.12 Neigh | 0.13388 | 0.13388 | 0.13388 | 0.0 | 1.71 Comm | 0.18657 | 0.18657 | 0.18657 | 0.0 | 2.38 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.021901 | 0.021901 | 0.021901 | 0.0 | 0.28 Other | | 0.5876 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 311739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311739 -221.97948 -221.97948 -36.520747 76.622213 -40.377967 -145.80649 -221.97948 0 311800 -221.98006 -221.98006 6.6441631 5.3860451 11.716708 2.8297358 -221.98006 0 311900 -221.98008 -221.98008 0.26032718 0.51984067 0.63505323 -0.37391236 -221.98008 0 312000 -221.98008 -221.98008 0.0085601978 0.11407211 -0.096459618 0.0080680985 -221.98008 0 312100 -221.98008 -221.98008 7.729346e-06 -2.1338656e-05 8.5915284e-05 -4.138859e-05 -221.98008 0 312200 -221.98008 -221.98008 8.1928228e-07 -9.8527703e-06 3.2217235e-05 -1.9906618e-05 -221.98008 0 312300 -221.98008 -221.98008 3.17788e-08 -7.9318367e-08 5.2207684e-08 1.2244708e-07 -221.98008 0 312360 -221.98008 -221.98008 1.8179742e-09 -5.7809801e-09 9.2125793e-09 2.0223234e-09 -221.98008 0 Loop time of 6.40146 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 = -221.979476291 -221.980081606 -221.980081606 Force two-norm initial, final = 0.382036 2.46493e-11 Force max component initial, final = 0.322 2.03441e-11 Final line search alpha, max atom move = 1 2.03441e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5068 | 5.5068 | 5.5068 | 0.0 | 86.02 Neigh | 0.22011 | 0.22011 | 0.22011 | 0.0 | 3.44 Comm | 0.18576 | 0.18576 | 0.18576 | 0.0 | 2.90 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 0.02 Other | | 0.4873 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312360 -222.02634 -222.02634 -47.649027 104.62662 -55.053244 -192.52046 -222.02634 0 312400 -222.02733 -222.02733 -5.4174149 -4.7013659 -4.2298354 -7.3210435 -222.02733 0 312500 -222.02741 -222.02741 -0.34613207 -0.25884504 -0.91622546 0.1366743 -222.02741 0 312600 -222.02741 -222.02741 0.14132856 -0.11294475 0.18223921 0.35469123 -222.02741 0 312700 -222.02741 -222.02741 0.12846217 -0.47331399 1.0131142 -0.15441369 -222.02741 0 312800 -222.02741 -222.02741 0.042840709 0.06386211 0.047944895 0.016715121 -222.02741 0 312900 -222.02741 -222.02741 5.2763882e-05 1.8471951e-05 1.524656e-05 0.00012457313 -222.02741 0 313000 -222.02741 -222.02741 2.9556317e-06 1.4108199e-05 3.111199e-05 -3.6353293e-05 -222.02741 0 313100 -222.02741 -222.02741 -5.7960251e-08 5.4507455e-08 -1.1889107e-07 -1.0949714e-07 -222.02741 0 313200 -222.02741 -222.02741 -1.087918e-08 -1.9820134e-09 -1.5776672e-08 -1.4878853e-08 -222.02741 0 313299 -222.02741 -222.02741 -1.4254967e-09 -1.0874408e-09 -1.517193e-09 -1.6718561e-09 -222.02741 0 Loop time of 9.60375 on 1 procs for 939 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.02633559 -222.027407632 -222.027407632 Force two-norm initial, final = 0.508789 8.54826e-12 Force max component initial, final = 0.425118 3.692e-12 Final line search alpha, max atom move = 1 3.692e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3625 | 8.3625 | 8.3625 | 0.0 | 87.08 Neigh | 0.3309 | 0.3309 | 0.3309 | 0.0 | 3.45 Comm | 0.23909 | 0.23909 | 0.23909 | 0.0 | 2.49 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.018256 | 0.018256 | 0.018256 | 0.0 | 0.19 Other | | 0.6527 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 78 Dangerous builds = 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 : 313299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313299 -222.08232 -222.08232 -42.420409 147.9765 -68.388922 -206.8488 -222.08232 0 313300 -222.08244 -222.08244 34.582482 53.023726 6.8395821 43.884138 -222.08244 0 313400 -222.08371 -222.08371 -4.4909536 -1.5039663 -6.5414392 -5.4274554 -222.08371 0 313500 -222.08372 -222.08372 0.69751682 1.0648799 0.80896412 0.21870641 -222.08372 0 313600 -222.08372 -222.08372 0.14646546 0.29265915 0.4857579 -0.33902068 -222.08372 0 313700 -222.08372 -222.08372 -0.20019314 0.12177023 -0.17394027 -0.54840939 -222.08372 0 313800 -222.08372 -222.08372 0.0063090084 0.013350456 0.0035654527 0.0020111168 -222.08372 0 313900 -222.08372 -222.08372 0.0024679308 0.0072083993 0.0022578181 -0.0020624251 -222.08372 0 313959 -222.08372 -222.08372 0.0070241634 0.0040996549 0.0062588435 0.010713992 -222.08372 0 Loop time of 6.82625 on 1 procs for 660 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.082324578 -222.083721077 -222.083721077 Force two-norm initial, final = 0.592923 2.9125e-05 Force max component initial, final = 0.456694 2.36575e-05 Final line search alpha, max atom move = 1 2.36575e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7965 | 5.7965 | 5.7965 | 0.0 | 84.91 Neigh | 0.18402 | 0.18402 | 0.18402 | 0.0 | 2.70 Comm | 0.26208 | 0.26208 | 0.26208 | 0.0 | 3.84 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.02 Other | | 0.582 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 71 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 : 313959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313959 -222.1441 -222.1441 -61.422024 158.30647 -94.011439 -248.56111 -222.1441 0 314000 -222.14587 -222.14587 -3.3312687 21.773475 -0.99018197 -30.777099 -222.14587 0 314100 -222.14598 -222.14598 -2.6926085 -0.44111365 -4.6096802 -3.0270316 -222.14598 0 314200 -222.14599 -222.14599 0.0032490843 0.62172299 -0.25359109 -0.35838465 -222.14599 0 314300 -222.14599 -222.14599 -0.10212543 0.29360328 0.065218833 -0.6651984 -222.14599 0 314400 -222.14599 -222.14599 0.0015134877 -0.18970026 0.040223953 0.15401677 -222.14599 0 314500 -222.14599 -222.14599 0.011427661 0.10218987 -0.0046542937 -0.063252591 -222.14599 0 314600 -222.14599 -222.14599 0.085403764 0.071458647 0.13963151 0.045121139 -222.14599 0 314700 -222.14599 -222.14599 -0.075080974 -0.074771331 -0.11398756 -0.036484028 -222.14599 0 314800 -222.14599 -222.14599 0.00078998333 0.0026668047 0.00063791093 -0.00093476565 -222.14599 0 314865 -222.14599 -222.14599 0.0011815847 0.00044124493 -0.00059443053 0.0036979396 -222.14599 0 Loop time of 9.41494 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.144103545 -222.145991434 -222.145991434 Force two-norm initial, final = 0.695085 8.4261e-06 Force max component initial, final = 0.548719 8.16436e-06 Final line search alpha, max atom move = 1 8.16436e-06 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0975 | 8.0975 | 8.0975 | 0.0 | 86.01 Neigh | 0.43264 | 0.43264 | 0.43264 | 0.0 | 4.60 Comm | 0.23595 | 0.23595 | 0.23595 | 0.0 | 2.51 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0019555 | 0.0019555 | 0.0019555 | 0.0 | 0.02 Other | | 0.6466 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 109 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314865 -222.20714 -222.20714 -75.542608 148.34935 -104.50043 -270.47674 -222.20714 0 314900 -222.20904 -222.20904 -50.389227 -59.271586 -38.730402 -53.165694 -222.20904 0 315000 -222.2092 -222.2092 -3.8011493 -4.3416034 -1.9585785 -5.103266 -222.2092 0 315100 -222.20921 -222.20921 0.20171128 -0.12504211 0.067911307 0.66226465 -222.20921 0 315200 -222.20921 -222.20921 -0.53244014 -0.77449507 -0.88806259 0.065237254 -222.20921 0 315300 -222.20921 -222.20921 -0.0039311394 0.002727807 -0.0058869956 -0.0086342295 -222.20921 0 315400 -222.20921 -222.20921 -0.00026563802 -0.00012886026 0.00012048702 -0.00078854083 -222.20921 0 315459 -222.20921 -222.20921 1.6764357e-05 -1.5552299e-05 2.063227e-05 4.5213098e-05 -222.20921 0 Loop time of 6.35155 on 1 procs for 594 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.20713745 -222.209208452 -222.209208452 Force two-norm initial, final = 0.73108 1.29078e-07 Force max component initial, final = 0.596996 9.98042e-08 Final line search alpha, max atom move = 1 9.98042e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.354 | 5.354 | 5.354 | 0.0 | 84.29 Neigh | 0.35203 | 0.35203 | 0.35203 | 0.0 | 5.54 Comm | 0.10612 | 0.10612 | 0.10612 | 0.0 | 1.67 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.02 Other | | 0.5379 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 117 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 : 315459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315459 -222.26376 -222.26376 -54.34241 157.3859 -97.603391 -222.80974 -222.26376 0 315500 -222.26525 -222.26525 -4.6640571 -2.5515799 3.1768688 -14.61746 -222.26525 0 315600 -222.26531 -222.26531 2.030063 -3.2985294 3.4005018 5.9882167 -222.26531 0 315700 -222.26532 -222.26532 0.055070736 -0.18688437 0.093754874 0.25834171 -222.26532 0 315800 -222.26532 -222.26532 -0.023294717 0.26653355 -0.070462553 -0.26595515 -222.26532 0 315900 -222.26532 -222.26532 0.022843912 -0.10938731 0.12372508 0.054193957 -222.26532 0 316000 -222.26532 -222.26532 0.030659912 0.02669134 0.027766859 0.037521537 -222.26532 0 316100 -222.26532 -222.26532 0.0038663114 -0.00073170248 0.0096208846 0.002709752 -222.26532 0 316200 -222.26532 -222.26532 -0.00051932385 -0.0012492081 -0.0014103447 0.0011015812 -222.26532 0 316282 -222.26532 -222.26532 -0.0010827332 -0.0008867294 -0.0010953054 -0.0012661649 -222.26532 0 Loop time of 8.60749 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.263762565 -222.265320805 -222.265320805 Force two-norm initial, final = 0.650019 4.24522e-06 Force max component initial, final = 0.491684 2.79442e-06 Final line search alpha, max atom move = 1 2.79442e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4213 | 7.4213 | 7.4213 | 0.0 | 86.22 Neigh | 0.41348 | 0.41348 | 0.41348 | 0.0 | 4.80 Comm | 0.21619 | 0.21619 | 0.21619 | 0.0 | 2.51 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.0016704 | 0.0016704 | 0.0016704 | 0.0 | 0.02 Other | | 0.5546 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316282 -222.30581 -222.30581 -39.56347 145.63028 -97.397351 -166.92334 -222.30581 0 316300 -222.30659 -222.30659 -8.8207847 -10.380637 -1.6703619 -14.411355 -222.30659 0 316400 -222.30672 -222.30672 1.9803827 1.4084407 1.2938479 3.2388595 -222.30672 0 316500 -222.30673 -222.30673 0.65253662 2.3970162 -1.0875793 0.64817289 -222.30673 0 316600 -222.30673 -222.30673 -0.048219961 0.72207809 -0.73663383 -0.13010414 -222.30673 0 316700 -222.30673 -222.30673 0.23767628 0.46001183 0.092512758 0.16050425 -222.30673 0 316800 -222.30673 -222.30673 -0.046553498 -0.16702811 0.12967583 -0.10230822 -222.30673 0 316900 -222.30673 -222.30673 0.012902863 0.083884628 -0.18905441 0.14387837 -222.30673 0 317000 -222.30673 -222.30673 0.051709661 -0.15562997 0.015855046 0.29490391 -222.30673 0 317100 -222.30673 -222.30673 0.0047573628 0.0043663185 0.0078208452 0.0020849248 -222.30673 0 317200 -222.30673 -222.30673 0.00040447616 0.00052863352 0.00025952385 0.00042527112 -222.30673 0 317276 -222.30673 -222.30673 8.8213945e-06 3.6805906e-06 7.0509977e-05 -4.7726384e-05 -222.30673 0 Loop time of 10.2748 on 1 procs for 994 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.305809807 -222.306734782 -222.306734782 Force two-norm initial, final = 0.54135 1.88538e-07 Force max component initial, final = 0.368303 1.55588e-07 Final line search alpha, max atom move = 1 1.55588e-07 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5562 | 8.5562 | 8.5562 | 0.0 | 83.27 Neigh | 0.39603 | 0.39603 | 0.39603 | 0.0 | 3.85 Comm | 0.41013 | 0.41013 | 0.41013 | 0.0 | 3.99 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0020695 | 0.0020695 | 0.0020695 | 0.0 | 0.02 Other | | 0.9101 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 317276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317276 -222.32681 -222.32681 -25.947837 118.83342 -95.195028 -101.4819 -222.32681 0 317300 -222.3271 -222.3271 -1.3523726 -0.38809491 1.5931707 -5.2621936 -222.3271 0 317400 -222.32713 -222.32713 -0.22601145 0.0018606895 -0.13755344 -0.54234159 -222.32713 0 317500 -222.32713 -222.32713 0.26323175 0.66699883 -0.091676548 0.21437297 -222.32713 0 317600 -222.32713 -222.32713 -0.18135198 -0.051690443 -0.42677678 -0.06558871 -222.32713 0 317700 -222.32713 -222.32713 -0.0044633105 -0.071965958 -0.024872831 0.083448858 -222.32713 0 317800 -222.32713 -222.32713 -3.1332329e-05 0.00084626673 -0.00044490039 -0.00049536333 -222.32713 0 317900 -222.32713 -222.32713 -1.5323135e-07 -2.9392323e-07 -4.8609342e-07 3.2032261e-07 -222.32713 0 318000 -222.32713 -222.32713 -1.6491772e-07 -1.3781055e-06 -8.9562442e-07 1.7789768e-06 -222.32713 0 318008 -222.32713 -222.32713 -2.9573906e-07 2.5109395e-09 -6.0590274e-07 -2.838254e-07 -222.32713 0 Loop time of 7.41738 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 = -222.326805783 -222.327131672 -222.327131672 Force two-norm initial, final = 0.406601 1.56102e-09 Force max component initial, final = 0.262169 1.33689e-09 Final line search alpha, max atom move = 1 1.33689e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6845 | 6.6845 | 6.6845 | 0.0 | 90.12 Neigh | 0.20351 | 0.20351 | 0.20351 | 0.0 | 2.74 Comm | 0.10749 | 0.10749 | 0.10749 | 0.0 | 1.45 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0014997 | 0.0014997 | 0.0014997 | 0.0 | 0.02 Other | | 0.4201 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 318008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318008 -222.3213 -222.3213 13.213075 105.17168 -89.173822 23.641372 -222.3213 0 318100 -222.32138 -222.32138 -0.5805793 0.68416999 -1.2758801 -1.1500278 -222.32138 0 318200 -222.32138 -222.32138 0.61778198 0.74552142 1.1967695 -0.088944966 -222.32138 0 318300 -222.32138 -222.32138 -0.43003416 -0.26291479 -0.82928371 -0.19790398 -222.32138 0 318400 -222.32138 -222.32138 -0.20875137 -0.064808889 -0.2089148 -0.35253042 -222.32138 0 318500 -222.32138 -222.32138 0.018441794 -0.047007926 0.087117731 0.015215578 -222.32138 0 318600 -222.32138 -222.32138 -0.0010119928 0.0011693011 -0.0025158322 -0.0016894474 -222.32138 0 318700 -222.32138 -222.32138 -0.00016651998 -0.001944356 -0.0013551326 0.0027999287 -222.32138 0 318800 -222.32138 -222.32138 -4.0475721e-08 -3.8504801e-07 2.3061202e-07 3.3008829e-08 -222.32138 0 318900 -222.32138 -222.32138 -2.3198987e-09 1.5976021e-08 -4.2021437e-08 1.908572e-08 -222.32138 0 318961 -222.32138 -222.32138 -3.2158958e-10 -2.8018706e-09 8.1926314e-10 1.0178387e-09 -222.32138 0 Loop time of 9.47022 on 1 procs for 953 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.321302162 -222.321379201 -222.321379201 Force two-norm initial, final = 0.309269 7.13929e-12 Force max component initial, final = 0.232013 6.18015e-12 Final line search alpha, max atom move = 1 6.18015e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4125 | 8.4125 | 8.4125 | 0.0 | 88.83 Neigh | 0.092959 | 0.092959 | 0.092959 | 0.0 | 0.98 Comm | 0.24023 | 0.24023 | 0.24023 | 0.0 | 2.54 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0019784 | 0.0019784 | 0.0019784 | 0.0 | 0.02 Other | | 0.7223 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 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 : 318961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318961 -222.28651 -222.28651 34.695514 31.389173 -64.316313 137.01368 -222.28651 0 319000 -222.2871 -222.2871 1.1742934 11.111273 -7.3977869 -0.19060554 -222.2871 0 319100 -222.28716 -222.28716 -4.7708961 0.27045268 -10.640252 -3.9428889 -222.28716 0 319200 -222.28716 -222.28716 -2.7062409 0.80504912 -3.7798533 -5.1439185 -222.28716 0 319300 -222.28716 -222.28716 -0.09210749 0.33475951 -0.2118007 -0.39928129 -222.28716 0 319400 -222.28716 -222.28716 -0.018988851 0.018224902 -0.10029466 0.025103208 -222.28716 0 319500 -222.28716 -222.28716 -0.013338001 -0.078665536 0.027912397 0.010739137 -222.28716 0 319600 -222.28716 -222.28716 -0.028051561 -0.0093559461 -0.040880141 -0.033918595 -222.28716 0 319700 -222.28716 -222.28716 -0.002024785 -0.003527741 -0.0010298541 -0.0015167598 -222.28716 0 319800 -222.28716 -222.28716 3.4481012e-07 1.6458998e-05 -1.6449479e-05 1.0249108e-06 -222.28716 0 319900 -222.28716 -222.28716 -2.1936638e-07 -4.0744655e-07 8.2204607e-07 -1.0726986e-06 -222.28716 0 319922 -222.28716 -222.28716 -8.7373686e-09 -1.3833997e-08 -9.8580047e-09 -2.5201046e-09 -222.28716 0 Loop time of 9.84976 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.286508111 -222.287163046 -222.287163046 Force two-norm initial, final = 0.349736 8.81044e-11 Force max component initial, final = 0.302268 3.05212e-11 Final line search alpha, max atom move = 1 3.05212e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3997 | 8.3997 | 8.3997 | 0.0 | 85.28 Neigh | 0.22938 | 0.22938 | 0.22938 | 0.0 | 2.33 Comm | 0.34241 | 0.34241 | 0.34241 | 0.0 | 3.48 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.022244 | 0.022244 | 0.022244 | 0.0 | 0.23 Other | | 0.8557 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 85 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319922 -222.22474 -222.22474 75.311197 1.7341364 -48.336197 272.53565 -222.22474 0 320000 -222.22669 -222.22669 -1.292246 -1.6879612 -4.2627318 2.0739549 -222.22669 0 320100 -222.22674 -222.22674 -0.29878702 1.7741787 -0.6408382 -2.0297015 -222.22674 0 320200 -222.22674 -222.22674 1.3272058 4.1764835 -0.79078772 0.59592154 -222.22674 0 320300 -222.22674 -222.22674 -0.044144823 0.23280202 -0.27305057 -0.092185916 -222.22674 0 320400 -222.22674 -222.22674 -0.0050613073 -0.00085118566 -0.0057836002 -0.0085491361 -222.22674 0 320500 -222.22674 -222.22674 -0.00044981102 -0.00064438852 0.0011606008 -0.0018656453 -222.22674 0 320594 -222.22674 -222.22674 -0.0003394659 0.00030867984 7.3978827e-05 -0.0014010564 -222.22674 0 Loop time of 7.07238 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.224740829 -222.226741141 -222.226741141 Force two-norm initial, final = 0.626139 3.53743e-06 Force max component initial, final = 0.601297 3.09082e-06 Final line search alpha, max atom move = 1 3.09082e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9679 | 5.9679 | 5.9679 | 0.0 | 84.38 Neigh | 0.39444 | 0.39444 | 0.39444 | 0.0 | 5.58 Comm | 0.24646 | 0.24646 | 0.24646 | 0.0 | 3.48 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0012927 | 0.0012927 | 0.0012927 | 0.0 | 0.02 Other | | 0.4621 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 107 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320594 -222.1399 -222.1399 86.36601 -48.045945 -44.723544 351.86752 -222.1399 0 320600 -222.1422 -222.1422 5.563323 19.986385 -4.0450593 0.74864318 -222.1422 0 320700 -222.1433 -222.1433 6.646885 21.440705 2.4278053 -3.9278556 -222.1433 0 320800 -222.14335 -222.14335 -0.20598322 0.19562924 0.47832642 -1.2919053 -222.14335 0 320900 -222.14336 -222.14336 0.26924485 0.27874888 0.37711102 0.15187466 -222.14336 0 321000 -222.14336 -222.14336 -0.21595397 -0.2088179 0.03762999 -0.47667401 -222.14336 0 321100 -222.14336 -222.14336 0.0007545495 0.0039534735 0.0025776833 -0.0042675083 -222.14336 0 321132 -222.14336 -222.14336 0.00042168081 0.00053255314 0.00043752639 0.00029496289 -222.14336 0 Loop time of 5.78103 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.139896925 -222.143357033 -222.143357033 Force two-norm initial, final = 0.811638 1.6577e-06 Force max component initial, final = 0.776474 1.17563e-06 Final line search alpha, max atom move = 1 1.17563e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7325 | 4.7325 | 4.7325 | 0.0 | 81.86 Neigh | 0.5797 | 0.5797 | 0.5797 | 0.0 | 10.03 Comm | 0.16074 | 0.16074 | 0.16074 | 0.0 | 2.78 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.02 Other | | 0.3068 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 321132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321132 -222.0392 -222.0392 104.69854 -82.217426 -28.885164 425.19821 -222.0392 0 321200 -222.04392 -222.04392 3.1686635 1.165928 6.6207607 1.7193018 -222.04392 0 321300 -222.04405 -222.04405 0.011597469 2.403061 -5.4256139 3.0573454 -222.04405 0 321400 -222.04407 -222.04407 0.038016528 -0.052147973 -0.086190731 0.25238829 -222.04407 0 321500 -222.04407 -222.04407 0.37181786 2.1267058 -0.30514811 -0.70610414 -222.04407 0 321600 -222.04407 -222.04407 -0.051342553 -0.137062 -0.11447917 0.097513515 -222.04407 0 321700 -222.04407 -222.04407 0.0085455074 -0.0010512156 -0.0052620121 0.03194975 -222.04407 0 321800 -222.04407 -222.04407 0.017734483 0.018693094 0.026100862 0.0084094922 -222.04407 0 321900 -222.04407 -222.04407 -9.0976064e-07 5.0186434e-05 -7.0411887e-05 1.7496171e-05 -222.04407 0 322000 -222.04407 -222.04407 -1.5629246e-09 -2.7763196e-09 -1.9426381e-09 3.0183994e-11 -222.04407 0 322066 -222.04407 -222.04407 1.8400869e-09 7.488683e-10 3.448814e-09 1.3225782e-09 -222.04407 0 Loop time of 9.87944 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.039196817 -222.044066378 -222.044066378 Force two-norm initial, final = 0.983588 8.72053e-12 Force max component initial, final = 0.938506 7.61422e-12 Final line search alpha, max atom move = 1 7.61422e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3802 | 8.3802 | 8.3802 | 0.0 | 84.82 Neigh | 0.51892 | 0.51892 | 0.51892 | 0.0 | 5.25 Comm | 0.25928 | 0.25928 | 0.25928 | 0.0 | 2.62 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.018131 | 0.018131 | 0.018131 | 0.0 | 0.18 Other | | 0.7027 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 147 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 : 322066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322066 -221.93108 -221.93108 114.93021 -106.04771 -15.788226 466.62655 -221.93108 0 322100 -221.9364 -221.9364 49.644016 82.621379 20.719598 45.591071 -221.9364 0 322200 -221.93674 -221.93674 0.09024952 3.4719722 -1.5896549 -1.6115688 -221.93674 0 322300 -221.93675 -221.93675 1.0048143 0.87541647 2.0411459 0.097880494 -221.93675 0 322400 -221.93675 -221.93675 -0.10133897 -0.10494516 -0.5943873 0.39531555 -221.93675 0 322500 -221.93676 -221.93676 0.16637921 0.32234996 -0.059852814 0.23664049 -221.93676 0 322600 -221.93676 -221.93676 0.049404382 0.080896879 0.025225122 0.042091146 -221.93676 0 322657 -221.93676 -221.93676 -0.00081055868 0.0057241046 -0.0014136243 -0.0067421564 -221.93676 0 Loop time of 6.36971 on 1 procs for 591 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.931076413 -221.936755183 -221.936755183 Force two-norm initial, final = 1.08434 2.02524e-05 Force max component initial, final = 1.03024 1.48832e-05 Final line search alpha, max atom move = 1 1.48832e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2722 | 5.2722 | 5.2722 | 0.0 | 82.77 Neigh | 0.4232 | 0.4232 | 0.4232 | 0.0 | 6.64 Comm | 0.12261 | 0.12261 | 0.12261 | 0.0 | 1.92 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.02 Other | | 0.5504 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322657 -221.823 -221.823 110.24555 -134.65645 -8.6862535 474.07935 -221.823 0 322700 -221.8284 -221.8284 7.4429293 20.583981 -11.447664 13.192471 -221.8284 0 322800 -221.82871 -221.82871 -1.4132666 -1.8560403 -3.8315786 1.4478191 -221.82871 0 322900 -221.82871 -221.82871 0.56988714 2.4854984 0.18305071 -0.95888764 -221.82871 0 323000 -221.82871 -221.82871 0.013389267 -0.039088649 0.039528699 0.039727751 -221.82871 0 323100 -221.82871 -221.82871 -0.0011487713 0.0041197118 -0.0046096779 -0.0029563479 -221.82871 0 323200 -221.82871 -221.82871 -0.00013606624 -0.00017090464 -0.00019087968 -4.6414392e-05 -221.82871 0 323300 -221.82871 -221.82871 -1.4651912e-06 -1.1111458e-05 -6.0194846e-08 6.7760788e-06 -221.82871 0 323400 -221.82871 -221.82871 6.1961978e-07 1.1838847e-06 2.9332372e-08 6.4564231e-07 -221.82871 0 323500 -221.82871 -221.82871 -3.8849094e-09 -1.1228452e-08 -6.6822033e-09 6.2559274e-09 -221.82871 0 323600 -221.82871 -221.82871 -5.4216282e-09 -3.4198425e-09 -1.1120563e-08 -1.7244787e-09 -221.82871 0 Loop time of 9.83902 on 1 procs for 943 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.823002071 -221.828713335 -221.828713335 Force two-norm initial, final = 1.11529 2.60402e-11 Force max component initial, final = 1.04702 2.45662e-11 Final line search alpha, max atom move = 1 2.45662e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3658 | 8.3658 | 8.3658 | 0.0 | 85.03 Neigh | 0.51025 | 0.51025 | 0.51025 | 0.0 | 5.19 Comm | 0.2215 | 0.2215 | 0.2215 | 0.0 | 2.25 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.062972 | 0.062972 | 0.062972 | 0.0 | 0.64 Other | | 0.6782 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 129 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 : 323600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323600 -221.7212 -221.7212 91.271639 -153.80852 -7.7386764 435.36212 -221.7212 0 323700 -221.72615 -221.72615 1.8977205 1.0558902 2.6202218 2.0170494 -221.72615 0 323800 -221.72618 -221.72618 -0.092245929 -0.076673751 -0.044987583 -0.15507645 -221.72618 0 323900 -221.72618 -221.72618 -0.082598752 -0.03568173 -0.10285591 -0.10925862 -221.72618 0 324000 -221.72618 -221.72618 -0.063309111 -0.1548443 0.073189525 -0.10827256 -221.72618 0 324100 -221.72618 -221.72618 0.00056127077 -0.0014691441 0.00082431123 0.0023286452 -221.72618 0 324109 -221.72618 -221.72618 -1.8876595e-05 9.1169886e-05 4.3446147e-05 -0.00019124582 -221.72618 0 Loop time of 5.55874 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 = -221.721198782 -221.726183994 -221.726183994 Force two-norm initial, final = 1.04548 7.26833e-07 Force max component initial, final = 0.961818 4.2245e-07 Final line search alpha, max atom move = 1 4.2245e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5194 | 4.5194 | 4.5194 | 0.0 | 81.30 Neigh | 0.39027 | 0.39027 | 0.39027 | 0.0 | 7.02 Comm | 0.18462 | 0.18462 | 0.18462 | 0.0 | 3.32 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.02 Other | | 0.4632 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 123 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 : 324109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324109 -221.62909 -221.62909 88.44399 -133.14351 -1.2457525 399.72123 -221.62909 0 324200 -221.63315 -221.63315 -5.1708064 -6.5931071 -3.9921512 -4.9271609 -221.63315 0 324300 -221.63322 -221.63322 2.7856265 1.6861354 11.205888 -4.5351437 -221.63322 0 324400 -221.63322 -221.63322 0.85066441 0.13257197 1.2422439 1.1771773 -221.63322 0 324500 -221.63323 -221.63323 0.10977363 0.14039111 0.021295894 0.16763388 -221.63323 0 324600 -221.63323 -221.63323 -0.087365099 -0.18421353 -0.020453835 -0.057427937 -221.63323 0 324700 -221.63323 -221.63323 -0.0018456194 0.00041624322 -0.0024093259 -0.0035437756 -221.63323 0 324800 -221.63323 -221.63323 0.0001028184 -0.001711913 0.001928043 9.2325148e-05 -221.63323 0 324862 -221.63323 -221.63323 0.00010874195 0.00010575234 0.00011437591 0.00010609758 -221.63323 0 Loop time of 7.99064 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.629092482 -221.63322635 -221.63322635 Force two-norm initial, final = 0.95418 6.17961e-07 Force max component initial, final = 0.883356 2.52814e-07 Final line search alpha, max atom move = 1 2.52814e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7434 | 6.7434 | 6.7434 | 0.0 | 84.39 Neigh | 0.55488 | 0.55488 | 0.55488 | 0.0 | 6.94 Comm | 0.24718 | 0.24718 | 0.24718 | 0.0 | 3.09 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0015602 | 0.0015602 | 0.0015602 | 0.0 | 0.02 Other | | 0.4434 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 128 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 : 324862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324862 -221.54947 -221.54947 75.322171 -121.08384 0.64136083 346.40899 -221.54947 0 324900 -221.55236 -221.55236 -36.833824 -30.433329 -14.103335 -65.964807 -221.55236 0 325000 -221.55255 -221.55255 -3.2361506 -2.6429306 2.9591666 -10.024688 -221.55255 0 325100 -221.55256 -221.55256 0.0020822263 0.01324476 0.094318619 -0.1013167 -221.55256 0 325200 -221.55256 -221.55256 -0.029704814 -0.035424744 -0.075828862 0.022139163 -221.55256 0 325300 -221.55256 -221.55256 -0.072538244 -0.061515996 -0.074164724 -0.081934013 -221.55256 0 325400 -221.55256 -221.55256 -1.7093379e-05 -4.7697807e-06 1.6697119e-06 -4.8180068e-05 -221.55256 0 325500 -221.55256 -221.55256 2.7116511e-07 2.0593909e-06 1.9592691e-06 -3.2051646e-06 -221.55256 0 325600 -221.55256 -221.55256 3.3859718e-07 2.9058269e-07 4.3764693e-07 2.8756191e-07 -221.55256 0 325618 -221.55256 -221.55256 -4.9939002e-09 -1.368175e-09 -6.2791269e-09 -7.3343987e-09 -221.55256 0 Loop time of 7.91848 on 1 procs for 756 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.549471771 -221.552556705 -221.552556705 Force two-norm initial, final = 0.831016 7.24607e-11 Force max component initial, final = 0.765751 1.62116e-11 Final line search alpha, max atom move = 1 1.62116e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9073 | 6.9073 | 6.9073 | 0.0 | 87.23 Neigh | 0.29048 | 0.29048 | 0.29048 | 0.0 | 3.67 Comm | 0.23417 | 0.23417 | 0.23417 | 0.0 | 2.96 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.001601 | 0.001601 | 0.001601 | 0.0 | 0.02 Other | | 0.4847 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 325618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325618 -221.48376 -221.48376 73.88802 -90.075607 6.5075476 305.23212 -221.48376 0 325700 -221.48598 -221.48598 -0.47205225 0.01718767 -0.56726611 -0.86607831 -221.48598 0 325800 -221.486 -221.486 0.2170858 0.45417121 0.51179105 -0.31470486 -221.486 0 325900 -221.486 -221.486 -0.38426737 -0.48047049 0.10589563 -0.77822725 -221.486 0 326000 -221.48601 -221.48601 0.013727864 0.0051549127 -0.0006185298 0.036647211 -221.48601 0 326100 -221.48601 -221.48601 0.044237068 0.04736075 0.020318394 0.065032061 -221.48601 0 326200 -221.48601 -221.48601 0.00027048244 0.00043700404 0.0002655216 0.00010892167 -221.48601 0 326300 -221.48601 -221.48601 -6.3088522e-06 -1.3337981e-06 2.686686e-05 -4.4459618e-05 -221.48601 0 326400 -221.48601 -221.48601 -8.3790069e-09 -7.3979004e-09 -1.07124e-08 -7.0267198e-09 -221.48601 0 326469 -221.48601 -221.48601 -1.6368635e-09 6.5160199e-10 -1.9797939e-09 -3.5823986e-09 -221.48601 0 Loop time of 8.74039 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.483756765 -221.486005146 -221.486005146 Force two-norm initial, final = 0.719808 1.60919e-11 Force max component initial, final = 0.674892 7.92055e-12 Final line search alpha, max atom move = 1 7.92055e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4313 | 7.4313 | 7.4313 | 0.0 | 85.02 Neigh | 0.32697 | 0.32697 | 0.32697 | 0.0 | 3.74 Comm | 0.16685 | 0.16685 | 0.16685 | 0.0 | 1.91 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0017369 | 0.0017369 | 0.0017369 | 0.0 | 0.02 Other | | 0.8133 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 77 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326469 -221.4333 -221.4333 50.316233 -81.737432 1.0388659 231.64727 -221.4333 0 326500 -221.43452 -221.43452 2.2911516 13.675549 17.354119 -24.156213 -221.43452 0 326600 -221.4346 -221.4346 -0.17505223 -0.59851947 0.15817313 -0.084810335 -221.4346 0 326700 -221.4346 -221.4346 -1.2570877 -0.31373182 -2.1969283 -1.2606029 -221.4346 0 326800 -221.4346 -221.4346 -0.053727207 -0.15728597 0.024577703 -0.028473359 -221.4346 0 326900 -221.4346 -221.4346 -0.0003221965 -0.0024271858 -0.00033178534 0.0017923817 -221.4346 0 326941 -221.4346 -221.4346 1.7032517e-05 -0.00068089674 0.0010134365 -0.00028144222 -221.4346 0 Loop time of 4.95992 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.433304922 -221.434604011 -221.434604011 Force two-norm initial, final = 0.555082 2.89532e-06 Force max component initial, final = 0.51231 2.2416e-06 Final line search alpha, max atom move = 1 2.2416e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2792 | 4.2792 | 4.2792 | 0.0 | 86.28 Neigh | 0.19206 | 0.19206 | 0.19206 | 0.0 | 3.87 Comm | 0.082608 | 0.082608 | 0.082608 | 0.0 | 1.67 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.02 Other | | 0.4048 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 326941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326941 -221.39916 -221.39916 31.857497 -60.261903 -0.8469537 156.68135 -221.39916 0 327000 -221.39973 -221.39973 -1.9438662 -4.2560426 -3.0730855 1.4975294 -221.39973 0 327100 -221.39975 -221.39975 -1.5644971 -2.4572176 -1.410343 -0.82593072 -221.39975 0 327200 -221.39975 -221.39975 -0.3815808 -0.74226864 0.15091793 -0.55339169 -221.39975 0 327300 -221.39975 -221.39975 -0.24225597 0.046863695 0.23612023 -1.0097518 -221.39975 0 327400 -221.39975 -221.39975 0.17256337 0.48434743 0.068429152 -0.035086474 -221.39975 0 327500 -221.39975 -221.39975 0.061275151 0.00060279436 0.078096942 0.10512572 -221.39975 0 327600 -221.39975 -221.39975 -0.043335958 -0.084576213 -0.0038406161 -0.041591045 -221.39975 0 327700 -221.39975 -221.39975 0.00031632028 0.00032486545 0.0035872972 -0.0029632019 -221.39975 0 327724 -221.39975 -221.39975 -0.00021262114 -0.00018647301 -0.00017692836 -0.00027446205 -221.39975 0 Loop time of 8.02656 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.399155129 -221.399749119 -221.399749119 Force two-norm initial, final = 0.379108 1.12795e-06 Force max component initial, final = 0.346574 6.07078e-07 Final line search alpha, max atom move = 1 6.07078e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0385 | 7.0385 | 7.0385 | 0.0 | 87.69 Neigh | 0.19229 | 0.19229 | 0.19229 | 0.0 | 2.40 Comm | 0.15111 | 0.15111 | 0.15111 | 0.0 | 1.88 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0016987 | 0.0016987 | 0.0016987 | 0.0 | 0.02 Other | | 0.6427 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 58 Dangerous builds = 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 : 327724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327724 -221.38168 -221.38168 33.573301 -9.5436502 5.6253232 104.63823 -221.38168 0 327800 -221.38189 -221.38189 0.40761855 -0.34862167 1.4468625 0.12461484 -221.38189 0 327900 -221.3819 -221.3819 0.38124305 0.52339252 0.49252282 0.12781381 -221.3819 0 328000 -221.3819 -221.3819 0.078314142 0.22606453 0.12231021 -0.11343231 -221.3819 0 328100 -221.3819 -221.3819 -0.09293729 0.0090210379 0.056356359 -0.34418927 -221.3819 0 328200 -221.3819 -221.3819 2.4281263e-05 0.00012444167 0.00025071107 -0.00030230895 -221.3819 0 328213 -221.3819 -221.3819 0.0026600354 0.0027088738 0.001505292 0.0037659405 -221.3819 0 Loop time of 5.03081 on 1 procs for 489 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.381676888 -221.381895317 -221.381895317 Force two-norm initial, final = 0.23677 1.08122e-05 Force max component initial, final = 0.231482 8.3311e-06 Final line search alpha, max atom move = 1 8.3311e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2839 | 4.2839 | 4.2839 | 0.0 | 85.15 Neigh | 0.21289 | 0.21289 | 0.21289 | 0.0 | 4.23 Comm | 0.19598 | 0.19598 | 0.19598 | 0.0 | 3.90 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.00 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.02 Other | | 0.3369 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 46 Dangerous builds = 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 : 328213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328213 -221.38108 -221.38108 14.676881 14.116761 3.7313865 26.182494 -221.38108 0 328300 -221.38112 -221.38112 0.07674345 2.0001101 -1.5589595 -0.21092028 -221.38112 0 328400 -221.38112 -221.38112 -0.23005044 0.10405234 -0.50489491 -0.28930876 -221.38112 0 328500 -221.38112 -221.38112 0.013638394 0.014639984 0.015642627 0.010632571 -221.38112 0 328600 -221.38112 -221.38112 0.00069793893 0.0014478408 0.0011452837 -0.00049930776 -221.38112 0 328700 -221.38112 -221.38112 -2.1098733e-05 -2.470445e-05 -2.5663886e-05 -1.2927862e-05 -221.38112 0 328741 -221.38112 -221.38112 4.3314218e-06 9.0086502e-06 -3.306841e-06 7.2924563e-06 -221.38112 0 Loop time of 5.2919 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 = -221.381082801 -221.381121752 -221.381121752 Force two-norm initial, final = 0.0679734 6.89044e-08 Force max component initial, final = 0.0579271 1.99315e-08 Final line search alpha, max atom move = 1 1.99315e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7292 | 4.7292 | 4.7292 | 0.0 | 89.37 Neigh | 0.13799 | 0.13799 | 0.13799 | 0.0 | 2.61 Comm | 0.12278 | 0.12278 | 0.12278 | 0.0 | 2.32 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.02 Other | | 0.3008 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 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 : 328741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328741 -221.39684 -221.39684 -17.131274 22.46622 -1.2757376 -72.584305 -221.39684 0 328800 -221.39698 -221.39698 -0.46480029 -0.45031196 -1.3165275 0.37243861 -221.39698 0 328900 -221.39698 -221.39698 0.14915225 -0.35730968 0.41557548 0.38919095 -221.39698 0 329000 -221.39698 -221.39698 0.0052884215 0.024432255 -0.021609666 0.013042676 -221.39698 0 329100 -221.39698 -221.39698 0.00079494555 0.00098017118 0.00034054257 0.0010641229 -221.39698 0 329200 -221.39698 -221.39698 -5.9340267e-06 4.0664737e-06 -1.4662388e-05 -7.2061657e-06 -221.39698 0 329300 -221.39698 -221.39698 -4.4074286e-09 -8.7541245e-09 -3.84502e-09 -6.2314121e-10 -221.39698 0 329302 -221.39698 -221.39698 1.8069658e-08 7.1722245e-09 3.1555275e-08 1.5481475e-08 -221.39698 0 Loop time of 5.66798 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.396838122 -221.396979427 -221.396979427 Force two-norm initial, final = 0.172096 8.13751e-11 Force max component initial, final = 0.160594 6.98136e-11 Final line search alpha, max atom move = 1 6.98136e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9414 | 4.9414 | 4.9414 | 0.0 | 87.18 Neigh | 0.14123 | 0.14123 | 0.14123 | 0.0 | 2.49 Comm | 0.11651 | 0.11651 | 0.11651 | 0.0 | 2.06 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.02 Other | | 0.4675 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 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 : 329302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329302 -221.42908 -221.42908 -28.222426 66.079312 -7.2353978 -143.51119 -221.42908 0 329400 -221.4296 -221.4296 1.7168588 5.8274254 2.1819143 -2.8587633 -221.4296 0 329500 -221.4296 -221.4296 -0.45723531 -0.40831823 -0.27125425 -0.69213346 -221.4296 0 329600 -221.4296 -221.4296 0.038332628 0.0082147185 0.072137018 0.034646147 -221.4296 0 329700 -221.4296 -221.4296 -0.0041354185 -0.014382672 -0.016093465 0.018069881 -221.4296 0 329800 -221.4296 -221.4296 -7.3232792e-07 8.1269476e-06 -1.4111495e-05 3.787564e-06 -221.4296 0 329900 -221.4296 -221.4296 -2.6249077e-09 1.8495564e-08 -1.6372267e-08 -9.9980204e-09 -221.4296 0 330000 -221.4296 -221.4296 -6.2412278e-09 -1.7109976e-08 1.783509e-09 -3.3972163e-09 -221.4296 0 330100 -221.4296 -221.4296 -3.6680552e-10 5.4211591e-10 -9.0058471e-11 -1.552474e-09 -221.4296 0 330162 -221.4296 -221.4296 -1.1480832e-09 -1.3243663e-09 -1.9823811e-09 -1.375022e-10 -221.4296 0 Loop time of 8.73102 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.42907712 -221.429604315 -221.429604315 Force two-norm initial, final = 0.356885 7.04544e-12 Force max component initial, final = 0.317503 4.38554e-12 Final line search alpha, max atom move = 1 4.38554e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5372 | 7.5372 | 7.5372 | 0.0 | 86.33 Neigh | 0.25689 | 0.25689 | 0.25689 | 0.0 | 2.94 Comm | 0.19448 | 0.19448 | 0.19448 | 0.0 | 2.23 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.022077 | 0.022077 | 0.022077 | 0.0 | 0.25 Other | | 0.7201 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 330162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330162 -221.47871 -221.47871 -46.980195 84.902623 -9.7492622 -216.09395 -221.47871 0 330200 -221.47984 -221.47984 -2.9673179 -1.1292325 -3.2960447 -4.4766765 -221.47984 0 330300 -221.4799 -221.4799 3.4452547 -0.56491539 5.5236377 5.3770418 -221.4799 0 330400 -221.4799 -221.4799 0.068240885 0.44077061 -0.025319131 -0.21072883 -221.4799 0 330500 -221.4799 -221.4799 0.015990578 0.041452826 -0.015426478 0.021945386 -221.4799 0 330600 -221.4799 -221.4799 -1.9974794e-05 -0.00011248056 -9.2504107e-05 0.00014506028 -221.4799 0 330609 -221.4799 -221.4799 0.0021334101 0.0027712749 0.0013539198 0.0022750357 -221.4799 0 Loop time of 4.63669 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.47870559 -221.47990199 -221.47990199 Force two-norm initial, final = 0.524693 8.48644e-06 Force max component initial, final = 0.478036 6.12885e-06 Final line search alpha, max atom move = 1 6.12885e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0039 | 4.0039 | 4.0039 | 0.0 | 86.35 Neigh | 0.23094 | 0.23094 | 0.23094 | 0.0 | 4.98 Comm | 0.14606 | 0.14606 | 0.14606 | 0.0 | 3.15 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.021253 | 0.021253 | 0.021253 | 0.0 | 0.46 Other | | 0.2344 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330609 -221.54429 -221.54429 -70.296336 81.152344 -6.5525341 -285.48882 -221.54429 0 330700 -221.54634 -221.54634 -1.0327001 -3.1917906 1.3566453 -1.262955 -221.54634 0 330800 -221.54638 -221.54638 0.12103572 0.096330488 0.030473638 0.23630304 -221.54638 0 330900 -221.54638 -221.54638 -0.18377867 -0.30025126 -0.3547058 0.10362106 -221.54638 0 331000 -221.54638 -221.54638 0.036917178 -0.15139566 0.14448689 0.1176603 -221.54638 0 331100 -221.54638 -221.54638 0.0019717928 0.0039064812 -0.00072312379 0.0027320211 -221.54638 0 331120 -221.54638 -221.54638 0.0050453519 0.018992175 -0.0088057653 0.0049496459 -221.54638 0 Loop time of 5.40747 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.544288719 -221.546381217 -221.546381217 Force two-norm initial, final = 0.671091 4.86295e-05 Force max component initial, final = 0.631445 4.19927e-05 Final line search alpha, max atom move = 1 4.19927e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4827 | 4.4827 | 4.4827 | 0.0 | 82.90 Neigh | 0.35984 | 0.35984 | 0.35984 | 0.0 | 6.65 Comm | 0.13407 | 0.13407 | 0.13407 | 0.0 | 2.48 Output | 0.016416 | 0.016416 | 0.016416 | 0.0 | 0.30 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.02 Other | | 0.4135 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 331120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331120 -221.62356 -221.62356 -83.451138 96.834263 -5.8387566 -341.34892 -221.62356 0 331200 -221.62654 -221.62654 -20.671054 2.2707643 -23.307167 -40.976758 -221.62654 0 331300 -221.62661 -221.62661 -1.4078017 -2.4708346 0.73785979 -2.4904304 -221.62661 0 331400 -221.62663 -221.62663 -0.22201852 -0.3349588 -0.5983764 0.26727963 -221.62663 0 331500 -221.62663 -221.62663 -0.089854086 -0.14955848 -0.22928828 0.1092845 -221.62663 0 331600 -221.62663 -221.62663 0.057549746 0.009908394 -0.034703859 0.1974447 -221.62663 0 331700 -221.62663 -221.62663 -0.012429384 -0.14465855 0.056144434 0.051225967 -221.62663 0 331800 -221.62663 -221.62663 -0.007703074 -0.023603661 0.0041034445 -0.003609006 -221.62663 0 331900 -221.62663 -221.62663 -2.498796e-05 1.4341829e-06 -4.610515e-05 -3.0292914e-05 -221.62663 0 331950 -221.62663 -221.62663 -4.0160875e-05 -3.5921291e-05 -4.1882973e-05 -4.267836e-05 -221.62663 0 Loop time of 8.79055 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.62356487 -221.626628051 -221.626628051 Force two-norm initial, final = 0.802368 2.48261e-07 Force max component initial, final = 0.754818 9.43803e-08 Final line search alpha, max atom move = 1 9.43803e-08 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4075 | 7.4075 | 7.4075 | 0.0 | 84.27 Neigh | 0.50577 | 0.50577 | 0.50577 | 0.0 | 5.75 Comm | 0.21434 | 0.21434 | 0.21434 | 0.0 | 2.44 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.022292 | 0.022292 | 0.022292 | 0.0 | 0.25 Other | | 0.6404 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 153 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331950 -221.71477 -221.71477 -94.297735 108.02709 -3.8132853 -387.10701 -221.71477 0 332000 -221.7186 -221.7186 -1.0428184 4.8667352 -5.536946 -2.4582443 -221.7186 0 332100 -221.7188 -221.7188 -0.24997843 -4.5986506 1.395312 2.4534033 -221.7188 0 332200 -221.71881 -221.71881 0.37470756 0.99770882 0.048348011 0.078065854 -221.71881 0 332300 -221.71881 -221.71881 -0.19276407 -0.027826087 -0.67346585 0.12299974 -221.71881 0 332400 -221.71881 -221.71881 0.014110269 0.0025897925 -0.015234479 0.054975492 -221.71881 0 332500 -221.71881 -221.71881 0.0011639192 0.00091704566 0.010827254 -0.0082525424 -221.71881 0 332600 -221.71881 -221.71881 0.00044394977 0.00039998828 4.4808319e-05 0.00088705272 -221.71881 0 332700 -221.71881 -221.71881 9.587586e-05 0.00010575934 0.00010811719 7.375105e-05 -221.71881 0 332728 -221.71881 -221.71881 9.1398463e-08 1.861223e-07 1.8678339e-07 -9.8710302e-08 -221.71881 0 Loop time of 8.0853 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.714773057 -221.718810975 -221.718810975 Force two-norm initial, final = 0.908976 6.43795e-10 Force max component initial, final = 0.855765 4.12819e-10 Final line search alpha, max atom move = 1 4.12819e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9948 | 6.9948 | 6.9948 | 0.0 | 86.51 Neigh | 0.41672 | 0.41672 | 0.41672 | 0.0 | 5.15 Comm | 0.11217 | 0.11217 | 0.11217 | 0.0 | 1.39 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0015152 | 0.0015152 | 0.0015152 | 0.0 | 0.02 Other | | 0.5598 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332728 -221.81534 -221.81534 -95.223237 128.26191 2.5085722 -416.44019 -221.81534 0 332800 -221.82006 -221.82006 3.3233252 4.853032 7.324451 -2.2075074 -221.82006 0 332900 -221.82014 -221.82014 -0.2678719 -0.31064509 2.0010926 -2.4940632 -221.82014 0 333000 -221.82014 -221.82014 0.37869565 -0.10872237 -0.57265877 1.8174681 -221.82014 0 333100 -221.82014 -221.82014 1.4194167 2.0094363 1.0335498 1.2152639 -221.82014 0 333200 -221.82014 -221.82014 -0.021567886 -0.012434193 -0.0012365333 -0.051032932 -221.82014 0 333300 -221.82014 -221.82014 0.0015443714 0.0050676585 0.002427511 -0.0028620553 -221.82014 0 333337 -221.82014 -221.82014 -0.011157122 -0.012795109 -0.0073657808 -0.013310476 -221.82014 0 Loop time of 6.21403 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.815338154 -221.820139402 -221.820139402 Force two-norm initial, final = 0.985352 4.43454e-05 Force max component initial, final = 0.920327 2.94199e-05 Final line search alpha, max atom move = 1 2.94199e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4201 | 5.4201 | 5.4201 | 0.0 | 87.22 Neigh | 0.24365 | 0.24365 | 0.24365 | 0.0 | 3.92 Comm | 0.078804 | 0.078804 | 0.078804 | 0.0 | 1.27 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.021569 | 0.021569 | 0.021569 | 0.0 | 0.35 Other | | 0.4497 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 56 Dangerous builds = 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 : 333337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333337 -221.92194 -221.92194 -99.688214 124.31134 7.9958251 -431.3718 -221.92194 0 333400 -221.92708 -221.92708 11.299088 -2.0948292 17.689653 18.302441 -221.92708 0 333500 -221.92723 -221.92723 -0.037310415 4.4511816 1.6986889 -6.2618017 -221.92723 0 333600 -221.92723 -221.92723 -0.36140626 0.07073546 0.079209391 -1.2341636 -221.92723 0 333700 -221.92723 -221.92723 0.00017130307 0.0027471634 -0.0023476023 0.00011434808 -221.92723 0 333800 -221.92723 -221.92723 0.00185171 0.0060343793 0.0054881225 -0.0059673717 -221.92723 0 333900 -221.92723 -221.92723 1.1174767e-06 1.1801883e-06 3.5257947e-07 1.8196625e-06 -221.92723 0 333986 -221.92723 -221.92723 -1.612645e-07 1.5464644e-06 -2.3223853e-06 2.9212742e-07 -221.92723 0 Loop time of 6.78218 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.921939414 -221.927232673 -221.927232673 Force two-norm initial, final = 1.01581 6.20778e-09 Force max component initial, final = 0.953029 5.12961e-09 Final line search alpha, max atom move = 1 5.12961e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8138 | 5.8138 | 5.8138 | 0.0 | 85.72 Neigh | 0.29478 | 0.29478 | 0.29478 | 0.0 | 4.35 Comm | 0.11099 | 0.11099 | 0.11099 | 0.0 | 1.64 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 0.02 Other | | 0.5611 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 333986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333986 -222.02868 -222.02868 -104.8715 98.195732 13.951837 -426.76207 -222.02868 0 334000 -222.033 -222.033 -139.13227 -138.945 -91.703298 -186.74852 -222.033 0 334100 -222.03392 -222.03392 -4.6191173 -8.4548276 -4.5304318 -0.87209251 -222.03392 0 334200 -222.03399 -222.03399 0.26424982 0.49064909 0.11812724 0.18397313 -222.03399 0 334300 -222.03399 -222.03399 -0.3980464 -0.32935869 -0.094223987 -0.77055651 -222.03399 0 334400 -222.03399 -222.03399 -0.044987548 -0.032762587 0.022631176 -0.12483123 -222.03399 0 334500 -222.03399 -222.03399 -0.023957727 -0.023408915 -0.020628802 -0.027835462 -222.03399 0 334600 -222.03399 -222.03399 -0.036188977 0.010706772 -0.083625412 -0.035648292 -222.03399 0 334666 -222.03399 -222.03399 -0.00054713977 -0.00034208741 -0.00084723432 -0.00045209758 -222.03399 0 Loop time of 7.35066 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 = -222.028679836 -222.033990886 -222.033990886 Force two-norm initial, final = 0.992192 5.64043e-06 Force max component initial, final = 0.942547 1.87072e-06 Final line search alpha, max atom move = 1 1.87072e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0752 | 6.0752 | 6.0752 | 0.0 | 82.65 Neigh | 0.65827 | 0.65827 | 0.65827 | 0.0 | 8.96 Comm | 0.13207 | 0.13207 | 0.13207 | 0.0 | 1.80 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.02 Other | | 0.4834 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 334666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334666 -222.12854 -222.12854 -96.459989 78.223836 25.718842 -393.32265 -222.12854 0 334700 -222.13284 -222.13284 4.8683481 5.5394705 5.5994078 3.466166 -222.13284 0 334800 -222.13315 -222.13315 0.16310745 -1.0678272 0.9288123 0.62833724 -222.13315 0 334900 -222.13317 -222.13317 -0.5205811 0.14382863 -0.92560916 -0.77996277 -222.13317 0 335000 -222.13317 -222.13317 0.31685189 0.7078902 0.088284617 0.15438084 -222.13317 0 335100 -222.13317 -222.13317 -0.11175273 -0.03547618 -0.30779805 0.0080160388 -222.13317 0 335200 -222.13317 -222.13317 -0.00026577344 0.00057152583 -0.00082360866 -0.0005452375 -222.13317 0 335300 -222.13317 -222.13317 -0.00028589734 -0.00032837499 -0.00020267898 -0.00032663805 -222.13317 0 335332 -222.13317 -222.13317 -4.6676405e-07 -2.0830119e-07 -5.8872492e-07 -6.0326605e-07 -222.13317 0 Loop time of 7.05275 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.128544508 -222.133169142 -222.133169142 Force two-norm initial, final = 0.910593 4.02214e-09 Force max component initial, final = 0.868417 1.33217e-09 Final line search alpha, max atom move = 1 1.33217e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9668 | 5.9668 | 5.9668 | 0.0 | 84.60 Neigh | 0.48529 | 0.48529 | 0.48529 | 0.0 | 6.88 Comm | 0.12938 | 0.12938 | 0.12938 | 0.0 | 1.83 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0014067 | 0.0014067 | 0.0014067 | 0.0 | 0.02 Other | | 0.4697 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 335332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335332 -222.2139 -222.2139 -95.128831 28.554655 39.553618 -353.49477 -222.2139 0 335400 -222.21739 -222.21739 -16.840205 -47.458318 12.950047 -16.012343 -222.21739 0 335500 -222.21749 -222.21749 -2.7736055 -2.7638201 -3.1956263 -2.36137 -222.21749 0 335600 -222.21749 -222.21749 -0.022960327 -0.25027682 0.13202425 0.049371598 -222.21749 0 335700 -222.21749 -222.21749 -0.028460075 -0.13670324 0.10990324 -0.058580229 -222.21749 0 335777 -222.21749 -222.21749 0.0046164371 -0.022487733 0.020869346 0.015467698 -222.21749 0 Loop time of 4.80342 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.213900499 -222.217492074 -222.217492074 Force two-norm initial, final = 0.807585 8.24858e-05 Force max component initial, final = 0.780262 4.96176e-05 Final line search alpha, max atom move = 1 4.96176e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9672 | 3.9672 | 3.9672 | 0.0 | 82.59 Neigh | 0.41024 | 0.41024 | 0.41024 | 0.0 | 8.54 Comm | 0.17383 | 0.17383 | 0.17383 | 0.0 | 3.62 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.02 Other | | 0.251 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 335777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335777 -222.27817 -222.27817 -74.457518 -11.303052 56.208018 -268.27752 -222.27817 0 335800 -222.27991 -222.27991 -8.5565916 -7.3161759 3.5134913 -21.86709 -222.27991 0 335900 -222.2802 -222.2802 -13.845696 -8.3920113 -18.085967 -15.059109 -222.2802 0 336000 -222.28025 -222.28025 3.4840114 2.0260783 3.8710512 4.5549047 -222.28025 0 336100 -222.28025 -222.28025 -0.13620267 -1.3693663 -0.60836197 1.5691202 -222.28025 0 336200 -222.28026 -222.28026 -0.10755846 -0.17227962 -0.0061353473 -0.14426042 -222.28026 0 336300 -222.28026 -222.28026 -0.083899246 -0.16652773 0.21803535 -0.30320536 -222.28026 0 336400 -222.28026 -222.28026 0.098221914 -0.078217696 0.17136128 0.20152216 -222.28026 0 336500 -222.28026 -222.28026 -0.001943308 -0.026059048 0.020756953 -0.00052782916 -222.28026 0 336600 -222.28026 -222.28026 -0.034290642 0.041352002 -0.079681135 -0.064542792 -222.28026 0 336700 -222.28026 -222.28026 0.0047209809 0.0075847284 0.0070280191 -0.00044980468 -222.28026 0 336800 -222.28026 -222.28026 0.002833667 0.0033482043 0.0026926269 0.0024601698 -222.28026 0 336813 -222.28026 -222.28026 -0.00087078519 -0.0008465905 -0.00073540963 -0.0010303554 -222.28026 0 Loop time of 11.4771 on 1 procs for 1036 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.278167693 -222.280256685 -222.280256685 Force two-norm initial, final = 0.620331 3.90157e-06 Force max component initial, final = 0.592009 2.27394e-06 Final line search alpha, max atom move = 1 2.27394e-06 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2261 | 9.2261 | 9.2261 | 0.0 | 80.39 Neigh | 1.2932 | 1.2932 | 1.2932 | 0.0 | 11.27 Comm | 0.27127 | 0.27127 | 0.27127 | 0.0 | 2.36 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.0022402 | 0.0022402 | 0.0022402 | 0.0 | 0.02 Other | | 0.6839 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 304 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336813 -222.31635 -222.31635 -36.413102 -41.295192 74.615904 -142.56002 -222.31635 0 336900 -222.317 -222.317 1.9925843 -2.4056721 2.9466684 5.4367565 -222.317 0 337000 -222.31702 -222.31702 -0.48764784 -0.26795198 -0.96545488 -0.22953667 -222.31702 0 337100 -222.31702 -222.31702 0.22108698 0.066998221 0.12087494 0.47538778 -222.31702 0 337200 -222.31702 -222.31702 -0.0084861176 -0.081615382 -0.12426044 0.18041747 -222.31702 0 337300 -222.31702 -222.31702 -0.038088534 -0.054045757 -0.036634028 -0.023585815 -222.31702 0 337400 -222.31702 -222.31702 -0.015931019 -0.012430549 -0.028025791 -0.0073367178 -222.31702 0 337500 -222.31702 -222.31702 -0.0068765411 -0.015167201 -0.0088132788 0.0033508565 -222.31702 0 337600 -222.31702 -222.31702 1.1577142e-07 4.0128788e-09 -2.6328168e-07 6.0658306e-07 -222.31702 0 337619 -222.31702 -222.31702 -1.2239875e-05 -1.5231663e-05 -9.3748733e-06 -1.2113088e-05 -222.31702 0 Loop time of 8.31539 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 = -222.316354833 -222.317017854 -222.317017854 Force two-norm initial, final = 0.374773 4.77169e-08 Force max component initial, final = 0.314526 3.36035e-08 Final line search alpha, max atom move = 1 3.36035e-08 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4376 | 7.4376 | 7.4376 | 0.0 | 89.44 Neigh | 0.25182 | 0.25182 | 0.25182 | 0.0 | 3.03 Comm | 0.16553 | 0.16553 | 0.16553 | 0.0 | 1.99 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.021979 | 0.021979 | 0.021979 | 0.0 | 0.26 Other | | 0.4381 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 337619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337619 -222.32462 -222.32462 -28.860519 -120.42013 85.588203 -51.749631 -222.32462 0 337700 -222.32473 -222.32473 0.43489693 -1.1067812 3.00921 -0.59773797 -222.32473 0 337800 -222.32473 -222.32473 0.47126866 0.93367225 0.2108378 0.26929593 -222.32473 0 337900 -222.32473 -222.32473 0.0051708971 -0.24051073 -0.0070652842 0.2630887 -222.32473 0 338000 -222.32473 -222.32473 0.0067352546 -0.0056532312 0.010980044 0.014878951 -222.32473 0 338100 -222.32473 -222.32473 0.014468078 0.039368037 -0.00055154114 0.0045877396 -222.32473 0 338200 -222.32473 -222.32473 -0.00034512445 -2.8652982e-05 -0.00027843901 -0.00072828138 -222.32473 0 338300 -222.32473 -222.32473 -3.2143868e-06 7.2212976e-06 -2.7236123e-05 1.0371665e-05 -222.32473 0 338400 -222.32473 -222.32473 -1.2567504e-08 2.8349278e-07 -2.841519e-07 -3.7043394e-08 -222.32473 0 338500 -222.32473 -222.32473 -7.7600097e-09 -1.2064397e-08 -2.4536042e-09 -8.7620282e-09 -222.32473 0 338534 -222.32473 -222.32473 -2.1304015e-10 -7.9566151e-10 5.2404089e-10 -3.6749984e-10 -222.32473 0 Loop time of 9.18522 on 1 procs for 915 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.324622326 -222.324729656 -222.324729656 Force two-norm initial, final = 0.346156 3.79329e-12 Force max component initial, final = 0.265654 1.75549e-12 Final line search alpha, max atom move = 1 1.75549e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2192 | 8.2192 | 8.2192 | 0.0 | 89.48 Neigh | 0.11402 | 0.11402 | 0.11402 | 0.0 | 1.24 Comm | 0.20782 | 0.20782 | 0.20782 | 0.0 | 2.26 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0019891 | 0.0019891 | 0.0019891 | 0.0 | 0.02 Other | | 0.6418 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 338534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338534 -222.30567 -222.30567 -9.6077318 -165.85211 84.030948 52.997962 -222.30567 0 338600 -222.3059 -222.3059 0.97965125 3.1617959 1.2717997 -1.4946419 -222.3059 0 338700 -222.3059 -222.3059 0.28051066 2.0217402 1.1430997 -2.3233079 -222.3059 0 338800 -222.3059 -222.3059 -0.30970744 0.016039596 0.12636809 -1.07153 -222.3059 0 338900 -222.3059 -222.3059 0.0088046902 -0.011550522 0.0085375858 0.029427006 -222.3059 0 339000 -222.3059 -222.3059 0.165498 0.13004461 0.14684314 0.21960623 -222.3059 0 339012 -222.3059 -222.3059 0.014376488 0.01985968 0.017772776 0.0054970066 -222.3059 0 Loop time of 4.85819 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 = -222.305665765 -222.305902887 -222.305902887 Force two-norm initial, final = 0.428461 6.74346e-05 Force max component initial, final = 0.365854 4.38204e-05 Final line search alpha, max atom move = 1 4.38204e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1956 | 4.1956 | 4.1956 | 0.0 | 86.36 Neigh | 0.16486 | 0.16486 | 0.16486 | 0.0 | 3.39 Comm | 0.11805 | 0.11805 | 0.11805 | 0.0 | 2.43 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.02 Other | | 0.3786 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 339012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339012 -222.26489 -222.26489 39.628334 -151.99528 102.9042 167.97608 -222.26489 0 339100 -222.26582 -222.26582 -20.39393 -15.05682 -25.739184 -20.385787 -222.26582 0 339200 -222.26584 -222.26584 0.16438547 -0.46512196 -0.0036032912 0.96188167 -222.26584 0 339300 -222.26584 -222.26584 -0.28012752 -0.26444458 -0.45979049 -0.11614748 -222.26584 0 339400 -222.26584 -222.26584 0.01255737 -0.008522411 0.031383471 0.014811048 -222.26584 0 339500 -222.26584 -222.26584 -0.034655362 -0.062382081 -0.0087779839 -0.032806021 -222.26584 0 339600 -222.26584 -222.26584 0.0076004592 -0.039330791 0.041164808 0.02096736 -222.26584 0 339700 -222.26584 -222.26584 0.0020456978 6.1904529e-05 0.0018747682 0.0042004206 -222.26584 0 339800 -222.26584 -222.26584 2.8841622e-05 0.00012905547 -5.3122592e-05 1.0591988e-05 -222.26584 0 339900 -222.26584 -222.26584 7.0012506e-09 2.4757931e-08 9.7843149e-08 -1.0159733e-07 -222.26584 0 339996 -222.26584 -222.26584 2.782271e-11 2.1914663e-10 2.3622317e-09 -2.4979102e-09 -222.26584 0 Loop time of 10.0354 on 1 procs for 984 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.264891184 -222.265840558 -222.265840558 Force two-norm initial, final = 0.55629 1.30582e-11 Force max component initial, final = 0.370538 5.50971e-12 Final line search alpha, max atom move = 1 5.50971e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5885 | 8.5885 | 8.5885 | 0.0 | 85.58 Neigh | 0.38154 | 0.38154 | 0.38154 | 0.0 | 3.80 Comm | 0.31836 | 0.31836 | 0.31836 | 0.0 | 3.17 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.018375 | 0.018375 | 0.018375 | 0.0 | 0.18 Other | | 0.7282 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 82 Dangerous builds = 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 : 339996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339996 -222.21696 -222.21696 48.961448 1.7375466 -50.711891 195.85869 -222.21696 0 340000 -222.2176 -222.2176 -179.91076 -260.34518 -122.03863 -157.34847 -222.2176 0 340100 -222.21806 -222.21806 0.81122652 7.2962658 -5.5831343 0.72054803 -222.21806 0 340200 -222.21807 -222.21807 -0.13505125 -0.083589481 -0.54227509 0.22071081 -222.21807 0 340300 -222.21807 -222.21807 0.053670461 0.5387261 -0.47339573 0.095681008 -222.21807 0 340400 -222.21807 -222.21807 0.27637912 0.26733376 0.13421107 0.42759255 -222.21807 0 340500 -222.21807 -222.21807 -0.023720149 0.010275128 -0.096248342 0.014812767 -222.21807 0 340600 -222.21807 -222.21807 -0.018039524 -0.026567186 -0.021971242 -0.0055801444 -222.21807 0 340700 -222.21807 -222.21807 -0.043254589 0.083039931 -0.25932756 0.046523861 -222.21807 0 340800 -222.21807 -222.21807 -0.00089575779 0.0018022685 0.0020068558 -0.0064963977 -222.21807 0 340900 -222.21807 -222.21807 -1.2106499e-05 -1.1043698e-05 -5.3036304e-07 -2.4745437e-05 -222.21807 0 341000 -222.21807 -222.21807 8.6576375e-10 2.172152e-09 -1.1726427e-09 1.597782e-09 -222.21807 0 341060 -222.21807 -222.21807 2.8462212e-10 -5.092372e-11 -2.3276039e-09 3.232394e-09 -222.21807 0 Loop time of 10.9082 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.216959481 -222.218068245 -222.218068245 Force two-norm initial, final = 0.45851 2.09634e-11 Force max component initial, final = 0.432102 7.13064e-12 Final line search alpha, max atom move = 1 7.13064e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5084 | 9.5084 | 9.5084 | 0.0 | 87.17 Neigh | 0.3701 | 0.3701 | 0.3701 | 0.0 | 3.39 Comm | 0.32322 | 0.32322 | 0.32322 | 0.0 | 2.96 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.0022168 | 0.0022168 | 0.0022168 | 0.0 | 0.02 Other | | 0.7039 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 94 Dangerous builds = 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 : 341060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341060 -222.15429 -222.15429 76.56466 -151.37986 98.622369 282.45147 -222.15429 0 341100 -222.15632 -222.15632 -3.2862934 6.982056 -11.282111 -5.5588247 -222.15632 0 341200 -222.15644 -222.15644 -0.22080545 0.27271878 0.15330141 -1.0884365 -222.15644 0 341300 -222.15644 -222.15644 -1.0511157 -0.40044174 -1.129248 -1.6236573 -222.15644 0 341400 -222.15644 -222.15644 -0.0080580341 -0.013396229 -0.032040103 0.02126223 -222.15644 0 341500 -222.15644 -222.15644 -0.00021949704 -0.002337356 -0.00014776288 0.0018266278 -222.15644 0 341600 -222.15644 -222.15644 6.0708882e-07 1.019909e-06 3.951949e-07 4.0616252e-07 -222.15644 0 341700 -222.15644 -222.15644 -1.1292492e-08 -9.728168e-09 -1.1713046e-08 -1.2436262e-08 -222.15644 0 341791 -222.15644 -222.15644 -5.3911659e-09 -9.8884427e-09 -1.9367684e-09 -4.3482865e-09 -222.15644 0 Loop time of 7.572 on 1 procs for 731 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.154288101 -222.156444061 -222.156444061 Force two-norm initial, final = 0.753354 2.48082e-11 Force max component initial, final = 0.623221 2.18289e-11 Final line search alpha, max atom move = 1 2.18289e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6717 | 6.6717 | 6.6717 | 0.0 | 88.11 Neigh | 0.36541 | 0.36541 | 0.36541 | 0.0 | 4.83 Comm | 0.17014 | 0.17014 | 0.17014 | 0.0 | 2.25 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0015252 | 0.0015252 | 0.0015252 | 0.0 | 0.02 Other | | 0.363 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341791 -222.08713 -222.08713 69.199605 -160.77465 83.218477 285.15499 -222.08713 0 341800 -222.0889 -222.0889 36.644715 -86.610375 59.908989 136.63553 -222.0889 0 341900 -222.0894 -222.0894 -4.7441859 -3.6357028 -7.5600662 -3.0367887 -222.0894 0 342000 -222.08943 -222.08943 0.19839462 1.2091213 0.28421785 -0.89815534 -222.08943 0 342100 -222.08943 -222.08943 0.27415213 0.38738168 0.84742801 -0.41235331 -222.08943 0 342200 -222.08943 -222.08943 0.28024437 0.33079557 0.088717159 0.42122039 -222.08943 0 342300 -222.08943 -222.08943 0.042806828 0.12316796 0.01666247 -0.011409949 -222.08943 0 342400 -222.08943 -222.08943 0.0013101022 0.0011384412 -0.0015024449 0.0042943102 -222.08943 0 342500 -222.08943 -222.08943 -2.0377281e-06 0.00019641952 0.00015297196 -0.00035550467 -222.08943 0 342600 -222.08943 -222.08943 -5.9211954e-09 3.6180677e-08 -5.5142915e-08 1.1986525e-09 -222.08943 0 342700 -222.08943 -222.08943 8.4670615e-09 4.8269814e-08 -5.5951378e-09 -1.7273492e-08 -222.08943 0 342735 -222.08943 -222.08943 3.7440481e-09 5.2224723e-09 5.2317439e-09 7.7792817e-10 -222.08943 0 Loop time of 10.0683 on 1 procs for 944 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 = -222.087132651 -222.089427158 -222.089427158 Force two-norm initial, final = 0.760504 1.65384e-11 Force max component initial, final = 0.629311 1.15464e-11 Final line search alpha, max atom move = 1 1.15464e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5302 | 8.5302 | 8.5302 | 0.0 | 84.72 Neigh | 0.56669 | 0.56669 | 0.56669 | 0.0 | 5.63 Comm | 0.28437 | 0.28437 | 0.28437 | 0.0 | 2.82 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 0.02 Other | | 0.6846 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 150 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 : 342735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342735 -222.02104 -222.02104 69.177445 -149.95075 75.047163 282.43592 -222.02104 0 342800 -222.02317 -222.02317 -2.4383371 21.87286 -16.417829 -12.770042 -222.02317 0 342900 -222.02324 -222.02324 -1.8868117 -1.9291779 -2.3430284 -1.3882288 -222.02324 0 343000 -222.02324 -222.02324 0.24435225 0.29643978 0.41416903 0.022447949 -222.02324 0 343100 -222.02324 -222.02324 -0.03259048 -0.05511388 -0.015085705 -0.027571854 -222.02324 0 343200 -222.02324 -222.02324 0.0010883892 0.0014935992 0.001319542 0.00045202652 -222.02324 0 343300 -222.02324 -222.02324 -1.8583337e-06 -2.8076986e-05 1.8738855e-05 3.7631302e-06 -222.02324 0 343335 -222.02324 -222.02324 -2.394687e-05 -1.6174133e-05 -3.5049482e-07 -5.5315983e-05 -222.02324 0 Loop time of 6.45192 on 1 procs for 600 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.021039185 -222.023237086 -222.023237086 Force two-norm initial, final = 0.739973 1.27433e-07 Force max component initial, final = 0.623426 1.22087e-07 Final line search alpha, max atom move = 1 1.22087e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2357 | 5.2357 | 5.2357 | 0.0 | 81.15 Neigh | 0.54817 | 0.54817 | 0.54817 | 0.0 | 8.50 Comm | 0.14774 | 0.14774 | 0.14774 | 0.0 | 2.29 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.02171 | 0.02171 | 0.02171 | 0.0 | 0.34 Other | | 0.4984 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 343335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343335 -221.96118 -221.96118 63.538136 -130.95503 64.144188 257.42525 -221.96118 0 343400 -221.96292 -221.96292 1.9814953 2.792088 0.17079774 2.9816001 -221.96292 0 343500 -221.96298 -221.96298 -0.14571658 0.70456651 0.73317111 -1.8748874 -221.96298 0 343600 -221.96298 -221.96298 0.048577375 -0.052433766 0.24911099 -0.050945093 -221.96298 0 343700 -221.96298 -221.96298 0.019001136 0.035073636 0.0091357924 0.01279398 -221.96298 0 343800 -221.96298 -221.96298 -0.00018736185 -0.00024665909 -0.00016782042 -0.00014760604 -221.96298 0 343900 -221.96298 -221.96298 -1.5362533e-06 6.084431e-06 3.4655111e-06 -1.4158702e-05 -221.96298 0 343909 -221.96298 -221.96298 4.1781617e-05 3.5021195e-05 4.2561465e-05 4.7762192e-05 -221.96298 0 Loop time of 6.03726 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.961180231 -221.9629766 -221.9629766 Force two-norm initial, final = 0.666757 1.67118e-07 Force max component initial, final = 0.568327 1.05437e-07 Final line search alpha, max atom move = 1 1.05437e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0529 | 5.0529 | 5.0529 | 0.0 | 83.69 Neigh | 0.25011 | 0.25011 | 0.25011 | 0.0 | 4.14 Comm | 0.1893 | 0.1893 | 0.1893 | 0.0 | 3.14 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.017552 | 0.017552 | 0.017552 | 0.0 | 0.29 Other | | 0.5272 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 343909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343909 -221.91113 -221.91113 53.700973 -106.09456 51.513156 215.68432 -221.91113 0 344000 -221.91236 -221.91236 2.1792964 2.9605861 1.6420483 1.935255 -221.91236 0 344100 -221.91237 -221.91237 -0.63922922 -0.32263461 -1.4013594 -0.19369363 -221.91237 0 344200 -221.91237 -221.91237 0.024981371 0.064406298 -0.04704618 0.057583995 -221.91237 0 344300 -221.91237 -221.91237 -0.074609894 -0.12156483 0.01791781 -0.12018266 -221.91237 0 344400 -221.91237 -221.91237 1.1304133e-05 -0.00013428391 -4.0304663e-05 0.00020850098 -221.91237 0 344500 -221.91237 -221.91237 9.4197553e-08 1.2152902e-06 -1.9666152e-06 1.0339176e-06 -221.91237 0 344600 -221.91237 -221.91237 -1.5601601e-08 -1.8037167e-08 -1.064972e-08 -1.8117917e-08 -221.91237 0 344689 -221.91237 -221.91237 8.2216124e-09 8.9471042e-09 1.112886e-08 4.588873e-09 -221.91237 0 Loop time of 7.96446 on 1 procs for 780 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.911125156 -221.912374319 -221.912374319 Force two-norm initial, final = 0.554142 3.53303e-11 Force max component initial, final = 0.476259 2.45758e-11 Final line search alpha, max atom move = 1 2.45758e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9608 | 6.9608 | 6.9608 | 0.0 | 87.40 Neigh | 0.23353 | 0.23353 | 0.23353 | 0.0 | 2.93 Comm | 0.19978 | 0.19978 | 0.19978 | 0.0 | 2.51 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.02207 | 0.02207 | 0.02207 | 0.0 | 0.28 Other | | 0.548 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 60 Dangerous builds = 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 : 344689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344689 -221.87328 -221.87328 40.960054 -77.356063 37.913603 162.32262 -221.87328 0 344700 -221.87384 -221.87384 6.4224925 11.887078 -1.7595754 9.1399747 -221.87384 0 344800 -221.87398 -221.87398 0.30046108 4.0120609 1.1654225 -4.2761001 -221.87398 0 344900 -221.87399 -221.87399 0.65521739 0.91426686 0.69087488 0.36051043 -221.87399 0 345000 -221.87399 -221.87399 0.32886817 0.34808922 0.71412409 -0.075608802 -221.87399 0 345100 -221.87399 -221.87399 0.04755724 0.15399378 -0.0034346163 -0.0078874457 -221.87399 0 345200 -221.87399 -221.87399 0.0098092967 0.010869723 0.010220303 0.0083378647 -221.87399 0 345300 -221.87399 -221.87399 0.0026031328 0.0030118493 0.0022873178 0.0025102313 -221.87399 0 345400 -221.87399 -221.87399 4.75034e-05 4.003827e-05 3.0377944e-05 7.2093985e-05 -221.87399 0 345500 -221.87399 -221.87399 1.5317184e-07 -7.4228027e-08 7.9390846e-09 5.2580447e-07 -221.87399 0 345600 -221.87399 -221.87399 -7.6760519e-10 5.3734491e-10 -1.8909522e-09 -9.4920833e-10 -221.87399 0 345644 -221.87399 -221.87399 -2.5725826e-10 1.2983028e-10 -1.3337217e-09 4.3211661e-10 -221.87399 0 Loop time of 9.9777 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.873281289 -221.873987432 -221.873987432 Force two-norm initial, final = 0.414354 8.39198e-12 Force max component initial, final = 0.358484 2.94567e-12 Final line search alpha, max atom move = 1 2.94567e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4323 | 8.4323 | 8.4323 | 0.0 | 84.51 Neigh | 0.4905 | 0.4905 | 0.4905 | 0.0 | 4.92 Comm | 0.27466 | 0.27466 | 0.27466 | 0.0 | 2.75 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0020988 | 0.0020988 | 0.0020988 | 0.0 | 0.02 Other | | 0.7778 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 345644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345644 -221.84982 -221.84982 39.267251 -32.259116 28.492814 121.56806 -221.84982 0 345700 -221.85014 -221.85014 0.44506937 1.7314721 -6.8413221 6.4450581 -221.85014 0 345800 -221.85015 -221.85015 0.92522226 -0.93189977 1.6177807 2.0897858 -221.85015 0 345900 -221.85016 -221.85016 -0.66128192 -1.7789214 -0.41815821 0.21323386 -221.85016 0 346000 -221.85016 -221.85016 2.0128604 1.6962202 3.6850811 0.65727985 -221.85016 0 346100 -221.85016 -221.85016 0.1227722 0.066537122 -0.027352966 0.32913243 -221.85016 0 346200 -221.85016 -221.85016 -0.01297404 -0.060423333 0.03289316 -0.011391947 -221.85016 0 346300 -221.85016 -221.85016 -0.003218275 0.017125401 -0.029566449 0.0027862238 -221.85016 0 346389 -221.85016 -221.85016 -0.0019532333 -0.0029448025 -0.00020011646 -0.0027147811 -221.85016 0 Loop time of 7.63393 on 1 procs for 745 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.849823714 -221.850159415 -221.850159415 Force two-norm initial, final = 0.29006 1.76471e-05 Force max component initial, final = 0.268511 6.50525e-06 Final line search alpha, max atom move = 1 6.50525e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7591 | 6.7591 | 6.7591 | 0.0 | 88.54 Neigh | 0.18791 | 0.18791 | 0.18791 | 0.0 | 2.46 Comm | 0.27564 | 0.27564 | 0.27564 | 0.0 | 3.61 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.02 Other | | 0.4094 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346389 -221.84188 -221.84188 22.585833 -1.2431115 13.591098 55.409513 -221.84188 0 346400 -221.84193 -221.84193 1.0974395 2.5603524 -1.5290728 2.261039 -221.84193 0 346500 -221.84196 -221.84196 0.23595604 0.87267569 -0.29143275 0.12662516 -221.84196 0 346600 -221.84196 -221.84196 0.087303338 -0.66420463 0.60915004 0.3169646 -221.84196 0 346700 -221.84196 -221.84196 0.062618798 0.13892487 0.18066275 -0.13173123 -221.84196 0 346800 -221.84196 -221.84196 -0.24024883 -0.49839459 -0.3427153 0.1203634 -221.84196 0 346900 -221.84196 -221.84196 0.0003356909 0.00013458467 0.0015140812 -0.00064159314 -221.84196 0 346984 -221.84196 -221.84196 0.00039319741 0.00022023524 0.00063338645 0.00032597055 -221.84196 0 Loop time of 5.97124 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.841876015 -221.84196026 -221.84196026 Force two-norm initial, final = 0.12842 1.80125e-06 Force max component initial, final = 0.122398 1.3992e-06 Final line search alpha, max atom move = 1 1.3992e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2941 | 5.2941 | 5.2941 | 0.0 | 88.66 Neigh | 0.098181 | 0.098181 | 0.098181 | 0.0 | 1.64 Comm | 0.15406 | 0.15406 | 0.15406 | 0.0 | 2.58 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.02 Other | | 0.4235 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 346984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346984 -221.85019 -221.85019 -8.7611746 13.489408 -7.6206972 -32.152235 -221.85019 0 347000 -221.85022 -221.85022 3.4006776 -5.1305315 13.573331 1.7592337 -221.85022 0 347100 -221.85023 -221.85023 -0.059186381 -0.12087853 0.10856058 -0.16524119 -221.85023 0 347200 -221.85023 -221.85023 -0.32252998 0.19469702 -0.3819827 -0.78030426 -221.85023 0 347300 -221.85023 -221.85023 -0.056182058 -0.036473969 -0.082091456 -0.049980749 -221.85023 0 347400 -221.85023 -221.85023 0.0098646302 -0.0096779528 0.034787912 0.0044839313 -221.85023 0 347500 -221.85023 -221.85023 7.7246848e-05 0.00022737864 -0.00011068526 0.00011504716 -221.85023 0 347600 -221.85023 -221.85023 1.1033499e-05 1.1653586e-05 2.0856393e-05 5.9051821e-07 -221.85023 0 347675 -221.85023 -221.85023 -1.3499458e-05 -4.2035084e-06 -2.0562214e-05 -1.5732652e-05 -221.85023 0 Loop time of 6.92926 on 1 procs for 691 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.850193459 -221.850228958 -221.850228958 Force two-norm initial, final = 0.0809444 5.80499e-08 Force max component initial, final = 0.0710277 4.54234e-08 Final line search alpha, max atom move = 1 4.54234e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0634 | 6.0634 | 6.0634 | 0.0 | 87.50 Neigh | 0.11613 | 0.11613 | 0.11613 | 0.0 | 1.68 Comm | 0.17825 | 0.17825 | 0.17825 | 0.0 | 2.57 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 0.02 Other | | 0.5697 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 22 Dangerous builds = 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 : 347675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347675 -221.87315 -221.87315 -24.103134 44.050552 -21.687596 -94.672359 -221.87315 0 347700 -221.87337 -221.87337 1.7815797 1.0000533 2.6137153 1.7309705 -221.87337 0 347800 -221.8734 -221.8734 1.8112091 2.4084155 3.6725581 -0.6473463 -221.8734 0 347900 -221.8734 -221.8734 -0.0022205702 0.011807056 0.053590189 -0.072058957 -221.8734 0 348000 -221.8734 -221.8734 -0.0017525629 -0.0026691304 0.0016036776 -0.0041922358 -221.8734 0 348100 -221.8734 -221.8734 2.0628508e-05 2.2215163e-05 5.4871483e-06 3.4183213e-05 -221.8734 0 348200 -221.8734 -221.8734 4.3141514e-08 -8.6787829e-07 -9.1753454e-07 1.9148374e-06 -221.8734 0 348300 -221.8734 -221.8734 1.2963163e-09 3.5465972e-09 -1.8558201e-09 2.1981719e-09 -221.8734 0 348328 -221.8734 -221.8734 4.5255951e-09 8.2876838e-09 2.9201103e-09 2.3689913e-09 -221.8734 0 Loop time of 6.61185 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 = -221.873146652 -221.873397499 -221.873397499 Force two-norm initial, final = 0.240582 2.2101e-11 Force max component initial, final = 0.209136 1.83055e-11 Final line search alpha, max atom move = 1 1.83055e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.881 | 5.881 | 5.881 | 0.0 | 88.95 Neigh | 0.12181 | 0.12181 | 0.12181 | 0.0 | 1.84 Comm | 0.10813 | 0.10813 | 0.10813 | 0.0 | 1.64 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.02 Other | | 0.4993 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 348328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348328 -221.90965 -221.90965 -37.842638 73.471609 -34.824821 -152.1747 -221.90965 0 348400 -221.91027 -221.91027 9.0202861 0.37578736 20.47213 6.2129406 -221.91027 0 348500 -221.9103 -221.9103 -0.23013454 1.1437441 -0.090454008 -1.7436937 -221.9103 0 348600 -221.9103 -221.9103 0.67512755 0.96010893 0.79034934 0.27492439 -221.9103 0 348700 -221.9103 -221.9103 0.0055301269 0.0097758642 0.002907438 0.0039070786 -221.9103 0 348800 -221.9103 -221.9103 -0.0025813639 0.00033679507 -0.0046748635 -0.0034060234 -221.9103 0 348900 -221.9103 -221.9103 -0.00039629595 -0.00043407881 0.00021714209 -0.00097195113 -221.9103 0 349000 -221.9103 -221.9103 -5.5695823e-05 -8.2468128e-05 -1.5760959e-05 -6.8858382e-05 -221.9103 0 349100 -221.9103 -221.9103 1.4613079e-06 1.4470734e-06 1.4716543e-06 1.465196e-06 -221.9103 0 349133 -221.9103 -221.9103 -1.8432853e-08 -7.5493205e-08 6.3690697e-08 -4.3496052e-08 -221.9103 0 Loop time of 8.47114 on 1 procs for 805 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.909653513 -221.910302012 -221.910302012 Force two-norm initial, final = 0.389044 2.38964e-10 Force max component initial, final = 0.336137 1.66721e-10 Final line search alpha, max atom move = 1 1.66721e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2211 | 7.2211 | 7.2211 | 0.0 | 85.24 Neigh | 0.58957 | 0.58957 | 0.58957 | 0.0 | 6.96 Comm | 0.0945 | 0.0945 | 0.0945 | 0.0 | 1.12 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.001761 | 0.001761 | 0.001761 | 0.0 | 0.02 Other | | 0.564 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 349133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349133 -221.95821 -221.95821 -49.639587 100.21796 -47.277871 -201.85885 -221.95821 0 349200 -221.95935 -221.95935 -0.78446138 -1.2089532 -0.32783632 -0.81659463 -221.95935 0 349300 -221.95937 -221.95937 -0.61831764 0.6834252 -3.2612165 0.72283839 -221.95937 0 349400 -221.95937 -221.95937 -0.037377519 0.018778277 -0.07928856 -0.051622274 -221.95937 0 349500 -221.95937 -221.95937 -0.002252456 -0.022302769 0.012254619 0.003290782 -221.95937 0 349600 -221.95937 -221.95937 -0.013173653 -0.015162866 -0.012648211 -0.011709883 -221.95937 0 349700 -221.95937 -221.95937 -0.0035785947 0.0048903457 -0.0055799334 -0.010046196 -221.95937 0 349800 -221.95937 -221.95937 -0.00015503574 -4.070774e-05 -2.3857405e-05 -0.00040054207 -221.95937 0 349900 -221.95937 -221.95937 -7.1684077e-07 -2.8485039e-06 -2.2242948e-06 2.9222764e-06 -221.95937 0 350000 -221.95937 -221.95937 7.7462773e-09 -1.1207256e-08 1.0456916e-08 2.3989172e-08 -221.95937 0 350065 -221.95937 -221.95937 1.2722108e-09 3.8270887e-09 -9.3999865e-10 9.2954223e-10 -221.95937 0 Loop time of 9.44867 on 1 procs for 932 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.958213669 -221.959372106 -221.959372106 Force two-norm initial, final = 0.519132 9.19638e-12 Force max component initial, final = 0.445833 8.4502e-12 Final line search alpha, max atom move = 1 8.4502e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4732 | 8.4732 | 8.4732 | 0.0 | 89.68 Neigh | 0.18007 | 0.18007 | 0.18007 | 0.0 | 1.91 Comm | 0.095858 | 0.095858 | 0.095858 | 0.0 | 1.01 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0020361 | 0.0020361 | 0.0020361 | 0.0 | 0.02 Other | | 0.6971 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 350065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350065 -222.01701 -222.01701 -45.615507 141.93933 -58.459329 -220.32652 -222.01701 0 350100 -222.01855 -222.01855 -7.434066 -18.213503 -4.6262385 0.53754322 -222.01855 0 350200 -222.01865 -222.01865 -0.15710953 0.40929869 -0.27602613 -0.60460115 -222.01865 0 350300 -222.01866 -222.01866 -0.12091134 -0.11374536 -0.11589001 -0.13309866 -222.01866 0 350400 -222.01866 -222.01866 -0.025292021 0.14875124 -0.07091007 -0.15371723 -222.01866 0 350500 -222.01866 -222.01866 0.00019225195 7.0877192e-05 0.0003633286 0.00014255006 -222.01866 0 350600 -222.01866 -222.01866 3.1757649e-07 8.3587972e-07 -2.9320703e-07 4.1005678e-07 -222.01866 0 350698 -222.01866 -222.01866 -7.5232872e-10 8.5095395e-10 -2.4490846e-09 -6.5885547e-10 -222.01866 0 Loop time of 6.64155 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 = -222.017006654 -222.018658655 -222.018658655 Force two-norm initial, final = 0.605412 9.53578e-12 Force max component initial, final = 0.486549 5.40805e-12 Final line search alpha, max atom move = 1 5.40805e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4526 | 5.4526 | 5.4526 | 0.0 | 82.10 Neigh | 0.40299 | 0.40299 | 0.40299 | 0.0 | 6.07 Comm | 0.20818 | 0.20818 | 0.20818 | 0.0 | 3.13 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.021652 | 0.021652 | 0.021652 | 0.0 | 0.33 Other | | 0.5559 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 350698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350698 -222.08325 -222.08325 -52.445511 158.61746 -69.257834 -246.69616 -222.08325 0 350700 -222.08341 -222.08341 -33.426743 -49.801535 -37.282172 -13.196522 -222.08341 0 350800 -222.08529 -222.08529 -1.2490437 1.2402477 -1.7803653 -3.2070134 -222.08529 0 350900 -222.08531 -222.08531 -0.4793159 -0.93292192 -0.23429891 -0.27072686 -222.08531 0 351000 -222.08531 -222.08531 -0.28051514 -1.3566008 0.62208138 -0.10702595 -222.08531 0 351100 -222.08531 -222.08531 0.40847719 0.5405606 0.2094726 0.47539838 -222.08531 0 351200 -222.08531 -222.08531 0.018099983 -0.090065185 0.048342202 0.096022933 -222.08531 0 351300 -222.08531 -222.08531 0.0093556114 0.10026656 -0.014457724 -0.057741999 -222.08531 0 351342 -222.08531 -222.08531 -0.019047656 -0.010979504 -0.026982589 -0.019180875 -222.08531 0 Loop time of 6.78943 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.083246035 -222.085309272 -222.085309272 Force two-norm initial, final = 0.679054 8.58394e-05 Force max component initial, final = 0.544686 5.95727e-05 Final line search alpha, max atom move = 1 5.95727e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.949 | 5.949 | 5.949 | 0.0 | 87.62 Neigh | 0.31768 | 0.31768 | 0.31768 | 0.0 | 4.68 Comm | 0.10729 | 0.10729 | 0.10729 | 0.0 | 1.58 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.02 Other | | 0.4139 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 351342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351342 -222.15193 -222.15193 -67.761087 148.88435 -78.187304 -273.98031 -222.15193 0 351400 -222.15407 -222.15407 1.3993798 -3.5214486 -0.98157503 8.701163 -222.15407 0 351500 -222.15415 -222.15415 -1.2521109 -1.2925569 0.51512017 -2.9788958 -222.15415 0 351600 -222.15416 -222.15416 -0.39632032 -0.89361659 0.10234065 -0.39768503 -222.15416 0 351700 -222.15416 -222.15416 -0.12286387 0.31376152 -0.079514431 -0.60283869 -222.15416 0 351800 -222.15416 -222.15416 -0.0039156927 -0.0034343546 -0.0047932981 -0.0035194255 -222.15416 0 351847 -222.15416 -222.15416 0.0018385698 -0.0012180779 0.0029503926 0.0037833948 -222.15416 0 Loop time of 5.45385 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.151927129 -222.15415852 -222.15415852 Force two-norm initial, final = 0.723677 1.1024e-05 Force max component initial, final = 0.604811 8.35281e-06 Final line search alpha, max atom move = 1 8.35281e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5705 | 4.5705 | 4.5705 | 0.0 | 83.80 Neigh | 0.25788 | 0.25788 | 0.25788 | 0.0 | 4.73 Comm | 0.22421 | 0.22421 | 0.22421 | 0.0 | 4.11 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.02 Other | | 0.4 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 109 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 : 351847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351847 -222.21569 -222.21569 -61.686744 150.73992 -82.889473 -252.91068 -222.21569 0 351900 -222.21756 -222.21756 -0.57773944 1.417696 -6.605411 3.4544967 -222.21756 0 352000 -222.21764 -222.21764 -2.2276526 -1.2322892 -0.2424938 -5.2081747 -222.21764 0 352100 -222.21764 -222.21764 0.19552781 -0.0019933123 0.51474282 0.073833931 -222.21764 0 352200 -222.21764 -222.21764 0.09097177 -0.43045418 0.61384583 0.089523651 -222.21764 0 352300 -222.21764 -222.21764 -0.068031697 -0.074692452 -0.082737569 -0.046665071 -222.21764 0 352400 -222.21764 -222.21764 -1.0750463e-05 -0.0011419015 0.00074996959 0.00035968051 -222.21764 0 352439 -222.21764 -222.21764 -1.2079617e-05 -1.2937284e-05 5.3490248e-05 -7.6791816e-05 -222.21764 0 Loop time of 6.20158 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 = -222.215686743 -222.217644812 -222.217644812 Force two-norm initial, final = 0.687935 8.17697e-07 Force max component initial, final = 0.558193 2.03853e-07 Final line search alpha, max atom move = 1 2.03853e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2854 | 5.2854 | 5.2854 | 0.0 | 85.23 Neigh | 0.20724 | 0.20724 | 0.20724 | 0.0 | 3.34 Comm | 0.22625 | 0.22625 | 0.22625 | 0.0 | 3.65 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 0.02 Other | | 0.4812 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 82 Dangerous builds = 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 : 352439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352439 -222.26695 -222.26695 -48.571822 141.92499 -83.607577 -204.03288 -222.26695 0 352500 -222.26823 -222.26823 -21.221468 -30.382082 -18.252705 -15.029616 -222.26823 0 352600 -222.26828 -222.26828 -0.84442918 -2.4311339 -0.54141444 0.43926079 -222.26828 0 352700 -222.26828 -222.26828 -0.68623821 -0.9103292 -0.072755521 -1.0756299 -222.26828 0 352800 -222.26828 -222.26828 0.15533924 0.3058171 -0.066553642 0.22675425 -222.26828 0 352900 -222.26828 -222.26828 -0.0081022517 -0.01189635 -0.014957131 0.0025467254 -222.26828 0 353000 -222.26828 -222.26828 9.3222191e-08 9.7385558e-07 -1.8647622e-07 -5.0771278e-07 -222.26828 0 353100 -222.26828 -222.26828 3.2317042e-07 2.3314402e-07 3.0574942e-07 4.3061782e-07 -222.26828 0 353200 -222.26828 -222.26828 5.713001e-09 2.6618409e-09 5.1163163e-09 9.3608457e-09 -222.26828 0 353295 -222.26828 -222.26828 -1.5536379e-09 -3.8042121e-09 2.4906128e-09 -3.3473144e-09 -222.26828 0 Loop time of 8.90733 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.26695366 -222.268277927 -222.268277927 Force two-norm initial, final = 0.588701 1.30508e-11 Force max component initial, final = 0.450239 8.39133e-12 Final line search alpha, max atom move = 1 8.39133e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5801 | 7.5801 | 7.5801 | 0.0 | 85.10 Neigh | 0.33691 | 0.33691 | 0.33691 | 0.0 | 3.78 Comm | 0.23343 | 0.23343 | 0.23343 | 0.0 | 2.62 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0018551 | 0.0018551 | 0.0018551 | 0.0 | 0.02 Other | | 0.7547 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353295 -222.2986 -222.2986 -29.197671 127.4186 -88.049288 -126.96232 -222.2986 0 353300 -222.29896 -222.29896 -70.419955 -37.529553 -136.92667 -36.803643 -222.29896 0 353400 -222.29917 -222.29917 0.65622343 2.0461736 0.2989421 -0.37644545 -222.29917 0 353500 -222.29918 -222.29918 0.21312381 0.60177452 -0.38198059 0.41957749 -222.29918 0 353600 -222.29918 -222.29918 0.46996919 -0.40143876 0.744779 1.0665673 -222.29918 0 353700 -222.29918 -222.29918 0.027144465 0.36244843 0.083474299 -0.36448933 -222.29918 0 353800 -222.29918 -222.29918 -0.051514442 0.055335587 -0.071449265 -0.13842965 -222.29918 0 353900 -222.29918 -222.29918 0.043374424 0.042173255 0.11080329 -0.022853275 -222.29918 0 354000 -222.29918 -222.29918 -0.039402564 -0.045180318 -0.039497029 -0.033530346 -222.29918 0 354100 -222.29918 -222.29918 -1.3851044e-06 4.0896904e-07 -2.8980878e-07 -4.2744736e-06 -222.29918 0 354200 -222.29918 -222.29918 -1.4433299e-08 3.7299648e-07 -9.9517217e-08 -3.1677916e-07 -222.29918 0 354262 -222.29918 -222.29918 -6.2520061e-09 -6.3863513e-09 -7.0883202e-09 -5.2813469e-09 -222.29918 0 Loop time of 9.8488 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.298600433 -222.299177436 -222.299177436 Force two-norm initial, final = 0.447392 2.53696e-11 Force max component initial, final = 0.281137 1.56413e-11 Final line search alpha, max atom move = 1 1.56413e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.708 | 8.708 | 8.708 | 0.0 | 88.42 Neigh | 0.33438 | 0.33438 | 0.33438 | 0.0 | 3.40 Comm | 0.21553 | 0.21553 | 0.21553 | 0.0 | 2.19 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.022581 | 0.022581 | 0.022581 | 0.0 | 0.23 Other | | 0.5679 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 354262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354262 -222.30587 -222.30587 -6.1597538 85.828712 -61.020032 -43.287941 -222.30587 0 354300 -222.30594 -222.30594 3.2341751 -2.0416473 0.63443089 11.109742 -222.30594 0 354400 -222.30594 -222.30594 0.10298423 0.3589708 0.026979509 -0.076997619 -222.30594 0 354500 -222.30594 -222.30594 -0.01535911 0.012355995 -0.11094599 0.052512667 -222.30594 0 354600 -222.30594 -222.30594 -0.094809395 -0.030462306 -0.11614993 -0.13781595 -222.30594 0 354700 -222.30594 -222.30594 0.0071150925 0.0076585093 0.0040319132 0.009654855 -222.30594 0 354800 -222.30594 -222.30594 0.0002864582 0.00056945878 0.00079021104 -0.00050029523 -222.30594 0 354869 -222.30594 -222.30594 -0.0010782596 -0.0035154989 -0.0020203276 0.0023010476 -222.30594 0 Loop time of 6.14384 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 = -222.305871236 -222.305939744 -222.305939744 Force two-norm initial, final = 0.251934 1.04396e-05 Force max component initial, final = 0.189359 7.75468e-06 Final line search alpha, max atom move = 1 7.75468e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3915 | 5.3915 | 5.3915 | 0.0 | 87.75 Neigh | 0.12108 | 0.12108 | 0.12108 | 0.0 | 1.97 Comm | 0.21614 | 0.21614 | 0.21614 | 0.0 | 3.52 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.02 Other | | 0.4136 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 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 : 354869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354869 -222.28361 -222.28361 22.390979 29.365218 -49.41313 87.22085 -222.28361 0 354900 -222.28389 -222.28389 2.7648326 2.9653955 4.617069 0.71203341 -222.28389 0 355000 -222.28393 -222.28393 -0.4813646 -0.53966506 -0.044042796 -0.86038596 -222.28393 0 355100 -222.28393 -222.28393 1.1278593 -0.14537255 3.6474007 -0.11845022 -222.28393 0 355200 -222.28394 -222.28394 0.14924621 -0.34030757 -0.51296945 1.3010156 -222.28394 0 355300 -222.28394 -222.28394 -0.017804204 -0.25660176 0.31422837 -0.11103922 -222.28394 0 355400 -222.28394 -222.28394 -0.028901322 0.003925768 0.068019486 -0.15864922 -222.28394 0 355500 -222.28394 -222.28394 -0.017415261 -0.036979506 -0.022879051 0.0076127751 -222.28394 0 355600 -222.28394 -222.28394 -0.014849861 -0.079624975 0.029578372 0.0054970217 -222.28394 0 355700 -222.28394 -222.28394 -0.0017897737 -1.2764969e-05 0.0035701673 -0.0089267233 -222.28394 0 355756 -222.28394 -222.28394 -0.0011247792 -0.00058766477 -0.0031159845 0.00032931183 -222.28394 0 Loop time of 9.11083 on 1 procs for 887 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.28361241 -222.283937114 -222.283937114 Force two-norm initial, final = 0.236367 7.08285e-06 Force max component initial, final = 0.192427 6.87541e-06 Final line search alpha, max atom move = 1 6.87541e-06 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1031 | 8.1031 | 8.1031 | 0.0 | 88.94 Neigh | 0.2268 | 0.2268 | 0.2268 | 0.0 | 2.49 Comm | 0.20489 | 0.20489 | 0.20489 | 0.0 | 2.25 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.018106 | 0.018106 | 0.018106 | 0.0 | 0.20 Other | | 0.5576 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 80 Dangerous builds = 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 : 355756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355756 -222.23367 -222.23367 63.296483 0.077062309 -34.249035 224.06142 -222.23367 0 355800 -222.23494 -222.23494 2.5570065 10.697491 -3.6522551 0.62578355 -222.23494 0 355900 -222.23501 -222.23501 0.24731125 -0.047659202 0.33453744 0.45505551 -222.23501 0 356000 -222.23501 -222.23501 0.4859655 0.82106828 -0.018495251 0.65532347 -222.23501 0 356100 -222.23501 -222.23501 0.19596269 0.23566754 -0.029980185 0.38220072 -222.23501 0 356200 -222.23501 -222.23501 0.069287801 0.082607769 0.098562734 0.0266929 -222.23501 0 356230 -222.23501 -222.23501 0.0026459573 -0.00038597798 0.0015332765 0.0067905734 -222.23501 0 Loop time of 4.97695 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 = -222.233668726 -222.235010256 -222.235010256 Force two-norm initial, final = 0.512535 2.10684e-05 Force max component initial, final = 0.494352 1.49809e-05 Final line search alpha, max atom move = 1 1.49809e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2732 | 4.2732 | 4.2732 | 0.0 | 85.86 Neigh | 0.25165 | 0.25165 | 0.25165 | 0.0 | 5.06 Comm | 0.098877 | 0.098877 | 0.098877 | 0.0 | 1.99 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.02 Other | | 0.352 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 356230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356230 -222.15933 -222.15933 75.027904 -50.258027 -31.828499 307.17024 -222.15933 0 356300 -222.16193 -222.16193 -5.4796016 21.805334 -19.005807 -19.238332 -222.16193 0 356400 -222.16199 -222.16199 -0.16917564 0.91821848 1.1883037 -2.6140491 -222.16199 0 356500 -222.162 -222.162 0.32730413 -0.5822666 0.42730717 1.1368718 -222.162 0 356600 -222.162 -222.162 -0.47026254 -0.64793479 -0.42528126 -0.33757157 -222.162 0 356700 -222.162 -222.162 -0.12549054 -0.097319817 -0.18881387 -0.090337938 -222.162 0 356800 -222.162 -222.162 -0.069340341 -0.040172247 -0.063543034 -0.10430574 -222.162 0 356900 -222.162 -222.162 0.0024441402 0.00094613986 0.015758572 -0.0093722917 -222.162 0 357000 -222.162 -222.162 -0.00040986477 -0.0002116049 0.00010239283 -0.0011203822 -222.162 0 357100 -222.162 -222.162 -8.2037709e-05 -0.00015115451 -0.00010944077 1.4482154e-05 -222.162 0 357151 -222.162 -222.162 9.9065961e-07 -1.9055418e-06 -2.1642613e-06 7.0417819e-06 -222.162 0 Loop time of 9.67921 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 = -222.159329607 -222.162000853 -222.162000853 Force two-norm initial, final = 0.709499 1.68297e-08 Force max component initial, final = 0.677825 1.55367e-08 Final line search alpha, max atom move = 1 1.55367e-08 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3407 | 8.3407 | 8.3407 | 0.0 | 86.17 Neigh | 0.47855 | 0.47855 | 0.47855 | 0.0 | 4.94 Comm | 0.283 | 0.283 | 0.283 | 0.0 | 2.92 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0019624 | 0.0019624 | 0.0019624 | 0.0 | 0.02 Other | | 0.5746 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 142 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357151 -222.06696 -222.06696 95.214354 -84.661116 -17.031523 387.3357 -222.06696 0 357200 -222.07089 -222.07089 -6.1260838 0.070885769 -14.585955 -3.8631824 -222.07089 0 357300 -222.07105 -222.07105 -0.47411817 -1.6568837 -1.2121813 1.4467105 -222.07105 0 357400 -222.07105 -222.07105 -1.0593513 -0.60441302 -0.059763009 -2.5138779 -222.07105 0 357500 -222.07105 -222.07105 0.54299216 0.7750531 -0.13900489 0.99292826 -222.07105 0 357600 -222.07105 -222.07105 -0.031670685 0.0087191763 -0.037150003 -0.066581229 -222.07105 0 357700 -222.07105 -222.07105 -0.028386239 -0.052577331 -0.034445712 0.001864325 -222.07105 0 357800 -222.07105 -222.07105 -0.005061294 -0.034051236 0.00037891119 0.018488443 -222.07105 0 357900 -222.07105 -222.07105 -0.00020466468 0.00044481778 0.00044835311 -0.0015071649 -222.07105 0 358000 -222.07105 -222.07105 3.5645342e-09 -4.3599244e-08 1.0185686e-07 -4.7564018e-08 -222.07105 0 358046 -222.07105 -222.07105 1.7429129e-09 -9.6009257e-09 -4.9484258e-09 1.977809e-08 -222.07105 0 Loop time of 9.20648 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.066961865 -222.071053029 -222.071053029 Force two-norm initial, final = 0.899211 5.06783e-11 Force max component initial, final = 0.854891 4.36455e-11 Final line search alpha, max atom move = 1 4.36455e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8296 | 7.8296 | 7.8296 | 0.0 | 85.04 Neigh | 0.28929 | 0.28929 | 0.28929 | 0.0 | 3.14 Comm | 0.14104 | 0.14104 | 0.14104 | 0.0 | 1.53 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0019321 | 0.0019321 | 0.0019321 | 0.0 | 0.02 Other | | 0.9443 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 89 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358046 -221.96503 -221.96503 107.44712 -108.84819 -5.0374432 436.22701 -221.96503 0 358100 -221.96985 -221.96985 44.212599 30.981206 96.712403 4.9441865 -221.96985 0 358200 -221.97005 -221.97005 -2.0498298 -3.6868491 -1.3151462 -1.147494 -221.97005 0 358300 -221.97006 -221.97006 -0.30396739 -0.13688643 0.07932312 -0.85433885 -221.97006 0 358400 -221.97006 -221.97006 -0.01469137 -0.012754155 -0.013714338 -0.017605617 -221.97006 0 358500 -221.97006 -221.97006 0.020222289 0.0066873835 0.013004111 0.040975371 -221.97006 0 358600 -221.97006 -221.97006 3.4796025e-05 0.00022154725 0.00024074777 -0.00035790695 -221.97006 0 358700 -221.97006 -221.97006 2.9977677e-06 -1.8470746e-05 1.8661114e-05 8.8029351e-06 -221.97006 0 358800 -221.97006 -221.97006 -5.3154338e-09 6.7265169e-08 4.3170588e-08 -1.2638206e-07 -221.97006 0 358900 -221.97006 -221.97006 -3.3863068e-09 -4.4062121e-09 -3.8983705e-09 -1.8543378e-09 -221.97006 0 358956 -221.97006 -221.97006 -3.6040572e-10 -1.5168103e-09 -3.7279206e-10 8.0838519e-10 -221.97006 0 Loop time of 9.38195 on 1 procs for 910 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.965033254 -221.970056141 -221.970056141 Force two-norm initial, final = 1.01815 7.06814e-12 Force max component initial, final = 0.963044 3.35032e-12 Final line search alpha, max atom move = 1 3.35032e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2415 | 8.2415 | 8.2415 | 0.0 | 87.84 Neigh | 0.42507 | 0.42507 | 0.42507 | 0.0 | 4.53 Comm | 0.19829 | 0.19829 | 0.19829 | 0.0 | 2.11 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.04244 | 0.04244 | 0.04244 | 0.0 | 0.45 Other | | 0.4743 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 99 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 : 358956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358956 -221.86175 -221.86175 83.471822 -168.99328 -6.7095624 426.1183 -221.86175 0 359000 -221.86669 -221.86669 -5.2241213 -3.9437851 -6.7634396 -4.9651391 -221.86669 0 359100 -221.86685 -221.86685 0.39564085 1.2444293 0.70593198 -0.76343868 -221.86685 0 359200 -221.86685 -221.86685 0.39528539 -0.045281194 -0.58795418 1.8190915 -221.86685 0 359300 -221.86685 -221.86685 0.02422878 0.063295171 -0.051420208 0.060811376 -221.86685 0 359400 -221.86685 -221.86685 -0.0012672233 -0.00018680809 -0.0022803529 -0.0013345088 -221.86685 0 359500 -221.86685 -221.86685 -5.6902606e-07 2.220621e-05 -1.6278511e-05 -7.6347772e-06 -221.86685 0 359600 -221.86685 -221.86685 -1.0190764e-07 -8.3599728e-08 -6.5416188e-08 -1.56707e-07 -221.86685 0 359700 -221.86685 -221.86685 4.8551277e-09 7.4019949e-09 3.7099329e-09 3.4534552e-09 -221.86685 0 359734 -221.86685 -221.86685 -6.1091248e-09 -3.9431712e-09 -1.1969424e-08 -2.4147796e-09 -221.86685 0 Loop time of 8.08724 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.861751644 -221.866853992 -221.866853992 Force two-norm initial, final = 1.03753 2.90279e-11 Force max component initial, final = 0.941004 2.64375e-11 Final line search alpha, max atom move = 1 2.64375e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9992 | 6.9992 | 6.9992 | 0.0 | 86.55 Neigh | 0.40208 | 0.40208 | 0.40208 | 0.0 | 4.97 Comm | 0.18919 | 0.18919 | 0.18919 | 0.0 | 2.34 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0015986 | 0.0015986 | 0.0015986 | 0.0 | 0.02 Other | | 0.4949 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 359734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359734 -221.76329 -221.76329 93.41666 -142.94512 3.2220593 419.97305 -221.76329 0 359800 -221.76782 -221.76782 5.2842795 -11.107104 29.539898 -2.579956 -221.76782 0 359900 -221.76794 -221.76794 -2.013655 -0.71409729 -2.243818 -3.0830497 -221.76794 0 360000 -221.76795 -221.76795 -1.0344637 -2.7726551 1.8723139 -2.20305 -221.76795 0 360100 -221.76795 -221.76795 0.021678873 0.011396351 0.042257681 0.011382585 -221.76795 0 360200 -221.76795 -221.76795 -0.032308742 -0.016921046 0.0035232071 -0.083528386 -221.76795 0 360300 -221.76795 -221.76795 -0.0032134088 -0.0017756454 -0.008897163 0.0010325821 -221.76795 0 360379 -221.76795 -221.76795 -0.00043588663 -0.0025445361 0.00035243366 0.00088444255 -221.76795 0 Loop time of 7.11337 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.763285167 -221.767953808 -221.767953808 Force two-norm initial, final = 1.00479 6.94704e-06 Force max component initial, final = 0.927694 5.62351e-06 Final line search alpha, max atom move = 1 5.62351e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8309 | 5.8309 | 5.8309 | 0.0 | 81.97 Neigh | 0.65723 | 0.65723 | 0.65723 | 0.0 | 9.24 Comm | 0.2089 | 0.2089 | 0.2089 | 0.0 | 2.94 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0013945 | 0.0013945 | 0.0013945 | 0.0 | 0.02 Other | | 0.4147 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 172 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 : 360379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360379 -221.67348 -221.67348 85.071738 -137.51262 5.8735293 386.85431 -221.67348 0 360400 -221.67692 -221.67692 -5.7519357 -1.181333 -5.4472264 -10.627248 -221.67692 0 360500 -221.67737 -221.67737 -5.7730166 -0.37565354 -9.7852112 -7.158185 -221.67737 0 360600 -221.67738 -221.67738 -0.60562294 -0.9705371 -0.67054232 -0.17578941 -221.67738 0 360700 -221.67738 -221.67738 -0.45961213 -1.3460012 -0.48056366 0.44772844 -221.67738 0 360800 -221.67738 -221.67738 3.224203e-05 0.015199163 0.005894591 -0.020997028 -221.67738 0 360900 -221.67738 -221.67738 0.01308544 0.020007898 0.015628856 0.0036195657 -221.67738 0 360914 -221.67738 -221.67738 -0.0040144781 0.011347735 0.0058819588 -0.029273128 -221.67738 0 Loop time of 5.75041 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 = -221.673478477 -221.677384676 -221.677384676 Force two-norm initial, final = 0.929757 7.09216e-05 Force max component initial, final = 0.854775 6.46732e-05 Final line search alpha, max atom move = 1 6.46732e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9383 | 4.9383 | 4.9383 | 0.0 | 85.88 Neigh | 0.33482 | 0.33482 | 0.33482 | 0.0 | 5.82 Comm | 0.11965 | 0.11965 | 0.11965 | 0.0 | 2.08 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.02 Other | | 0.3562 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 360914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360914 -221.59528 -221.59528 86.76455 -110.62701 11.628194 359.29246 -221.59528 0 361000 -221.59838 -221.59838 1.2274798 -7.7275681 3.5363487 7.8736588 -221.59838 0 361100 -221.59844 -221.59844 0.26184926 3.0252945 -0.84947622 -1.3902705 -221.59844 0 361200 -221.59845 -221.59845 0.091644925 -1.3754125 0.43280462 1.2175427 -221.59845 0 361300 -221.59845 -221.59845 0.090764082 0.35114721 0.29588726 -0.37474223 -221.59845 0 361400 -221.59845 -221.59845 -0.0045057978 0.015223653 0.0069997495 -0.035740796 -221.59845 0 361500 -221.59845 -221.59845 -0.00092241952 -0.0061412471 -0.0031919193 0.0065659079 -221.59845 0 361600 -221.59845 -221.59845 -0.00020372453 0.00011057928 0.00054803852 -0.0012697914 -221.59845 0 361700 -221.59845 -221.59845 -0.00021321806 -0.00050402639 -0.00037598603 0.00024035824 -221.59845 0 361800 -221.59845 -221.59845 -2.9309918e-08 -1.422063e-08 -5.1598659e-08 -2.2110465e-08 -221.59845 0 361830 -221.59845 -221.59845 1.7701477e-07 4.9698192e-08 1.6755191e-07 3.1379422e-07 -221.59845 0 Loop time of 9.8404 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.595281677 -221.598447651 -221.598447651 Force two-norm initial, final = 0.850532 7.97626e-10 Force max component initial, final = 0.794084 6.93475e-10 Final line search alpha, max atom move = 1 6.93475e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2307 | 8.2307 | 8.2307 | 0.0 | 83.64 Neigh | 0.74312 | 0.74312 | 0.74312 | 0.0 | 7.55 Comm | 0.21198 | 0.21198 | 0.21198 | 0.0 | 2.15 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0019765 | 0.0019765 | 0.0019765 | 0.0 | 0.02 Other | | 0.6523 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 179 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 : 361830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361830 -221.53073 -221.53073 72.369903 -92.536326 11.131065 298.51497 -221.53073 0 361900 -221.53283 -221.53283 -5.7958275 -5.3747181 2.0084274 -14.021192 -221.53283 0 362000 -221.5329 -221.5329 2.0047936 -0.14840618 4.1581331 2.0046538 -221.5329 0 362100 -221.5329 -221.5329 0.29518036 0.72350951 0.2061548 -0.044123238 -221.5329 0 362200 -221.5329 -221.5329 -0.06785139 -0.034171592 -0.23963779 0.070255215 -221.5329 0 362300 -221.5329 -221.5329 0.099248693 0.13231847 -0.09478583 0.26021344 -221.5329 0 362400 -221.5329 -221.5329 0.0082103935 0.033802728 -0.004770394 -0.0044011533 -221.5329 0 362500 -221.5329 -221.5329 6.8808895e-05 -9.6995038e-06 -0.00010789795 0.00032402414 -221.5329 0 362600 -221.5329 -221.5329 1.2976823e-05 6.4333098e-06 1.93709e-05 1.3126259e-05 -221.5329 0 362690 -221.5329 -221.5329 -1.1743919e-09 -1.7817828e-09 -9.4718877e-10 -7.9420425e-10 -221.5329 0 Loop time of 8.94655 on 1 procs for 860 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.530732251 -221.532903411 -221.532903411 Force two-norm initial, final = 0.707079 7.40353e-12 Force max component initial, final = 0.659935 3.94037e-12 Final line search alpha, max atom move = 1 3.94037e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7191 | 7.7191 | 7.7191 | 0.0 | 86.28 Neigh | 0.35477 | 0.35477 | 0.35477 | 0.0 | 3.97 Comm | 0.25433 | 0.25433 | 0.25433 | 0.0 | 2.84 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.022117 | 0.022117 | 0.022117 | 0.0 | 0.25 Other | | 0.596 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 362690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362690 -221.48083 -221.48083 56.243044 -70.983357 9.6485503 230.06394 -221.48083 0 362700 -221.48185 -221.48185 -46.196685 -50.268078 -38.701883 -49.620095 -221.48185 0 362800 -221.48211 -221.48211 -0.48660722 0.61022955 -0.83043943 -1.2396118 -221.48211 0 362900 -221.48212 -221.48212 -0.30027557 -0.62022358 0.19574955 -0.47635268 -221.48212 0 363000 -221.48212 -221.48212 -0.096865914 -0.14040159 -0.13313267 -0.017063474 -221.48212 0 363100 -221.48212 -221.48212 -0.021158187 -0.079092404 0.026640676 -0.011022832 -221.48212 0 363200 -221.48212 -221.48212 0.00063262748 0.00044788468 0.00063713205 0.00081286571 -221.48212 0 363214 -221.48212 -221.48212 4.2380505e-06 6.5237716e-06 0.00023092495 -0.00022473457 -221.48212 0 Loop time of 5.48773 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.480833487 -221.482121362 -221.482121362 Force two-norm initial, final = 0.544775 7.32887e-07 Force max component initial, final = 0.508724 5.10697e-07 Final line search alpha, max atom move = 1 5.10697e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5984 | 4.5984 | 4.5984 | 0.0 | 83.79 Neigh | 0.26162 | 0.26162 | 0.26162 | 0.0 | 4.77 Comm | 0.16215 | 0.16215 | 0.16215 | 0.0 | 2.95 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.02 Other | | 0.4643 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363214 -221.44695 -221.44695 24.565698 -72.958989 -3.749745 150.40583 -221.44695 0 363300 -221.4475 -221.4475 -2.7743325 -5.5826362 -0.63710922 -2.1032521 -221.4475 0 363400 -221.44751 -221.44751 0.88183789 -1.2259315 2.4189781 1.4524672 -221.44751 0 363500 -221.44751 -221.44751 6.4995396e-05 -0.0089376907 -0.00060802644 0.0097407033 -221.44751 0 363600 -221.44751 -221.44751 -0.0028610736 -0.0068832348 -0.0059607321 0.0042607461 -221.44751 0 363700 -221.44751 -221.44751 -3.6191752e-05 -4.6694077e-05 -4.9143851e-05 -1.2737327e-05 -221.44751 0 363800 -221.44751 -221.44751 -2.2303792e-08 -2.0987912e-08 -3.1329115e-08 -1.4594349e-08 -221.44751 0 363870 -221.44751 -221.44751 3.9460454e-08 4.0168507e-08 1.7771294e-08 6.044156e-08 -221.44751 0 Loop time of 6.72596 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.446951815 -221.447509583 -221.447509583 Force two-norm initial, final = 0.377127 1.66247e-10 Force max component initial, final = 0.332642 1.33666e-10 Final line search alpha, max atom move = 1 1.33666e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9666 | 5.9666 | 5.9666 | 0.0 | 88.71 Neigh | 0.1865 | 0.1865 | 0.1865 | 0.0 | 2.77 Comm | 0.12524 | 0.12524 | 0.12524 | 0.0 | 1.86 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 0.02 Other | | 0.446 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 363870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363870 -221.4299 -221.4299 32.956398 -10.122691 6.8843949 102.10749 -221.4299 0 363900 -221.43009 -221.43009 -1.4922886 -3.5576835 1.5678636 -2.487046 -221.43009 0 364000 -221.43011 -221.43011 -0.013359473 -0.077765117 0.010068447 0.027618251 -221.43011 0 364100 -221.43011 -221.43011 0.024710132 0.0073190294 0.014651411 0.052159954 -221.43011 0 364200 -221.43011 -221.43011 0.0014989257 -0.0041857175 0.024827242 -0.016144748 -221.43011 0 364300 -221.43011 -221.43011 0.00092299496 0.00036498152 0.0014910701 0.00091293322 -221.43011 0 364400 -221.43011 -221.43011 5.5185266e-08 5.3778008e-07 -5.8041856e-07 2.0819427e-07 -221.43011 0 364500 -221.43011 -221.43011 -1.138304e-07 -9.9565487e-07 6.1721748e-07 3.6946191e-08 -221.43011 0 364600 -221.43011 -221.43011 4.1252776e-08 7.5678642e-08 5.5693092e-09 4.2510375e-08 -221.43011 0 364700 -221.43011 -221.43011 2.1905997e-08 3.4733833e-08 2.2956842e-10 3.0754588e-08 -221.43011 0 364800 -221.43011 -221.43011 1.8257214e-09 4.5547893e-09 2.2557056e-09 -1.3333309e-09 -221.43011 0 364805 -221.43011 -221.43011 -1.7591728e-09 1.1584137e-09 -6.7774772e-09 3.4154521e-10 -221.43011 0 Loop time of 9.4478 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.429898721 -221.430108284 -221.430108284 Force two-norm initial, final = 0.23139 1.60489e-11 Force max component initial, final = 0.225844 1.49919e-11 Final line search alpha, max atom move = 1 1.49919e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4874 | 8.4874 | 8.4874 | 0.0 | 89.83 Neigh | 0.12485 | 0.12485 | 0.12485 | 0.0 | 1.32 Comm | 0.22112 | 0.22112 | 0.22112 | 0.0 | 2.34 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.018206 | 0.018206 | 0.018206 | 0.0 | 0.19 Other | | 0.5958 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 364805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364805 -221.42966 -221.42966 14.255951 14.251012 3.8667773 24.650063 -221.42966 0 364900 -221.4297 -221.4297 -0.13439571 -0.16065403 -0.26488295 0.022349861 -221.4297 0 365000 -221.4297 -221.4297 0.015281926 0.063679505 -0.090988083 0.073154356 -221.4297 0 365100 -221.4297 -221.4297 -0.007445163 -0.026838862 0.01924117 -0.014737797 -221.4297 0 365164 -221.4297 -221.4297 0.0004975146 0.0012658484 0.00024385943 -1.7164067e-05 -221.4297 0 Loop time of 3.66039 on 1 procs for 359 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.429659717 -221.429696968 -221.429696968 Force two-norm initial, final = 0.0652125 1.32428e-05 Force max component initial, final = 0.0545271 3.26384e-06 Final line search alpha, max atom move = 1 3.26384e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2317 | 3.2317 | 3.2317 | 0.0 | 88.29 Neigh | 0.11587 | 0.11587 | 0.11587 | 0.0 | 3.17 Comm | 0.05589 | 0.05589 | 0.05589 | 0.0 | 1.53 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.02 Other | | 0.256 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365164 -221.44559 -221.44559 -17.226222 23.47924 -2.3922722 -72.765632 -221.44559 0 365200 -221.44572 -221.44572 -1.1264035 -0.41483412 -2.552378 -0.41199835 -221.44572 0 365300 -221.44573 -221.44573 -0.21651263 -1.8023079 -0.83582192 1.9885919 -221.44573 0 365400 -221.44573 -221.44573 -0.49048418 -0.6144389 -0.43020332 -0.4268103 -221.44573 0 365500 -221.44573 -221.44573 0.0020331175 0.0028905958 0.0014874026 0.0017213541 -221.44573 0 365600 -221.44573 -221.44573 3.5383561e-07 -2.0514056e-06 -1.4285799e-06 4.5414924e-06 -221.44573 0 365645 -221.44573 -221.44573 -6.611442e-07 -6.2308275e-07 -7.2068155e-07 -6.3966831e-07 -221.44573 0 Loop time of 4.85989 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.445585747 -221.44572831 -221.44572831 Force two-norm initial, final = 0.173197 2.58943e-09 Force max component initial, final = 0.160967 1.59417e-09 Final line search alpha, max atom move = 1 1.59417e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2867 | 4.2867 | 4.2867 | 0.0 | 88.20 Neigh | 0.037033 | 0.037033 | 0.037033 | 0.0 | 0.76 Comm | 0.13772 | 0.13772 | 0.13772 | 0.0 | 2.83 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.02 Other | | 0.3973 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365645 -221.47777 -221.47777 -7.376809 88.172968 5.9312966 -116.23469 -221.47777 0 365700 -221.47817 -221.47817 -1.2438307 -0.66200908 -1.7798466 -1.2896365 -221.47817 0 365800 -221.47819 -221.47819 -0.028299931 0.027810554 0.026443861 -0.13915421 -221.47819 0 365900 -221.47819 -221.47819 -0.003813487 0.01193498 -0.0041552355 -0.019220205 -221.47819 0 366000 -221.47819 -221.47819 -5.7764262e-05 -0.00015513966 -0.0001751728 0.00015701967 -221.47819 0 366100 -221.47819 -221.47819 7.9267539e-08 2.7429293e-06 1.0860586e-05 -1.3365713e-05 -221.47819 0 366169 -221.47819 -221.47819 -2.911845e-09 6.9209839e-08 -6.4919999e-08 -1.3025375e-08 -221.47819 0 Loop time of 5.37821 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.477768435 -221.478186495 -221.478186495 Force two-norm initial, final = 0.329578 2.2366e-10 Force max component initial, final = 0.257111 1.53068e-10 Final line search alpha, max atom move = 1 1.53068e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5605 | 4.5605 | 4.5605 | 0.0 | 84.80 Neigh | 0.19595 | 0.19595 | 0.19595 | 0.0 | 3.64 Comm | 0.20586 | 0.20586 | 0.20586 | 0.0 | 3.83 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.02 Other | | 0.4147 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 366169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366169 -221.52671 -221.52671 -52.90151 75.102023 -18.424857 -215.3817 -221.52671 0 366200 -221.5279 -221.5279 31.41094 47.52751 4.0446098 42.660702 -221.5279 0 366300 -221.52802 -221.52802 -6.3749167 -7.0650666 -8.0131776 -4.0465059 -221.52802 0 366400 -221.52802 -221.52802 0.098896535 1.1131838 1.1341624 -1.9506567 -221.52802 0 366500 -221.52802 -221.52802 -1.0045149 -0.74196303 -0.67635912 -1.5952227 -221.52802 0 366600 -221.52802 -221.52802 -0.10767479 0.18275315 -0.22749818 -0.27827934 -221.52802 0 366700 -221.52802 -221.52802 0.15866393 0.57957952 0.45839842 -0.56198616 -221.52802 0 366800 -221.52802 -221.52802 -0.6119803 -0.52761405 -0.63774842 -0.67057845 -221.52802 0 366900 -221.52802 -221.52802 -0.13342309 0.0062455641 -0.24068642 -0.1658284 -221.52802 0 367000 -221.52802 -221.52802 -0.0083858653 -0.016212455 -0.0042238175 -0.0047213231 -221.52802 0 367100 -221.52802 -221.52802 -6.7792607e-05 2.6829194e-05 -1.5234887e-05 -0.00021497213 -221.52802 0 367200 -221.52802 -221.52802 -1.3120616e-06 -1.4975472e-05 7.3534713e-06 3.6858157e-06 -221.52802 0 367300 -221.52802 -221.52802 2.0188912e-09 -1.0593846e-08 2.0194283e-08 -3.5437628e-09 -221.52802 0 367366 -221.52802 -221.52802 1.0785481e-09 1.4004609e-08 1.5342701e-09 -1.2303235e-08 -221.52802 0 Loop time of 12.2782 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 = -221.526707164 -221.52802222 -221.52802222 Force two-norm initial, final = 0.517193 4.17446e-11 Force max component initial, final = 0.476401 3.09679e-11 Final line search alpha, max atom move = 1 3.09679e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.683 | 10.683 | 10.683 | 0.0 | 87.01 Neigh | 0.3506 | 0.3506 | 0.3506 | 0.0 | 2.86 Comm | 0.32029 | 0.32029 | 0.32029 | 0.0 | 2.61 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.022811 | 0.022811 | 0.022811 | 0.0 | 0.19 Other | | 0.9007 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 109 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 : 367366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367366 -221.59182 -221.59182 -69.27325 93.811181 -20.520615 -281.11032 -221.59182 0 367400 -221.59369 -221.59369 1.5906722 -2.1085355 -8.3201014 15.200653 -221.59369 0 367500 -221.59387 -221.59387 -0.46569177 -0.11379107 0.088267101 -1.3715513 -221.59387 0 367600 -221.59387 -221.59387 0.44757884 0.50907118 0.62529467 0.20837066 -221.59387 0 367700 -221.59387 -221.59387 -1.0714929 -0.86000076 -1.4613646 -0.89311325 -221.59387 0 367800 -221.59387 -221.59387 0.012701029 -0.12398329 -0.054404055 0.21649043 -221.59387 0 367900 -221.59387 -221.59387 0.0017820592 0.0015895082 0.0021553305 0.0016013389 -221.59387 0 368000 -221.59387 -221.59387 1.9504316e-06 4.063282e-07 1.1294266e-06 4.3155399e-06 -221.59387 0 368100 -221.59387 -221.59387 -2.7444099e-06 -1.8766724e-06 -3.4049901e-06 -2.9515673e-06 -221.59387 0 368200 -221.59387 -221.59387 -1.2476755e-07 -4.7247365e-08 -8.8711307e-08 -2.3834396e-07 -221.59387 0 368212 -221.59387 -221.59387 4.6040008e-11 1.2684536e-09 -7.7335814e-11 -1.0529977e-09 -221.59387 0 Loop time of 8.71167 on 1 procs for 846 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.591822422 -221.593872111 -221.593872111 Force two-norm initial, final = 0.671095 2.80532e-11 Force max component initial, final = 0.621654 5.61244e-12 Final line search alpha, max atom move = 1 5.61244e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5003 | 7.5003 | 7.5003 | 0.0 | 86.09 Neigh | 0.36798 | 0.36798 | 0.36798 | 0.0 | 4.22 Comm | 0.24032 | 0.24032 | 0.24032 | 0.0 | 2.76 Output | 0.016559 | 0.016559 | 0.016559 | 0.0 | 0.19 Modify | 0.0017807 | 0.0017807 | 0.0017807 | 0.0 | 0.02 Other | | 0.5848 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368212 -221.67014 -221.67014 -82.034432 100.03072 -11.189077 -334.94493 -221.67014 0 368300 -221.67305 -221.67305 -15.631043 -2.0618154 -14.233387 -30.597928 -221.67305 0 368400 -221.67311 -221.67311 -0.61732456 -1.2354355 -0.67900448 0.062466333 -221.67311 0 368500 -221.67311 -221.67311 0.48083716 1.4701557 -0.21199206 0.18434782 -221.67311 0 368600 -221.67311 -221.67311 -0.005675079 0.030703048 -0.027425978 -0.020302308 -221.67311 0 368700 -221.67311 -221.67311 -0.00036216194 -0.000956593 -0.0011485841 0.0010186913 -221.67311 0 368800 -221.67311 -221.67311 -7.7029264e-05 -0.00016075462 -3.8317097e-05 -3.2016076e-05 -221.67311 0 368900 -221.67311 -221.67311 -1.0488539e-05 1.3193716e-05 -2.0304527e-05 -2.4354805e-05 -221.67311 0 369000 -221.67311 -221.67311 -1.864276e-08 9.5446135e-08 -6.4410734e-08 -8.6963681e-08 -221.67311 0 369053 -221.67311 -221.67311 -3.8923357e-08 -1.1502137e-07 -7.1389347e-08 6.9640647e-08 -221.67311 0 Loop time of 8.77927 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.670138021 -221.673108905 -221.673108905 Force two-norm initial, final = 0.790649 3.37035e-10 Force max component initial, final = 0.740535 2.54198e-10 Final line search alpha, max atom move = 1 2.54198e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6425 | 7.6425 | 7.6425 | 0.0 | 87.05 Neigh | 0.46587 | 0.46587 | 0.46587 | 0.0 | 5.31 Comm | 0.1806 | 0.1806 | 0.1806 | 0.0 | 2.06 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.038423 | 0.038423 | 0.038423 | 0.0 | 0.44 Other | | 0.4516 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 369053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369053 -221.75964 -221.75964 -92.086029 111.49155 -10.238991 -377.51065 -221.75964 0 369100 -221.76331 -221.76331 -8.2112125 -49.104334 11.399506 13.071191 -221.76331 0 369200 -221.76351 -221.76351 2.9383677 1.7881135 3.2989978 3.7279917 -221.76351 0 369300 -221.76351 -221.76351 0.54998809 1.1179641 0.78422962 -0.25222946 -221.76351 0 369400 -221.76351 -221.76351 0.052084469 0.52490497 0.63679506 -1.0054466 -221.76351 0 369500 -221.76351 -221.76351 -0.00048002789 0.0065546673 -0.0046238612 -0.0033708897 -221.76351 0 369600 -221.76351 -221.76351 0.011985437 -0.039341994 0.045601131 0.029697173 -221.76351 0 369700 -221.76351 -221.76351 0.00053725636 0.0022709414 0.00050974706 -0.0011689194 -221.76351 0 Loop time of 6.88328 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.759644362 -221.763513046 -221.763513046 Force two-norm initial, final = 0.890389 6.01625e-06 Force max component initial, final = 0.83442 5.01714e-06 Final line search alpha, max atom move = 1 5.01714e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7778 | 5.7778 | 5.7778 | 0.0 | 83.94 Neigh | 0.46714 | 0.46714 | 0.46714 | 0.0 | 6.79 Comm | 0.141 | 0.141 | 0.141 | 0.0 | 2.05 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 0.02 Other | | 0.4957 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 369700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369700 -221.85736 -221.85736 -98.701611 116.96543 -7.5414693 -405.5288 -221.85736 0 369800 -221.86192 -221.86192 0.17258954 -0.35109954 1.9786566 -1.1097884 -221.86192 0 369900 -221.86194 -221.86194 -0.43744798 -0.25842467 -1.1508468 0.096927551 -221.86194 0 370000 -221.86194 -221.86194 0.146498 0.12473764 0.059224665 0.25553169 -221.86194 0 370100 -221.86194 -221.86194 -0.0071841823 -0.0015391934 0.0025912255 -0.022604579 -221.86194 0 370200 -221.86194 -221.86194 0.00056220739 0.0047466249 -0.012541705 0.0094817025 -221.86194 0 370300 -221.86194 -221.86194 5.4552059e-06 6.5035685e-06 -0.00010511214 0.00011497419 -221.86194 0 370374 -221.86194 -221.86194 6.4871933e-07 -4.5183468e-06 3.9230367e-06 2.5414681e-06 -221.86194 0 Loop time of 7.05563 on 1 procs for 674 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.857359485 -221.861939717 -221.861939717 Force two-norm initial, final = 0.954821 1.45966e-08 Force max component initial, final = 0.896082 9.97888e-09 Final line search alpha, max atom move = 1 9.97888e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8167 | 5.8167 | 5.8167 | 0.0 | 82.44 Neigh | 0.45909 | 0.45909 | 0.45909 | 0.0 | 6.51 Comm | 0.26689 | 0.26689 | 0.26689 | 0.0 | 3.78 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.02 Other | | 0.5113 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 370374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370374 -221.95958 -221.95958 -87.844243 143.80872 2.0646928 -409.40614 -221.95958 0 370400 -221.96391 -221.96391 37.699322 -7.2005433 91.348607 28.949901 -221.96391 0 370500 -221.96436 -221.96436 -5.0815795 -4.4817791 -31.925807 21.162847 -221.96436 0 370600 -221.96439 -221.96439 -0.317945 -0.47078076 0.17625813 -0.65931237 -221.96439 0 370700 -221.96439 -221.96439 0.41698022 0.87179331 0.32247458 0.056672775 -221.96439 0 370800 -221.96439 -221.96439 -0.0055846677 0.0055719776 0.001153954 -0.023479935 -221.96439 0 370861 -221.96439 -221.96439 8.2514104e-05 9.3288545e-05 8.3348445e-05 7.0905322e-05 -221.96439 0 Loop time of 5.4016 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 = -221.959583505 -221.964391671 -221.964391671 Force two-norm initial, final = 0.98096 4.52955e-07 Force max component initial, final = 0.904366 2.05961e-07 Final line search alpha, max atom move = 1 2.05961e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.42 | 4.42 | 4.42 | 0.0 | 81.83 Neigh | 0.57908 | 0.57908 | 0.57908 | 0.0 | 10.72 Comm | 0.10358 | 0.10358 | 0.10358 | 0.0 | 1.92 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.017358 | 0.017358 | 0.017358 | 0.0 | 0.32 Other | | 0.2814 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 136 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 : 370861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370861 -222.06019 -222.06019 -98.543682 100.9524 4.4937224 -401.07717 -222.06019 0 370900 -222.0646 -222.0646 -3.4000196 -1.6438531 19.955665 -28.511871 -222.0646 0 371000 -222.06491 -222.06491 -0.99594958 -1.0838879 -5.471878 3.5679171 -222.06491 0 371100 -222.06491 -222.06491 -0.50110575 -0.87418991 -0.55727261 -0.07185472 -222.06491 0 371200 -222.06491 -222.06491 -1.0260185 -0.81305766 -0.37786718 -1.8871308 -222.06491 0 371300 -222.06491 -222.06491 0.0086487536 0.014944713 0.00508654 0.005915008 -222.06491 0 371374 -222.06491 -222.06491 0.00072207079 0.00081057055 0.00051942941 0.00083621241 -222.06491 0 Loop time of 5.50899 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 = -222.060194729 -222.064914122 -222.064914122 Force two-norm initial, final = 0.93653 4.24503e-06 Force max component initial, final = 0.88572 1.84694e-06 Final line search alpha, max atom move = 1 1.84694e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.615 | 4.615 | 4.615 | 0.0 | 83.77 Neigh | 0.38023 | 0.38023 | 0.38023 | 0.0 | 6.90 Comm | 0.082183 | 0.082183 | 0.082183 | 0.0 | 1.49 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.021415 | 0.021415 | 0.021415 | 0.0 | 0.39 Other | | 0.41 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 371374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371374 -222.15175 -222.15175 -88.156808 80.378885 15.329195 -360.1785 -222.15175 0 371400 -222.15516 -222.15516 9.219738 5.2400845 -28.480295 50.899425 -222.15516 0 371500 -222.15564 -222.15564 5.26367 4.2672608 7.6084715 3.9152777 -222.15564 0 371600 -222.15565 -222.15565 0.81680658 2.6833601 0.14699268 -0.37993301 -222.15565 0 371700 -222.15565 -222.15565 0.2550774 0.2526479 0.8108621 -0.29827782 -222.15565 0 371800 -222.15565 -222.15565 -0.084926299 -0.096377271 -0.079452458 -0.078949169 -222.15565 0 371900 -222.15565 -222.15565 0.002952761 -0.072869782 0.023617368 0.058110696 -222.15565 0 372000 -222.15565 -222.15565 0.011210381 0.030416586 -0.041304612 0.044519168 -222.15565 0 372100 -222.15565 -222.15565 0.0010353115 0.0010144469 0.0010247712 0.0010667164 -222.15565 0 372200 -222.15565 -222.15565 2.3279173e-06 2.3974993e-06 1.8906142e-06 2.6956384e-06 -222.15565 0 372252 -222.15565 -222.15565 -4.3750396e-08 1.3439213e-08 -4.5579398e-08 -9.9111003e-08 -222.15565 0 Loop time of 9.13713 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.151752131 -222.155649512 -222.155649512 Force two-norm initial, final = 0.836903 1.30274e-09 Force max component initial, final = 0.795168 3.22492e-10 Final line search alpha, max atom move = 1 3.22492e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8685 | 7.8685 | 7.8685 | 0.0 | 86.12 Neigh | 0.34379 | 0.34379 | 0.34379 | 0.0 | 3.76 Comm | 0.40213 | 0.40213 | 0.40213 | 0.0 | 4.40 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.0019326 | 0.0019326 | 0.0019326 | 0.0 | 0.02 Other | | 0.5205 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 372252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372252 -222.22665 -222.22665 -85.030143 29.683795 28.340177 -313.1144 -222.22665 0 372300 -222.22931 -222.22931 41.374144 44.313131 49.060697 30.748604 -222.22931 0 372400 -222.22944 -222.22944 0.79157347 -0.56770446 3.6306846 -0.68825972 -222.22944 0 372500 -222.22944 -222.22944 -0.31804467 -0.38385034 0.46557375 -1.0358574 -222.22944 0 372600 -222.22945 -222.22945 -0.74046412 -1.56354 -0.64708152 -0.010770805 -222.22945 0 372700 -222.22945 -222.22945 0.10687713 -0.060528588 0.10410127 0.27705871 -222.22945 0 372800 -222.22945 -222.22945 0.0010001638 -0.032752347 -0.0068690958 0.042621934 -222.22945 0 372900 -222.22945 -222.22945 -0.01207949 -0.0054259176 -0.017417189 -0.013395365 -222.22945 0 373000 -222.22945 -222.22945 0.0014044385 -0.0013624831 0.00031976637 0.0052560323 -222.22945 0 373100 -222.22945 -222.22945 3.7479635e-06 2.2822166e-05 4.8907621e-05 -6.0485896e-05 -222.22945 0 373200 -222.22945 -222.22945 1.4749972e-08 8.4184041e-09 1.6389021e-08 1.9442492e-08 -222.22945 0 373272 -222.22945 -222.22945 -5.8334971e-10 -1.2283863e-09 6.7303956e-10 -1.1947024e-09 -222.22945 0 Loop time of 10.8967 on 1 procs for 1020 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 = -222.226645928 -222.229445881 -222.229445881 Force two-norm initial, final = 0.714566 1.12143e-11 Force max component initial, final = 0.691089 3.51887e-12 Final line search alpha, max atom move = 1 3.51887e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3817 | 9.3817 | 9.3817 | 0.0 | 86.10 Neigh | 0.53693 | 0.53693 | 0.53693 | 0.0 | 4.93 Comm | 0.14468 | 0.14468 | 0.14468 | 0.0 | 1.33 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0022297 | 0.0022297 | 0.0022297 | 0.0 | 0.02 Other | | 0.8308 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 373272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373272 -222.27851 -222.27851 -62.715727 -10.947812 44.097727 -221.2971 -222.27851 0 373300 -222.27976 -222.27976 -14.132302 -21.520092 -15.426321 -5.4504922 -222.27976 0 373400 -222.27991 -222.27991 -3.3431429 -1.8400203 -5.1456932 -3.0437151 -222.27991 0 373500 -222.27992 -222.27992 -0.01617203 0.34780387 -0.013675119 -0.38264484 -222.27992 0 373600 -222.27992 -222.27992 -0.31626386 -1.2328662 0.18092097 0.10315367 -222.27992 0 373700 -222.27992 -222.27992 -0.12385085 -0.12925388 -0.30346072 0.061162039 -222.27992 0 373800 -222.27992 -222.27992 0.030510604 0.050658075 0.03834001 0.002533728 -222.27992 0 373900 -222.27992 -222.27992 0.00013360263 0.00036215941 -0.00019808719 0.00023673566 -222.27992 0 374000 -222.27992 -222.27992 -6.3631492e-06 -2.3012291e-07 -4.6177666e-06 -1.4241558e-05 -222.27992 0 374100 -222.27992 -222.27992 -6.5223652e-09 -6.0158786e-09 -5.0482819e-09 -8.502935e-09 -222.27992 0 374119 -222.27992 -222.27992 -3.64097e-10 -8.0537622e-09 -8.6757089e-09 1.563718e-08 -222.27992 0 Loop time of 9.73779 on 1 procs for 847 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.278505156 -222.279918028 -222.279918028 Force two-norm initial, final = 0.510708 4.92509e-11 Force max component initial, final = 0.488322 3.45086e-11 Final line search alpha, max atom move = 1 3.45086e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3751 | 8.3751 | 8.3751 | 0.0 | 86.01 Neigh | 0.5697 | 0.5697 | 0.5697 | 0.0 | 5.85 Comm | 0.23571 | 0.23571 | 0.23571 | 0.0 | 2.42 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.039232 | 0.039232 | 0.039232 | 0.0 | 0.40 Other | | 0.5176 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 374119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374119 -222.30297 -222.30297 -23.362623 -40.524829 61.454644 -91.017684 -222.30297 0 374200 -222.30325 -222.30325 -0.74300969 1.7510104 -0.31028975 -3.6697497 -222.30325 0 374300 -222.30326 -222.30326 -0.13872517 -0.22301635 -0.48876326 0.29560409 -222.30326 0 374400 -222.30326 -222.30326 -0.50972388 -0.75677355 -0.38095363 -0.39144447 -222.30326 0 374500 -222.30327 -222.30327 -0.071881396 -0.059567999 -0.082235202 -0.073840985 -222.30327 0 374600 -222.30327 -222.30327 -1.7908505e-05 0.0023041194 0.0032057424 -0.0055635873 -222.30327 0 374700 -222.30327 -222.30327 -2.2693475e-07 -8.078145e-07 -3.052685e-06 3.1796953e-06 -222.30327 0 374738 -222.30327 -222.30327 -1.0200809e-07 1.4233207e-06 -8.8300114e-07 -8.4634384e-07 -222.30327 0 Loop time of 6.71917 on 1 procs for 619 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 = -222.302971708 -222.303265237 -222.303265237 Force two-norm initial, final = 0.263448 1.23266e-08 Force max component initial, final = 0.20081 3.14021e-09 Final line search alpha, max atom move = 1 3.14021e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8905 | 5.8905 | 5.8905 | 0.0 | 87.67 Neigh | 0.28992 | 0.28992 | 0.28992 | 0.0 | 4.31 Comm | 0.10463 | 0.10463 | 0.10463 | 0.0 | 1.56 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.02 Other | | 0.4326 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 62 Dangerous builds = 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 : 374738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374738 -222.29728 -222.29728 -22.097446 -123.15719 58.521274 -1.6564233 -222.29728 0 374800 -222.29733 -222.29733 -0.16467795 -0.45900424 0.29927706 -0.33430668 -222.29733 0 374900 -222.29733 -222.29733 -0.045463783 -0.029876744 -0.072071666 -0.034442939 -222.29733 0 375000 -222.29733 -222.29733 -0.0049183201 -0.020376095 -0.030495352 0.036116486 -222.29733 0 375100 -222.29733 -222.29733 0.00037572517 0.0017655575 0.0026378153 -0.0032761973 -222.29733 0 375188 -222.29733 -222.29733 0.00023796212 0.0003238212 0.00014652398 0.00024354119 -222.29733 0 Loop time of 4.80545 on 1 procs for 450 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 = -222.297278524 -222.29732592 -222.29732592 Force two-norm initial, final = 0.301158 9.57006e-07 Force max component initial, final = 0.271702 7.14499e-07 Final line search alpha, max atom move = 1 7.14499e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2876 | 4.2876 | 4.2876 | 0.0 | 89.22 Neigh | 0.022572 | 0.022572 | 0.022572 | 0.0 | 0.47 Comm | 0.19489 | 0.19489 | 0.19489 | 0.0 | 4.06 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.02 Other | | 0.2993 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 375188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375188 -222.26624 -222.26624 16.041631 -147.60779 88.265382 107.4673 -222.26624 0 375200 -222.26667 -222.26667 -5.5529955 -9.7622775 -7.9697101 1.0730009 -222.26667 0 375300 -222.26675 -222.26675 -1.1458287 -3.3139389 -0.26612156 0.14257448 -222.26675 0 375400 -222.26675 -222.26675 -1.4463276 -0.93312401 -1.9435558 -1.4623028 -222.26675 0 375500 -222.26676 -222.26676 -3.1120374 -4.79323 -2.1892249 -2.3536573 -222.26676 0 375600 -222.26676 -222.26676 0.1213144 0.1476859 0.038284015 0.17797329 -222.26676 0 375700 -222.26676 -222.26676 0.0079305529 0.009508332 0.0051563958 0.009126931 -222.26676 0 375800 -222.26676 -222.26676 0.00079649163 0.00095311415 0.00027812266 0.0011582381 -222.26676 0 375860 -222.26676 -222.26676 0.00036296805 0.00060393905 5.1891363e-05 0.00043307374 -222.26676 0 Loop time of 7.35904 on 1 procs for 672 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.266242862 -222.266760412 -222.266760412 Force two-norm initial, final = 0.452612 1.64538e-06 Force max component initial, final = 0.325627 1.33272e-06 Final line search alpha, max atom move = 1 1.33272e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4019 | 6.4019 | 6.4019 | 0.0 | 86.99 Neigh | 0.30686 | 0.30686 | 0.30686 | 0.0 | 4.17 Comm | 0.090567 | 0.090567 | 0.090567 | 0.0 | 1.23 Output | 0.02066 | 0.02066 | 0.02066 | 0.0 | 0.28 Modify | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.02 Other | | 0.5376 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 375860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375860 -222.21585 -222.21585 63.169957 -139.82107 99.061 230.26994 -222.21585 0 375900 -222.21725 -222.21725 3.0476507 5.5484887 -3.1874102 6.7818735 -222.21725 0 376000 -222.21733 -222.21733 -3.3190139 -4.1104452 -2.106539 -3.7400573 -222.21733 0 376100 -222.21733 -222.21733 -1.4585288 -1.6932425 -0.91900899 -1.7633348 -222.21733 0 376200 -222.21733 -222.21733 -0.13722583 0.69932288 -0.16352663 -0.94747374 -222.21733 0 376300 -222.21733 -222.21733 0.12782355 0.22292273 0.1285515 0.03199644 -222.21733 0 376400 -222.21733 -222.21733 -0.072736124 -0.02250417 -0.067037263 -0.12866694 -222.21733 0 376500 -222.21733 -222.21733 -0.0087848215 -0.043665333 -0.028796215 0.046107084 -222.21733 0 376600 -222.21733 -222.21733 0.0056561347 0.037852505 0.0012505552 -0.022134656 -222.21733 0 376700 -222.21733 -222.21733 2.0571757e-05 1.4410877e-05 1.710508e-05 3.0199313e-05 -222.21733 0 376800 -222.21733 -222.21733 -1.4206072e-09 -4.1231513e-09 9.2543142e-09 -9.3929846e-09 -222.21733 0 376900 -222.21733 -222.21733 -3.7152097e-09 -6.6197507e-09 4.141652e-10 -4.9400436e-09 -222.21733 0 377000 -222.21733 -222.21733 -4.8301735e-10 -2.943648e-09 -4.4259887e-09 5.9205846e-09 -222.21733 0 377032 -222.21733 -222.21733 2.0719255e-10 1.4820166e-09 1.0210641e-09 -1.8815031e-09 -222.21733 0 Loop time of 12.605 on 1 procs for 1172 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.215850032 -222.217332887 -222.217332887 Force two-norm initial, final = 0.643694 6.95173e-12 Force max component initial, final = 0.508004 4.15044e-12 Final line search alpha, max atom move = 1 4.15044e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.136 | 11.136 | 11.136 | 0.0 | 88.34 Neigh | 0.31849 | 0.31849 | 0.31849 | 0.0 | 2.53 Comm | 0.18922 | 0.18922 | 0.18922 | 0.0 | 1.50 Output | 0.020806 | 0.020806 | 0.020806 | 0.0 | 0.17 Modify | 0.0025353 | 0.0025353 | 0.0025353 | 0.0 | 0.02 Other | | 0.9385 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 64 Dangerous builds = 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 : 377032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377032 -222.16712 -222.16712 64.267837 11.825931 -42.137515 223.1151 -222.16712 0 377100 -222.16839 -222.16839 -4.6420206 -5.3367896 1.5776475 -10.16692 -222.16839 0 377200 -222.16842 -222.16842 -0.44701234 -0.85323625 -0.20132049 -0.28648027 -222.16842 0 377300 -222.16842 -222.16842 0.47477693 1.246588 0.26953786 -0.091795066 -222.16842 0 377400 -222.16842 -222.16842 0.0071208015 -0.065971756 -0.008086542 0.095420702 -222.16842 0 377500 -222.16842 -222.16842 -0.13075303 -0.18259616 -0.14866794 -0.060995008 -222.16842 0 377600 -222.16842 -222.16842 -0.0023077532 -0.011259506 -0.024068677 0.028404923 -222.16842 0 377700 -222.16842 -222.16842 -0.015958876 -0.033798537 0.0071509502 -0.02122904 -222.16842 0 377800 -222.16842 -222.16842 -7.8094461e-05 -0.00062632868 -0.00054624712 0.00093829242 -222.16842 0 377852 -222.16842 -222.16842 -9.7647145e-07 -3.3864357e-06 -4.0859756e-06 4.542997e-06 -222.16842 0 Loop time of 8.95629 on 1 procs for 820 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.167123289 -222.168418273 -222.168418273 Force two-norm initial, final = 0.513696 2.05642e-08 Force max component initial, final = 0.492298 1.00233e-08 Final line search alpha, max atom move = 1 1.00233e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6839 | 7.6839 | 7.6839 | 0.0 | 85.79 Neigh | 0.32696 | 0.32696 | 0.32696 | 0.0 | 3.65 Comm | 0.28215 | 0.28215 | 0.28215 | 0.0 | 3.15 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0021446 | 0.0021446 | 0.0021446 | 0.0 | 0.02 Other | | 0.6608 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 377852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377852 -222.097 -222.097 70.767876 -155.41305 72.756719 294.95996 -222.097 0 377900 -222.09935 -222.09935 -10.470917 -9.9769872 -9.6267867 -11.808977 -222.09935 0 378000 -222.09946 -222.09946 3.1598631 6.743053 -1.3425209 4.0790571 -222.09946 0 378100 -222.09946 -222.09946 -0.31817157 -0.025215572 -0.68829044 -0.2410087 -222.09946 0 378200 -222.09946 -222.09946 -0.47733115 -0.86498967 0.029761749 -0.59676552 -222.09946 0 378300 -222.09946 -222.09946 0.0063103473 0.1348621 -0.043783587 -0.072147474 -222.09946 0 378400 -222.09946 -222.09946 -0.00060231672 0.026683418 -0.009498918 -0.01899145 -222.09946 0 378500 -222.09946 -222.09946 0.0029734282 0.027592825 -0.0011265346 -0.017546006 -222.09946 0 378600 -222.09946 -222.09946 0.00026571866 -0.00024747555 -0.00064162686 0.0016862584 -222.09946 0 378700 -222.09946 -222.09946 4.3443792e-05 6.3175967e-05 0.0001050706 -3.7915186e-05 -222.09946 0 378728 -222.09946 -222.09946 6.2518567e-06 -4.3657912e-08 -1.4571589e-05 3.3370817e-05 -222.09946 0 Loop time of 9.55942 on 1 procs for 876 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.097002495 -222.099464522 -222.099464522 Force two-norm initial, final = 0.769115 1.28525e-07 Force max component initial, final = 0.65093 7.36347e-08 Final line search alpha, max atom move = 1 7.36347e-08 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1872 | 8.1872 | 8.1872 | 0.0 | 85.65 Neigh | 0.35351 | 0.35351 | 0.35351 | 0.0 | 3.70 Comm | 0.17311 | 0.17311 | 0.17311 | 0.0 | 1.81 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.022205 | 0.022205 | 0.022205 | 0.0 | 0.23 Other | | 0.823 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378728 -222.02428 -222.02428 75.531253 -154.56615 69.569356 311.59055 -222.02428 0 378800 -222.02691 -222.02691 -9.3651458 -5.604089 -13.483743 -9.0076059 -222.02691 0 378900 -222.02695 -222.02695 -1.304292 -2.5017808 -1.0212805 -0.38981456 -222.02695 0 379000 -222.02695 -222.02695 -0.088603256 0.086425303 0.16650807 -0.51874314 -222.02695 0 379100 -222.02695 -222.02695 0.018580191 -0.06719074 -0.068174071 0.19110538 -222.02695 0 379200 -222.02695 -222.02695 0.025728971 0.094693318 -0.043057963 0.025551557 -222.02695 0 379300 -222.02695 -222.02695 0.064658034 0.023536151 0.029558134 0.14087982 -222.02695 0 379400 -222.02695 -222.02695 0.013956075 -0.010123582 0.011731626 0.040260181 -222.02695 0 379500 -222.02695 -222.02695 -0.021408754 -0.027176608 -0.013521764 -0.02352789 -222.02695 0 379529 -222.02695 -222.02695 0.00095625351 0.00068748802 0.0012235896 0.00095768286 -222.02695 0 Loop time of 8.70061 on 1 procs for 801 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 = -222.024283825 -222.026953504 -222.026953504 Force two-norm initial, final = 0.799827 4.22452e-06 Force max component initial, final = 0.687761 2.70098e-06 Final line search alpha, max atom move = 1 2.70098e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.805 | 7.805 | 7.805 | 0.0 | 89.71 Neigh | 0.29916 | 0.29916 | 0.29916 | 0.0 | 3.44 Comm | 0.11568 | 0.11568 | 0.11568 | 0.0 | 1.33 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0020759 | 0.0020759 | 0.0020759 | 0.0 | 0.02 Other | | 0.4784 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 379529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379529 -221.95454 -221.95454 73.679408 -143.75051 62.965045 301.82369 -221.95454 0 379600 -221.95693 -221.95693 -0.35456176 -0.65775662 -1.288745 0.88281636 -221.95693 0 379700 -221.95699 -221.95699 0.69889181 0.44594656 0.5994351 1.0512938 -221.95699 0 379800 -221.957 -221.957 0.47577256 0.77720931 0.37168474 0.27842364 -221.957 0 379900 -221.957 -221.957 -0.40603138 0.51435243 0.58965844 -2.322105 -221.957 0 380000 -221.957 -221.957 -0.016367453 0.002074983 -0.079628912 0.02845157 -221.957 0 380100 -221.957 -221.957 -0.011898616 -0.0014539234 -0.022740358 -0.011501565 -221.957 0 380200 -221.957 -221.957 -8.3300066e-05 0.0001170799 0.00041117413 -0.00077815423 -221.957 0 380300 -221.957 -221.957 -5.2072173e-05 2.7819359e-05 -0.00014730562 -3.6730257e-05 -221.957 0 380385 -221.957 -221.957 9.5024573e-09 -2.3872558e-08 -2.8808804e-08 8.1188734e-08 -221.957 0 Loop time of 9.23334 on 1 procs for 856 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.954543516 -221.956996206 -221.956996206 Force two-norm initial, final = 0.767271 1.99074e-10 Force max component initial, final = 0.66634 1.79223e-10 Final line search alpha, max atom move = 1 1.79223e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2519 | 8.2519 | 8.2519 | 0.0 | 89.37 Neigh | 0.23773 | 0.23773 | 0.23773 | 0.0 | 2.57 Comm | 0.22134 | 0.22134 | 0.22134 | 0.0 | 2.40 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0025616 | 0.0025616 | 0.0025616 | 0.0 | 0.03 Other | | 0.5196 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 380385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380385 -221.89233 -221.89233 66.591487 -125.24007 53.965851 271.04868 -221.89233 0 380400 -221.89395 -221.89395 -88.415856 -140.07617 -69.060648 -56.110747 -221.89395 0 380500 -221.89427 -221.89427 0.52456737 0.60041843 0.67432648 0.2989572 -221.89427 0 380600 -221.89428 -221.89428 -0.17943598 0.21818122 -0.38798076 -0.36850841 -221.89428 0 380700 -221.89428 -221.89428 -0.03825911 0.01583856 -0.10734303 -0.023272861 -221.89428 0 380800 -221.89428 -221.89428 0.0027581923 0.0039039692 -0.027871807 0.032242414 -221.89428 0 380900 -221.89428 -221.89428 -0.0006802121 0.0022003373 0.0024192486 -0.0066602222 -221.89428 0 381000 -221.89428 -221.89428 -0.00023421727 -0.00077055995 -0.00038330756 0.00045121569 -221.89428 0 381100 -221.89428 -221.89428 -0.00073212372 -0.0013146722 -0.001315661 0.00043396206 -221.89428 0 381197 -221.89428 -221.89428 3.2936946e-08 4.2419183e-08 2.6304821e-08 3.0086834e-08 -221.89428 0 Loop time of 8.87802 on 1 procs for 812 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.892326731 -221.894276392 -221.894276392 Force two-norm initial, final = 0.684462 1.68145e-10 Force max component initial, final = 0.598521 9.37031e-11 Final line search alpha, max atom move = 1 9.37031e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7991 | 7.7991 | 7.7991 | 0.0 | 87.85 Neigh | 0.21417 | 0.21417 | 0.21417 | 0.0 | 2.41 Comm | 0.24939 | 0.24939 | 0.24939 | 0.0 | 2.81 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.038355 | 0.038355 | 0.038355 | 0.0 | 0.43 Other | | 0.5767 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 381197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381197 -221.84083 -221.84083 55.666051 -101.22776 43.448556 224.77736 -221.84083 0 381200 -221.84099 -221.84099 -0.7193739 14.927659 -129.20035 112.11457 -221.84099 0 381300 -221.84214 -221.84214 0.117619 0.093242213 0.42646423 -0.16684944 -221.84214 0 381400 -221.84215 -221.84215 -0.084141612 -0.27335495 -0.93330313 0.95423324 -221.84215 0 381500 -221.84215 -221.84215 -0.014167172 0.011343036 0.0064674592 -0.060312009 -221.84215 0 381600 -221.84215 -221.84215 0.00074908591 -0.0024130458 0.0023064245 0.002353879 -221.84215 0 381664 -221.84215 -221.84215 3.6906776e-05 -0.0001182252 7.3333158e-05 0.00015561237 -221.84215 0 Loop time of 5.27509 on 1 procs for 467 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 = -221.840825007 -221.842154929 -221.842154929 Force two-norm initial, final = 0.564747 2.52176e-06 Force max component initial, final = 0.496441 5.48879e-07 Final line search alpha, max atom move = 1 5.48879e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4707 | 4.4707 | 4.4707 | 0.0 | 84.75 Neigh | 0.30722 | 0.30722 | 0.30722 | 0.0 | 5.82 Comm | 0.11933 | 0.11933 | 0.11933 | 0.0 | 2.26 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.02129 | 0.02129 | 0.02129 | 0.0 | 0.40 Other | | 0.3564 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 381664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381664 -221.80216 -221.80216 42.129206 -73.587172 32.071008 167.90378 -221.80216 0 381700 -221.80286 -221.80286 -0.58385847 17.358802 -11.980815 -7.1295627 -221.80286 0 381800 -221.80289 -221.80289 3.4288477 2.1638134 2.2890979 5.8336317 -221.80289 0 381900 -221.8029 -221.8029 -1.1197788 -0.42556666 -2.9750122 0.041242394 -221.8029 0 382000 -221.8029 -221.8029 -0.37078 -1.2581792 0.97578075 -0.82994156 -221.8029 0 382100 -221.8029 -221.8029 0.34191221 0.48151416 0.19681954 0.34740292 -221.8029 0 382200 -221.8029 -221.8029 0.0038433447 0.0085851079 0.0018850264 0.0010598999 -221.8029 0 382300 -221.8029 -221.8029 -1.1137416e-05 1.2592254e-05 5.9209453e-06 -5.1925448e-05 -221.8029 0 382400 -221.8029 -221.8029 7.9686903e-06 2.3812577e-05 -7.0194784e-06 7.1129725e-06 -221.8029 0 382500 -221.8029 -221.8029 -1.3490719e-09 -2.3638109e-09 -1.5162347e-09 -1.6717019e-10 -221.8029 0 382564 -221.8029 -221.8029 1.0583349e-10 5.4468069e-10 -7.0044821e-10 4.73268e-10 -221.8029 0 Loop time of 9.82455 on 1 procs for 900 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.802161619 -221.802902916 -221.802902916 Force two-norm initial, final = 0.419945 3.42364e-12 Force max component initial, final = 0.370891 1.54737e-12 Final line search alpha, max atom move = 1 1.54737e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7378 | 8.7378 | 8.7378 | 0.0 | 88.94 Neigh | 0.3055 | 0.3055 | 0.3055 | 0.0 | 3.11 Comm | 0.11654 | 0.11654 | 0.11654 | 0.0 | 1.19 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0018826 | 0.0018826 | 0.0018826 | 0.0 | 0.02 Other | | 0.6625 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 382564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382564 -221.77825 -221.77825 39.938167 -29.615519 24.720069 124.70995 -221.77825 0 382600 -221.77857 -221.77857 -14.186548 -31.752037 -14.619792 3.8121864 -221.77857 0 382700 -221.7786 -221.7786 -0.27804154 -0.21443137 -0.21585648 -0.40383677 -221.7786 0 382800 -221.7786 -221.7786 -0.013310692 -0.037258297 0.064688515 -0.067362293 -221.7786 0 382900 -221.7786 -221.7786 0.0006204351 -0.027999939 -0.0063771307 0.036238375 -221.7786 0 382994 -221.7786 -221.7786 -0.00033175368 -0.00081338946 0.00023558618 -0.00041745774 -221.7786 0 Loop time of 4.66043 on 1 procs for 430 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.77825015 -221.77859788 -221.77859788 Force two-norm initial, final = 0.293741 2.22225e-06 Force max component initial, final = 0.275512 1.79723e-06 Final line search alpha, max atom move = 1 1.79723e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0019 | 4.0019 | 4.0019 | 0.0 | 85.87 Neigh | 0.18445 | 0.18445 | 0.18445 | 0.0 | 3.96 Comm | 0.13348 | 0.13348 | 0.13348 | 0.0 | 2.86 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.02 Other | | 0.3396 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 382994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382994 -221.7702 -221.7702 15.901303 -11.353036 5.7648266 53.292117 -221.7702 0 383000 -221.77025 -221.77025 2.0912515 8.8982862 -2.6474699 0.022938131 -221.77025 0 383100 -221.77028 -221.77028 -0.33285322 -0.77949056 -0.54967533 0.33060622 -221.77028 0 383200 -221.77029 -221.77029 -0.023181981 -0.13332496 -0.069901924 0.13368095 -221.77029 0 383300 -221.77029 -221.77029 0.027711887 0.076946504 0.025524666 -0.019335508 -221.77029 0 383400 -221.77029 -221.77029 -0.021596163 -0.052076113 -0.049005811 0.036293434 -221.77029 0 383500 -221.77029 -221.77029 -0.00027477273 0.001024856 0.0020353508 -0.003884525 -221.77029 0 383528 -221.77029 -221.77029 0.003391898 0.006497796 0.0098525601 -0.0061746623 -221.77029 0 Loop time of 5.69602 on 1 procs for 534 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.770201803 -221.770285815 -221.770285815 Force two-norm initial, final = 0.123483 2.94537e-05 Force max component initial, final = 0.117748 2.17699e-05 Final line search alpha, max atom move = 1 2.17699e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0842 | 5.0842 | 5.0842 | 0.0 | 89.26 Neigh | 0.080449 | 0.080449 | 0.080449 | 0.0 | 1.41 Comm | 0.10322 | 0.10322 | 0.10322 | 0.0 | 1.81 Output | 0.020588 | 0.020588 | 0.020588 | 0.0 | 0.36 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.02 Other | | 0.4064 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 383528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383528 -221.77883 -221.77883 -2.2718034 24.507243 -0.40014103 -30.922512 -221.77883 0 383600 -221.77886 -221.77886 -1.0376782 -1.485079 -2.1627104 0.53475495 -221.77886 0 383700 -221.77886 -221.77886 0.078965555 0.51161642 -0.5520047 0.27728494 -221.77886 0 383800 -221.77886 -221.77886 -0.0067438174 0.28511934 -0.2701715 -0.03517929 -221.77886 0 383900 -221.77886 -221.77886 0.23044001 0.03643862 0.29089349 0.36398791 -221.77886 0 384000 -221.77886 -221.77886 -0.027565206 -0.0094357129 -0.030046022 -0.043213883 -221.77886 0 384100 -221.77886 -221.77886 -0.0018072798 -0.0010621369 -0.0037263341 -0.00063336845 -221.77886 0 384200 -221.77886 -221.77886 -1.895073e-05 -2.4369335e-05 -3.6869682e-05 4.3868254e-06 -221.77886 0 384300 -221.77886 -221.77886 1.4956809e-08 -2.0860494e-07 3.6039701e-07 -1.0692164e-07 -221.77886 0 384313 -221.77886 -221.77886 -2.6606764e-10 7.0782422e-10 -5.8724737e-10 -9.1877977e-10 -221.77886 0 Loop time of 8.39659 on 1 procs for 785 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.778828732 -221.778860193 -221.778860193 Force two-norm initial, final = 0.0888517 2.38895e-11 Force max component initial, final = 0.0683256 5.72958e-12 Final line search alpha, max atom move = 1 5.72958e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4327 | 7.4327 | 7.4327 | 0.0 | 88.52 Neigh | 0.10495 | 0.10495 | 0.10495 | 0.0 | 1.25 Comm | 0.20895 | 0.20895 | 0.20895 | 0.0 | 2.49 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0016925 | 0.0016925 | 0.0016925 | 0.0 | 0.02 Other | | 0.648 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384313 -221.80238 -221.80238 -24.878624 42.332187 -18.559797 -98.408262 -221.80238 0 384400 -221.80264 -221.80264 1.0090321 1.3910125 0.70940042 0.92668346 -221.80264 0 384500 -221.80265 -221.80265 0.30541496 0.4624346 0.32209265 0.13171763 -221.80265 0 384600 -221.80265 -221.80265 -0.52310568 -0.91162177 -0.52126198 -0.13643329 -221.80265 0 384700 -221.80265 -221.80265 0.012507791 0.036661484 -0.015107943 0.015969831 -221.80265 0 384800 -221.80265 -221.80265 -0.00042722223 -0.00037533053 -0.00037279759 -0.00053353856 -221.80265 0 384900 -221.80265 -221.80265 -7.6913544e-05 -8.4665781e-05 -0.00017073033 2.4655485e-05 -221.80265 0 385000 -221.80265 -221.80265 -1.6131701e-07 6.7127343e-07 -1.0504311e-06 -1.0479336e-07 -221.80265 0 385100 -221.80265 -221.80265 -2.9969744e-08 -1.0323789e-07 7.9296674e-08 -6.5968012e-08 -221.80265 0 385191 -221.80265 -221.80265 3.476514e-11 3.5728463e-10 -1.4826105e-09 1.2296212e-09 -221.80265 0 Loop time of 9.36987 on 1 procs for 878 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.802379775 -221.802646849 -221.802646849 Force two-norm initial, final = 0.245455 6.91523e-12 Force max component initial, final = 0.217438 3.27575e-12 Final line search alpha, max atom move = 1 3.27575e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2736 | 8.2736 | 8.2736 | 0.0 | 88.30 Neigh | 0.1493 | 0.1493 | 0.1493 | 0.0 | 1.59 Comm | 0.1974 | 0.1974 | 0.1974 | 0.0 | 2.11 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0024245 | 0.0024245 | 0.0024245 | 0.0 | 0.03 Other | | 0.7469 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 385191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385191 -221.83989 -221.83989 -39.103611 70.456918 -29.527373 -158.24038 -221.83989 0 385200 -221.84039 -221.84039 -82.077179 -133.03323 -62.989973 -50.208336 -221.84039 0 385300 -221.84057 -221.84057 -0.058712209 1.4839679 0.41396928 -2.0740738 -221.84057 0 385400 -221.84058 -221.84058 -1.8958157 -2.3876908 -1.3597681 -1.9399882 -221.84058 0 385500 -221.84058 -221.84058 -0.0022219774 -0.22720869 0.16033176 0.060211007 -221.84058 0 385600 -221.84058 -221.84058 0.30109498 0.3386338 -0.042458017 0.60710917 -221.84058 0 385700 -221.84058 -221.84058 0.017639068 0.00026350065 0.019358545 0.03329516 -221.84058 0 385800 -221.84058 -221.84058 6.0159621e-05 0.00020426049 8.7040286e-05 -0.00011082191 -221.84058 0 385900 -221.84058 -221.84058 -4.0746352e-07 1.7254227e-05 -2.3354359e-05 4.8777416e-06 -221.84058 0 385954 -221.84058 -221.84058 -6.2297654e-08 -7.1005081e-08 -3.9325687e-08 -7.6562194e-08 -221.84058 0 Loop time of 8.28357 on 1 procs for 763 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.839887979 -221.840578574 -221.840578574 Force two-norm initial, final = 0.396537 1.68134e-09 Force max component initial, final = 0.349613 3.82261e-10 Final line search alpha, max atom move = 1 3.82261e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8881 | 6.8881 | 6.8881 | 0.0 | 83.15 Neigh | 0.3675 | 0.3675 | 0.3675 | 0.0 | 4.44 Comm | 0.28626 | 0.28626 | 0.28626 | 0.0 | 3.46 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.021915 | 0.021915 | 0.021915 | 0.0 | 0.26 Other | | 0.7195 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 385954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385954 -221.89004 -221.89004 -37.834309 115.25072 -39.552741 -189.20091 -221.89004 0 386000 -221.89121 -221.89121 2.5204471 3.4288608 2.8874013 1.2450791 -221.89121 0 386100 -221.89126 -221.89126 -0.58421009 -0.57975757 -0.37782429 -0.79504842 -221.89126 0 386200 -221.89126 -221.89126 -0.079270163 0.34912504 -0.39239726 -0.19453827 -221.89126 0 386300 -221.89126 -221.89126 -0.038058363 -0.047609965 0.0038422305 -0.070407354 -221.89126 0 386400 -221.89126 -221.89126 0.0089941768 -0.012248414 -0.0012947529 0.040525697 -221.89126 0 386500 -221.89126 -221.89126 -0.0010298683 -0.0076947944 -0.0043189432 0.0089241328 -221.89126 0 386539 -221.89126 -221.89126 3.1982828e-05 -0.00042126117 0.00068809288 -0.00017088323 -221.89126 0 Loop time of 6.47309 on 1 procs for 585 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 = -221.890038654 -221.891258355 -221.891258355 Force two-norm initial, final = 0.508125 1.98622e-06 Force max component initial, final = 0.417967 1.51994e-06 Final line search alpha, max atom move = 1 1.51994e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6726 | 5.6726 | 5.6726 | 0.0 | 87.63 Neigh | 0.27888 | 0.27888 | 0.27888 | 0.0 | 4.31 Comm | 0.14562 | 0.14562 | 0.14562 | 0.0 | 2.25 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.02 Other | | 0.3747 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386539 -221.95166 -221.95166 -62.724931 129.06978 -61.937386 -255.30719 -221.95166 0 386600 -221.95347 -221.95347 -4.1068346 1.1913221 -9.5257092 -3.9861166 -221.95347 0 386700 -221.95351 -221.95351 -5.832407 -5.8785198 -7.2641806 -4.3545204 -221.95351 0 386800 -221.95352 -221.95352 0.041465057 0.066225134 0.036630673 0.021539364 -221.95352 0 386900 -221.95352 -221.95352 -0.0013858767 -0.028742689 0.030770847 -0.0061857882 -221.95352 0 387000 -221.95352 -221.95352 -6.4294321e-06 0.00024756382 -0.00016102443 -0.00010582768 -221.95352 0 387100 -221.95352 -221.95352 -2.2285366e-07 -7.5862507e-07 -4.8866945e-07 5.7873355e-07 -221.95352 0 387200 -221.95352 -221.95352 1.0135459e-08 2.4766025e-08 8.6528258e-10 4.7750692e-09 -221.95352 0 387247 -221.95352 -221.95352 -7.6375073e-10 -4.7234778e-09 4.5836172e-09 -2.1513916e-09 -221.95352 0 Loop time of 7.84495 on 1 procs for 708 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.951664866 -221.953515743 -221.953515743 Force two-norm initial, final = 0.659573 1.54003e-11 Force max component initial, final = 0.563914 1.0429e-11 Final line search alpha, max atom move = 1 1.0429e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6539 | 6.6539 | 6.6539 | 0.0 | 84.82 Neigh | 0.55102 | 0.55102 | 0.55102 | 0.0 | 7.02 Comm | 0.13272 | 0.13272 | 0.13272 | 0.0 | 1.69 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 0.02 Other | | 0.5056 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 387247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387247 -222.02196 -222.02196 -70.695737 144.95155 -70.86318 -286.17558 -222.02196 0 387300 -222.02422 -222.02422 0.40462492 0.79506859 -13.994708 14.413515 -222.02422 0 387400 -222.02431 -222.02431 -0.0065723484 -0.52274465 1.1358046 -0.63277699 -222.02431 0 387500 -222.02432 -222.02432 0.13921515 0.31165456 0.06695028 0.039040601 -222.02432 0 387600 -222.02432 -222.02432 -0.12295278 0.38721657 -0.89002882 0.1339539 -222.02432 0 387700 -222.02432 -222.02432 -0.0047142458 -0.026323073 0.032189536 -0.0200092 -222.02432 0 387800 -222.02432 -222.02432 -0.033964085 -0.039417789 -0.028567565 -0.0339069 -222.02432 0 387875 -222.02432 -222.02432 0.00059503019 0.00037054508 0.00043846921 0.00097607627 -222.02432 0 Loop time of 6.92134 on 1 procs for 628 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 = -222.021961448 -222.024315966 -222.024315966 Force two-norm initial, final = 0.740115 1.10896e-05 Force max component initial, final = 0.631976 2.45268e-06 Final line search alpha, max atom move = 1 2.45268e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9378 | 5.9378 | 5.9378 | 0.0 | 85.79 Neigh | 0.39468 | 0.39468 | 0.39468 | 0.0 | 5.70 Comm | 0.13136 | 0.13136 | 0.13136 | 0.0 | 1.90 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.02 Other | | 0.4561 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 387875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387875 -222.09578 -222.09578 -73.098732 142.54143 -65.19344 -296.64418 -222.09578 0 387900 -222.09808 -222.09808 -4.2809605 -5.6502648 -5.3497885 -1.8428283 -222.09808 0 388000 -222.09834 -222.09834 0.031680357 -1.6294827 1.5802792 0.14424456 -222.09834 0 388100 -222.09834 -222.09834 0.21145847 -1.2637691 0.40273303 1.4954115 -222.09834 0 388200 -222.09835 -222.09835 0.14291902 0.30334334 1.5052211 -1.3798074 -222.09835 0 388300 -222.09835 -222.09835 0.077800519 0.079124326 0.20010188 -0.045824649 -222.09835 0 388400 -222.09835 -222.09835 0.013110254 0.015281801 0.018542872 0.0055060904 -222.09835 0 388500 -222.09835 -222.09835 0.00054296494 0.00073180338 0.00046561618 0.00043147526 -222.09835 0 388542 -222.09835 -222.09835 8.1144548e-07 -3.9803095e-09 2.2444933e-07 2.2138674e-06 -222.09835 0 Loop time of 7.34437 on 1 procs for 667 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.095775242 -222.098348103 -222.098348103 Force two-norm initial, final = 0.756336 1.69018e-08 Force max component initial, final = 0.654957 4.88855e-09 Final line search alpha, max atom move = 1 4.88855e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3583 | 6.3583 | 6.3583 | 0.0 | 86.57 Neigh | 0.34148 | 0.34148 | 0.34148 | 0.0 | 4.65 Comm | 0.19042 | 0.19042 | 0.19042 | 0.0 | 2.59 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.021765 | 0.021765 | 0.021765 | 0.0 | 0.30 Other | | 0.4322 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388542 -222.16655 -222.16655 -68.83736 144.3519 -68.568973 -282.29501 -222.16655 0 388600 -222.16884 -222.16884 0.15162895 -1.2253802 3.6794169 -1.9991498 -222.16884 0 388700 -222.16894 -222.16894 0.47093903 0.40947538 0.80829356 0.19504817 -222.16894 0 388800 -222.16894 -222.16894 0.18402158 0.063594303 0.49378188 -0.0053114445 -222.16894 0 388900 -222.16894 -222.16894 0.00025081894 -0.00016938229 0.0071973946 -0.0062755555 -222.16894 0 389000 -222.16894 -222.16894 -0.00013673722 -0.0017459125 -0.0013162939 0.0026519948 -222.16894 0 389100 -222.16894 -222.16894 -1.8780099e-06 8.9303316e-06 2.1344573e-05 -3.5908934e-05 -222.16894 0 389162 -222.16894 -222.16894 -1.0623725e-05 -1.60029e-06 -1.5728301e-05 -1.4542584e-05 -222.16894 0 Loop time of 6.84561 on 1 procs for 620 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.166550663 -222.168943545 -222.168943545 Force two-norm initial, final = 0.730983 4.76555e-08 Force max component initial, final = 0.623143 3.47171e-08 Final line search alpha, max atom move = 1 3.47171e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8326 | 5.8326 | 5.8326 | 0.0 | 85.20 Neigh | 0.35166 | 0.35166 | 0.35166 | 0.0 | 5.14 Comm | 0.11145 | 0.11145 | 0.11145 | 0.0 | 1.63 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.04197 | 0.04197 | 0.04197 | 0.0 | 0.61 Other | | 0.5078 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 102 Dangerous builds = 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 : 389162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389162 -222.22704 -222.22704 -57.72841 135.96584 -68.347937 -240.80313 -222.22704 0 389200 -222.22873 -222.22873 11.666802 31.054353 -5.5663608 9.512413 -222.22873 0 389300 -222.22883 -222.22883 1.3595616 2.447513 0.15242115 1.4787508 -222.22883 0 389400 -222.22883 -222.22883 0.4556696 -0.3063214 0.61818049 1.0551497 -222.22883 0 389500 -222.22883 -222.22883 0.70346808 0.88783158 0.093378667 1.129194 -222.22883 0 389600 -222.22883 -222.22883 0.2072802 -0.053076505 0.51048651 0.16443061 -222.22883 0 389700 -222.22883 -222.22883 0.11086087 0.066212578 0.2397552 0.026614822 -222.22883 0 389800 -222.22883 -222.22883 0.014811682 -0.0044870938 0.028439836 0.020482305 -222.22883 0 389900 -222.22883 -222.22883 0.0012694309 0.0021398323 0.00047552211 0.0011929383 -222.22883 0 390000 -222.22883 -222.22883 0.0002434948 0.0004934312 0.0002981128 -6.1059602e-05 -222.22883 0 390030 -222.22883 -222.22883 3.9848766e-06 2.6604614e-07 1.1401351e-05 2.8723278e-07 -222.22883 0 Loop time of 9.45873 on 1 procs for 868 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.227037707 -222.228831235 -222.228831235 Force two-norm initial, final = 0.641368 3.39128e-08 Force max component initial, final = 0.53145 2.51624e-08 Final line search alpha, max atom move = 1 2.51624e-08 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2498 | 8.2498 | 8.2498 | 0.0 | 87.22 Neigh | 0.41366 | 0.41366 | 0.41366 | 0.0 | 4.37 Comm | 0.19327 | 0.19327 | 0.19327 | 0.0 | 2.04 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0018041 | 0.0018041 | 0.0018041 | 0.0 | 0.02 Other | | 0.5999 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390030 -222.26987 -222.26987 -33.199212 139.85432 -71.284265 -168.16769 -222.26987 0 390100 -222.27077 -222.27077 -8.5138968 -3.8830179 -14.979074 -6.6795985 -222.27077 0 390200 -222.2708 -222.2708 1.2227307 1.093232 2.0129639 0.56199613 -222.2708 0 390300 -222.2708 -222.2708 -0.23964324 -0.34911676 -0.0090816578 -0.36073131 -222.2708 0 390400 -222.2708 -222.2708 -0.184187 -0.054581148 -0.4439571 -0.054022738 -222.2708 0 390500 -222.2708 -222.2708 0.0033214394 0.012455644 0.02278663 -0.025277956 -222.2708 0 390539 -222.2708 -222.2708 -0.0011802127 -0.0020355755 0.00049466732 -0.0019997299 -222.2708 0 Loop time of 5.77491 on 1 procs for 509 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.269866363 -222.270797154 -222.270797154 Force two-norm initial, final = 0.515602 6.52991e-06 Force max component initial, final = 0.371085 4.49016e-06 Final line search alpha, max atom move = 1 4.49016e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7423 | 4.7423 | 4.7423 | 0.0 | 82.12 Neigh | 0.42052 | 0.42052 | 0.42052 | 0.0 | 7.28 Comm | 0.15904 | 0.15904 | 0.15904 | 0.0 | 2.75 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.02 Other | | 0.4518 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 390539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390539 -222.28932 -222.28932 -31.578606 59.358208 -56.439579 -97.654446 -222.28932 0 390600 -222.28958 -222.28958 -0.78656432 -1.8664355 -1.6287153 1.1354579 -222.28958 0 390700 -222.28959 -222.28959 0.91180587 -0.57984747 2.2171648 1.0981003 -222.28959 0 390800 -222.28959 -222.28959 -0.19439095 -1.0541724 0.68987491 -0.21887539 -222.28959 0 390900 -222.28959 -222.28959 -0.0034525081 0.03779624 -0.0081068293 -0.040046936 -222.28959 0 391000 -222.28959 -222.28959 3.8059599e-05 7.7053796e-05 -0.0001659443 0.0002030693 -222.28959 0 391033 -222.28959 -222.28959 -3.4384977e-05 -0.00010033684 -3.6330843e-05 3.351275e-05 -222.28959 0 Loop time of 5.40038 on 1 procs for 494 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.289318873 -222.2895913 -222.2895913 Force two-norm initial, final = 0.285138 1.92797e-06 Force max component initial, final = 0.215468 4.82681e-07 Final line search alpha, max atom move = 1 4.82681e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7834 | 4.7834 | 4.7834 | 0.0 | 88.57 Neigh | 0.13125 | 0.13125 | 0.13125 | 0.0 | 2.43 Comm | 0.11604 | 0.11604 | 0.11604 | 0.0 | 2.15 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.00 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.02 Other | | 0.3685 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 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 : 391033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391033 -222.28039 -222.28039 -4.3489754 7.5312695 -35.069978 14.491783 -222.28039 0 391100 -222.28046 -222.28046 2.1017641 -0.50306137 -0.79435235 7.6027061 -222.28046 0 391200 -222.28046 -222.28046 0.029985217 -0.028473741 0.032826754 0.085602638 -222.28046 0 391300 -222.28046 -222.28046 -0.8892392 -0.44077016 -1.164359 -1.0625885 -222.28046 0 391400 -222.28046 -222.28046 -0.074467355 -0.14291112 -0.18299844 0.1025075 -222.28046 0 391500 -222.28046 -222.28046 -0.14366406 -0.17125598 -0.10771594 -0.15202027 -222.28046 0 391600 -222.28046 -222.28046 0.0030510709 0.0064692774 0.0093951197 -0.0067111845 -222.28046 0 391700 -222.28046 -222.28046 0.0099173083 0.014056337 0.0081516227 0.0075439649 -222.28046 0 391800 -222.28046 -222.28046 -0.00014675715 -0.0016709988 0.00020370305 0.0010270243 -222.28046 0 391900 -222.28046 -222.28046 -6.8262447e-06 -4.143262e-06 -2.4726946e-06 -1.3862778e-05 -222.28046 0 392000 -222.28046 -222.28046 -1.2124657e-08 -2.9730899e-08 6.5899241e-09 -1.3232996e-08 -222.28046 0 392012 -222.28046 -222.28046 -6.6050396e-10 -1.2625111e-09 -4.6833995e-10 -2.5066085e-10 -222.28046 0 Loop time of 10.3378 on 1 procs for 979 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.280392263 -222.280464924 -222.280464924 Force two-norm initial, final = 0.0886861 3.64229e-12 Force max component initial, final = 0.0773734 2.78532e-12 Final line search alpha, max atom move = 1 2.78532e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1025 | 9.1025 | 9.1025 | 0.0 | 88.05 Neigh | 0.075897 | 0.075897 | 0.075897 | 0.0 | 0.73 Comm | 0.21554 | 0.21554 | 0.21554 | 0.0 | 2.09 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.022437 | 0.022437 | 0.022437 | 0.0 | 0.22 Other | | 0.9211 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 392012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392012 -222.24303 -222.24303 50.54391 -1.7180944 -19.680163 173.02999 -222.24303 0 392100 -222.24384 -222.24384 4.9399571 5.710477 5.5296268 3.5797674 -222.24384 0 392200 -222.24385 -222.24385 -0.11073152 -0.041444052 -0.18090174 -0.10984877 -222.24385 0 392300 -222.24385 -222.24385 0.53639767 1.7874638 -0.46289946 0.2846287 -222.24385 0 392400 -222.24386 -222.24386 -0.045601568 0.10657832 -0.076154978 -0.16722804 -222.24386 0 392500 -222.24386 -222.24386 0.0032888558 0.0088038042 0.062131997 -0.061069234 -222.24386 0 392600 -222.24386 -222.24386 -0.0001473796 0.0065336756 0.0022985998 -0.0092744142 -222.24386 0 392700 -222.24386 -222.24386 2.3188226e-05 0.0016983408 -0.00076132 -0.00086745612 -222.24386 0 392800 -222.24386 -222.24386 -9.8213418e-06 -3.0011341e-06 -1.643122e-05 -1.0031671e-05 -222.24386 0 392900 -222.24386 -222.24386 1.8969349e-07 2.2833891e-07 1.2460245e-07 2.1613911e-07 -222.24386 0 393000 -222.24386 -222.24386 6.601373e-10 1.0584462e-10 -8.4340629e-10 2.7179736e-09 -222.24386 0 393100 -222.24386 -222.24386 -1.8429009e-09 -6.5534686e-09 -1.6432699e-09 2.6680357e-09 -222.24386 0 393102 -222.24386 -222.24386 -3.4757522e-10 1.1065165e-10 -4.0831312e-10 -7.4506417e-10 -222.24386 0 Loop time of 11.7684 on 1 procs for 1090 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.243027048 -222.243855509 -222.243855509 Force two-norm initial, final = 0.393812 3.62821e-12 Force max component initial, final = 0.381752 1.64371e-12 Final line search alpha, max atom move = 1 1.64371e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.201 | 10.201 | 10.201 | 0.0 | 86.68 Neigh | 0.34925 | 0.34925 | 0.34925 | 0.0 | 2.97 Comm | 0.23937 | 0.23937 | 0.23937 | 0.0 | 2.03 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.022621 | 0.022621 | 0.022621 | 0.0 | 0.19 Other | | 0.9555 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 393102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393102 -222.17981 -222.17981 77.018604 -44.707319 -5.1253035 280.88843 -222.17981 0 393200 -222.18189 -222.18189 -1.603446 0.52503579 -2.3289804 -3.0063932 -222.18189 0 393300 -222.18189 -222.18189 -0.9276145 -0.83710426 0.16084607 -2.1065853 -222.18189 0 393400 -222.18191 -222.18191 -0.15136523 -0.66242258 0.069171661 0.13915522 -222.18191 0 393500 -222.18191 -222.18191 -0.0063783832 0.016178449 0.11473221 -0.15004581 -222.18191 0 393600 -222.18191 -222.18191 -0.023464907 -0.031703517 0.011030123 -0.049721326 -222.18191 0 393700 -222.18191 -222.18191 -0.00074690124 -0.0022661106 -0.0034060929 0.0034314998 -222.18191 0 393800 -222.18191 -222.18191 -0.0055264118 -0.0068630371 -0.0038846047 -0.0058315937 -222.18191 0 393900 -222.18191 -222.18191 -2.5050815e-05 -0.00010640024 -0.00014786424 0.00017911204 -222.18191 0 394000 -222.18191 -222.18191 -3.8544178e-08 -2.3926316e-07 -7.6092533e-08 1.9972316e-07 -222.18191 0 394100 -222.18191 -222.18191 -2.8801959e-09 3.7861659e-09 -6.6016393e-09 -5.8251143e-09 -222.18191 0 394150 -222.18191 -222.18191 -1.3443662e-09 -2.047134e-09 -7.209445e-10 -1.2650201e-09 -222.18191 0 Loop time of 11.41 on 1 procs for 1048 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 = -222.179813971 -222.181910627 -222.181910627 Force two-norm initial, final = 0.643411 7.3161e-12 Force max component initial, final = 0.619796 4.51861e-12 Final line search alpha, max atom move = 1 4.51861e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9582 | 9.9582 | 9.9582 | 0.0 | 87.28 Neigh | 0.49428 | 0.49428 | 0.49428 | 0.0 | 4.33 Comm | 0.16591 | 0.16591 | 0.16591 | 0.0 | 1.45 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0026689 | 0.0026689 | 0.0026689 | 0.0 | 0.02 Other | | 0.7886 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 105 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394150 -222.09688 -222.09688 84.857991 -87.333661 -4.1386306 346.04626 -222.09688 0 394200 -222.10008 -222.10008 10.879083 23.608635 -7.0248534 16.053468 -222.10008 0 394300 -222.10019 -222.10019 -0.46629853 -1.0504564 0.47972494 -0.8281641 -222.10019 0 394400 -222.1002 -222.1002 1.7107772 2.5891016 0.93378823 1.6094417 -222.1002 0 394500 -222.1002 -222.1002 -0.087092145 -0.18557854 0.083699688 -0.15939758 -222.1002 0 394600 -222.1002 -222.1002 0.0011540532 0.001589531 -0.0050268351 0.0068994638 -222.1002 0 394700 -222.1002 -222.1002 0.00021107325 0.00024370834 0.00016627574 0.00022323566 -222.1002 0 394800 -222.1002 -222.1002 9.6117811e-08 5.8547996e-07 2.486891e-07 -5.4581563e-07 -222.1002 0 394846 -222.1002 -222.1002 2.3014793e-07 2.3873643e-07 2.8536622e-07 1.6634113e-07 -222.1002 0 Loop time of 7.51882 on 1 procs for 696 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.096882518 -222.100195413 -222.100195413 Force two-norm initial, final = 0.808548 1.05525e-09 Force max component initial, final = 0.76372 6.29911e-10 Final line search alpha, max atom move = 1 6.29911e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7069 | 6.7069 | 6.7069 | 0.0 | 89.20 Neigh | 0.25536 | 0.25536 | 0.25536 | 0.0 | 3.40 Comm | 0.13259 | 0.13259 | 0.13259 | 0.0 | 1.76 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.021786 | 0.021786 | 0.021786 | 0.0 | 0.29 Other | | 0.4019 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 394846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394846 -222.00204 -222.00204 92.182288 -127.70008 4.3868504 399.8601 -222.00204 0 394900 -222.00603 -222.00603 10.623667 19.854282 7.1314154 4.8853022 -222.00603 0 395000 -222.00631 -222.00631 -3.4440551 2.8342396 -6.3656757 -6.8007294 -222.00631 0 395100 -222.00632 -222.00632 -0.50395244 -0.50289344 -0.43541892 -0.57354496 -222.00632 0 395200 -222.00632 -222.00632 0.023932135 0.072736567 0.039696729 -0.04063689 -222.00632 0 395300 -222.00632 -222.00632 -0.0020398689 0.026544085 -0.029674297 -0.002989395 -222.00632 0 395385 -222.00632 -222.00632 1.9630016e-05 -1.5816023e-05 1.281688e-05 6.188919e-05 -222.00632 0 Loop time of 6.19499 on 1 procs for 539 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 = -222.002035597 -222.006320591 -222.006320591 Force two-norm initial, final = 0.949768 5.09292e-07 Force max component initial, final = 0.882685 1.36597e-07 Final line search alpha, max atom move = 1 1.36597e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3644 | 5.3644 | 5.3644 | 0.0 | 86.59 Neigh | 0.31348 | 0.31348 | 0.31348 | 0.0 | 5.06 Comm | 0.13017 | 0.13017 | 0.13017 | 0.0 | 2.10 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.02 Other | | 0.3856 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 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 : 395385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395385 -221.90437 -221.90437 83.158192 -158.97902 6.4542663 401.99933 -221.90437 0 395400 -221.90813 -221.90813 6.3030332 -24.568808 17.71231 25.765598 -221.90813 0 395500 -221.90877 -221.90877 2.9841425 6.5091497 5.8458425 -3.4025646 -221.90877 0 395600 -221.90881 -221.90881 1.3736354 0.3988978 1.2817045 2.4403041 -221.90881 0 395700 -221.90881 -221.90881 -0.18882574 -0.99574703 -0.31295231 0.74222213 -221.90881 0 395800 -221.90881 -221.90881 -0.034053902 0.0034957018 -0.057890687 -0.047766719 -221.90881 0 395900 -221.90881 -221.90881 -0.085913456 -0.0019146446 -0.093494358 -0.16233137 -221.90881 0 396000 -221.90881 -221.90881 -0.0018748328 -0.0014455728 -0.0017798385 -0.0023990872 -221.90881 0 396100 -221.90881 -221.90881 -5.8580376e-05 7.387402e-05 6.9461351e-05 -0.0003190765 -221.90881 0 396167 -221.90881 -221.90881 -3.9629461e-09 1.372298e-06 1.3879003e-06 -2.7720871e-06 -221.90881 0 Loop time of 8.70818 on 1 procs for 782 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -221.904366112 -221.908808377 -221.908808377 Force two-norm initial, final = 0.978685 1.18695e-08 Force max component initial, final = 0.887631 6.11982e-09 Final line search alpha, max atom move = 0.5 3.05991e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3771 | 7.3771 | 7.3771 | 0.0 | 84.71 Neigh | 0.46571 | 0.46571 | 0.46571 | 0.0 | 5.35 Comm | 0.22836 | 0.22836 | 0.22836 | 0.0 | 2.62 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.042391 | 0.042391 | 0.042391 | 0.0 | 0.49 Other | | 0.5944 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 137 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 : 396167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396167 -221.80947 -221.80947 88.368773 -147.90411 12.67083 400.3396 -221.80947 0 396200 -221.81351 -221.81351 2.7327279 9.0498087 -1.9671558 1.1155306 -221.81351 0 396300 -221.81377 -221.81377 2.8825867 4.0927863 11.478877 -6.9239033 -221.81377 0 396400 -221.81378 -221.81378 0.20846586 -0.30273217 0.68131228 0.24681746 -221.81378 0 396500 -221.81378 -221.81378 -0.21871567 -0.015596468 -0.395228 -0.24532254 -221.81378 0 396600 -221.81378 -221.81378 0.23805899 0.51733202 -0.0081253384 0.20497028 -221.81378 0 396700 -221.81378 -221.81378 0.030417423 0.033962039 0.04467776 0.012612469 -221.81378 0 396800 -221.81378 -221.81378 -0.13736123 -0.15740444 -0.21896664 -0.035712601 -221.81378 0 396900 -221.81378 -221.81378 0.0069973853 0.023223079 0.022210407 -0.02444133 -221.81378 0 397000 -221.81378 -221.81378 7.3101776e-05 5.8440949e-05 9.5949717e-05 6.4914662e-05 -221.81378 0 397006 -221.81378 -221.81378 7.1864639e-05 6.4520458e-05 2.0521164e-05 0.00013055229 -221.81378 0 Loop time of 9.31933 on 1 procs for 839 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 = -221.809474346 -221.813776045 -221.813776045 Force two-norm initial, final = 0.966779 3.94942e-07 Force max component initial, final = 0.88418 2.88295e-07 Final line search alpha, max atom move = 1 2.88295e-07 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8612 | 7.8612 | 7.8612 | 0.0 | 84.35 Neigh | 0.50585 | 0.50585 | 0.50585 | 0.0 | 5.43 Comm | 0.16414 | 0.16414 | 0.16414 | 0.0 | 1.76 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0017037 | 0.0017037 | 0.0017037 | 0.0 | 0.02 Other | | 0.7862 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 397006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397006 -221.72225 -221.72225 95.071936 -127.41609 18.738871 393.89303 -221.72225 0 397100 -221.72611 -221.72611 -2.5041726 -5.3682372 -9.6981835 7.5539029 -221.72611 0 397200 -221.72615 -221.72615 0.89428368 1.2731359 1.345178 0.064537076 -221.72615 0 397300 -221.72615 -221.72615 0.1924589 -0.04641349 0.39710705 0.22668313 -221.72615 0 397400 -221.72615 -221.72615 0.32816576 0.37100425 0.24708983 0.36640321 -221.72615 0 397500 -221.72615 -221.72615 -0.087304918 -0.15025951 -0.29313537 0.18148012 -221.72615 0 397600 -221.72615 -221.72615 -0.024004358 -0.024710203 0.14297423 -0.1902771 -221.72615 0 397700 -221.72615 -221.72615 0.047022638 0.041172062 0.015972855 0.083922998 -221.72615 0 397783 -221.72615 -221.72615 -0.0068033439 0.0049249786 -0.0019047502 -0.02343026 -221.72615 0 Loop time of 8.57533 on 1 procs for 777 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.722253816 -221.726149814 -221.726149814 Force two-norm initial, final = 0.937123 5.32962e-05 Force max component initial, final = 0.87017 5.17558e-05 Final line search alpha, max atom move = 1 5.17558e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.247 | 7.247 | 7.247 | 0.0 | 84.51 Neigh | 0.58985 | 0.58985 | 0.58985 | 0.0 | 6.88 Comm | 0.1702 | 0.1702 | 0.1702 | 0.0 | 1.98 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0015626 | 0.0015626 | 0.0015626 | 0.0 | 0.02 Other | | 0.5665 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 397783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397783 -221.64591 -221.64591 84.350527 -113.9913 18.292941 348.74994 -221.64591 0 397800 -221.64846 -221.64846 -6.349876 -2.5695349 2.2505276 -18.730621 -221.64846 0 397900 -221.64891 -221.64891 -1.0321089 0.3901036 -0.31900344 -3.1674269 -221.64891 0 398000 -221.64892 -221.64892 -0.84197823 -2.0572678 -1.0828476 0.61418071 -221.64892 0 398100 -221.64892 -221.64892 1.2657936 2.6878489 -0.92910034 2.0386324 -221.64892 0 398200 -221.64893 -221.64893 -0.031552249 0.019511037 -0.03599758 -0.078170205 -221.64893 0 398300 -221.64893 -221.64893 -0.095747934 -0.18715464 -0.083435439 -0.016653722 -221.64893 0 398400 -221.64893 -221.64893 -0.0011550977 -0.0010156464 -0.0018726132 -0.00057703341 -221.64893 0 398500 -221.64893 -221.64893 -4.6833286e-06 -1.6972787e-05 -1.6132214e-05 1.9055015e-05 -221.64893 0 398600 -221.64893 -221.64893 -2.4039404e-08 1.9286577e-07 -2.8343322e-07 1.8449242e-08 -221.64893 0 398700 -221.64893 -221.64893 -4.3482943e-09 -4.8879912e-09 -1.1655055e-09 -6.9913863e-09 -221.64893 0 398716 -221.64893 -221.64893 1.1210028e-08 -1.9499963e-08 4.1484439e-08 1.1645607e-08 -221.64893 0 Loop time of 10.1589 on 1 procs for 933 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 = -221.645907487 -221.648925172 -221.648925172 Force two-norm initial, final = 0.830563 1.04878e-10 Force max component initial, final = 0.770659 9.16882e-11 Final line search alpha, max atom move = 1 9.16882e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6745 | 8.6745 | 8.6745 | 0.0 | 85.39 Neigh | 0.42612 | 0.42612 | 0.42612 | 0.0 | 4.19 Comm | 0.27621 | 0.27621 | 0.27621 | 0.0 | 2.72 Output | 0.0207 | 0.0207 | 0.0207 | 0.0 | 0.20 Modify | 0.02377 | 0.02377 | 0.02377 | 0.0 | 0.23 Other | | 0.7375 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398716 -221.58244 -221.58244 70.67984 -95.342618 16.400445 290.98169 -221.58244 0 398800 -221.58451 -221.58451 -1.530003 -9.0392123 1.5671888 2.8820146 -221.58451 0 398900 -221.58453 -221.58453 -0.15352385 0.14784956 -0.87927309 0.27085197 -221.58453 0 399000 -221.58453 -221.58453 -0.03124974 -0.1483381 -0.24579339 0.30038227 -221.58453 0 399100 -221.58453 -221.58453 0.16040696 -0.24272763 0.51034682 0.2136017 -221.58453 0 399200 -221.58453 -221.58453 -0.0076386688 0.00020958924 -0.025669109 0.0025435133 -221.58453 0 399300 -221.58453 -221.58453 -0.0048556806 -0.0081873507 -0.014322214 0.0079425228 -221.58453 0 399400 -221.58453 -221.58453 -0.0042979609 -0.014804915 -0.0042434784 0.0061545112 -221.58453 0 399463 -221.58453 -221.58453 0.00010027123 0.001437631 0.0012291915 -0.0023660088 -221.58453 0 Loop time of 8.13871 on 1 procs for 747 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 = -221.582443475 -221.584529191 -221.584529191 Force two-norm initial, final = 0.69319 6.7136e-06 Force max component initial, final = 0.64317 5.22939e-06 Final line search alpha, max atom move = 1 5.22939e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.165 | 7.165 | 7.165 | 0.0 | 88.04 Neigh | 0.24584 | 0.24584 | 0.24584 | 0.0 | 3.02 Comm | 0.13751 | 0.13751 | 0.13751 | 0.0 | 1.69 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 0.02 Other | | 0.5885 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 399463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399463 -221.53329 -221.53329 55.061716 -73.112262 13.54007 224.75734 -221.53329 0 399500 -221.53443 -221.53443 -8.226016 4.8880558 -11.283155 -18.282948 -221.53443 0 399600 -221.53453 -221.53453 -0.14432562 0.32580833 0.95867183 -1.717457 -221.53453 0 399700 -221.53453 -221.53453 -0.11379351 0.27849073 -0.078399609 -0.54147164 -221.53453 0 399800 -221.53453 -221.53453 0.059335807 -0.0038766058 -0.013011864 0.19489589 -221.53453 0 399900 -221.53453 -221.53453 0.00067458916 0.012035279 -0.009686961 -0.00032455068 -221.53453 0 399999 -221.53453 -221.53453 -1.8616788e-05 -3.0944649e-05 -1.3764631e-06 -2.3529251e-05 -221.53453 0 Loop time of 5.87136 on 1 procs for 536 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.533288763 -221.534531003 -221.534531003 Force two-norm initial, final = 0.535136 3.09608e-07 Force max component initial, final = 0.4969 6.84312e-08 Final line search alpha, max atom move = 1 6.84312e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9806 | 4.9806 | 4.9806 | 0.0 | 84.83 Neigh | 0.25884 | 0.25884 | 0.25884 | 0.0 | 4.41 Comm | 0.11246 | 0.11246 | 0.11246 | 0.0 | 1.92 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.02 Other | | 0.5181 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 46 Dangerous builds = 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 : 399999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399999 -221.4996 -221.4996 24.177519 -73.378329 -1.1694415 147.08033 -221.4996 0 400000 -221.49965 -221.49965 -18.005935 -24.250793 -7.2905492 -22.476464 -221.49965 0 400100 -221.50016 -221.50016 5.2704479 8.323148 9.1973711 -1.7091753 -221.50016 0 400200 -221.50016 -221.50016 0.041644794 0.24828532 -0.030009684 -0.093341254 -221.50016 0 400300 -221.50016 -221.50016 -0.055952871 0.15416909 0.24816498 -0.57019268 -221.50016 0 400400 -221.50016 -221.50016 0.021043335 0.026483784 0.031386211 0.0052600095 -221.50016 0 400500 -221.50016 -221.50016 0.017044289 0.020046239 0.012798043 0.018288587 -221.50016 0 400600 -221.50016 -221.50016 -0.0012709705 -0.0019771262 0.002105606 -0.0039413912 -221.50016 0 400656 -221.50016 -221.50016 -0.00053690493 -0.00046491513 -0.0007522677 -0.00039353195 -221.50016 0 Loop time of 7.30277 on 1 procs for 657 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.499603205 -221.500160664 -221.500160664 Force two-norm initial, final = 0.370672 2.30972e-06 Force max component initial, final = 0.325226 1.66355e-06 Final line search alpha, max atom move = 1 1.66355e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2673 | 6.2673 | 6.2673 | 0.0 | 85.82 Neigh | 0.33876 | 0.33876 | 0.33876 | 0.0 | 4.64 Comm | 0.20575 | 0.20575 | 0.20575 | 0.0 | 2.82 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 0.02 Other | | 0.4893 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400656 -221.48302 -221.48302 25.474886 -22.775657 2.8753629 96.324954 -221.48302 0 400700 -221.4832 -221.4832 -1.9592807 -2.5510293 -0.30889267 -3.0179202 -221.4832 0 400800 -221.48321 -221.48321 0.099087706 -0.10719653 0.35114678 0.053312872 -221.48321 0 400900 -221.48321 -221.48321 -0.057245835 -0.14509 -0.042217557 0.015570048 -221.48321 0 401000 -221.48321 -221.48321 0.013280384 0.024736715 0.087653648 -0.072549211 -221.48321 0 401100 -221.48321 -221.48321 -0.0068467612 0.00051222235 -0.01146004 -0.0095924664 -221.48321 0 401200 -221.48321 -221.48321 1.8713797e-05 1.7621793e-05 7.6724512e-06 3.0847146e-05 -221.48321 0 401300 -221.48321 -221.48321 4.9024372e-08 4.0154805e-08 6.9361804e-08 3.7556507e-08 -221.48321 0 401326 -221.48321 -221.48321 1.3798113e-09 -3.1152375e-09 2.9689546e-09 4.2857169e-09 -221.48321 0 Loop time of 7.15958 on 1 procs for 670 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 = -221.483021283 -221.483207483 -221.483207483 Force two-norm initial, final = 0.222568 2.07058e-11 Force max component initial, final = 0.213018 9.4775e-12 Final line search alpha, max atom move = 1 9.4775e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4084 | 6.4084 | 6.4084 | 0.0 | 89.51 Neigh | 0.14588 | 0.14588 | 0.14588 | 0.0 | 2.04 Comm | 0.1359 | 0.1359 | 0.1359 | 0.0 | 1.90 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0014422 | 0.0014422 | 0.0014422 | 0.0 | 0.02 Other | | 0.4677 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 38 Dangerous builds = 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 : 401326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401326 -221.48311 -221.48311 13.852898 14.41458 3.9838891 23.160226 -221.48311 0 401400 -221.48315 -221.48315 -0.62877 -0.032619313 -1.9952213 0.1415306 -221.48315 0 401500 -221.48315 -221.48315 -0.35410532 -1.0529621 -0.55207482 0.54272093 -221.48315 0 401600 -221.48315 -221.48315 0.24238929 -0.055247443 0.18024899 0.60216633 -221.48315 0 401700 -221.48315 -221.48315 0.024353703 0.098128495 0.2261141 -0.25118149 -221.48315 0 401800 -221.48315 -221.48315 0.045706979 0.018368819 0.063215374 0.055536744 -221.48315 0 401900 -221.48315 -221.48315 -0.0022405564 0.0023222645 -0.0089596617 -8.4271972e-05 -221.48315 0 402000 -221.48315 -221.48315 -0.001855519 -0.0073677775 0.0058582004 -0.00405698 -221.48315 0 402098 -221.48315 -221.48315 0.00065747531 -8.7660534e-06 0.0023028796 -0.00032168758 -221.48315 0 Loop time of 8.12509 on 1 procs for 772 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.483113177 -221.4831488 -221.4831488 Force two-norm initial, final = 0.0626242 5.15645e-06 Force max component initial, final = 0.0512217 5.09329e-06 Final line search alpha, max atom move = 1 5.09329e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3113 | 7.3113 | 7.3113 | 0.0 | 89.98 Neigh | 0.057623 | 0.057623 | 0.057623 | 0.0 | 0.71 Comm | 0.10392 | 0.10392 | 0.10392 | 0.0 | 1.28 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0015624 | 0.0015624 | 0.0015624 | 0.0 | 0.02 Other | | 0.6505 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402098 -221.4992 -221.4992 -10.451039 36.607403 1.7142704 -69.674792 -221.4992 0 402100 -221.49921 -221.49921 -11.417186 -15.920354 -11.900851 -6.430353 -221.49921 0 402200 -221.49933 -221.49933 0.81032262 0.00081028624 0.56281734 1.8673402 -221.49933 0 402300 -221.49933 -221.49933 -0.88520552 -0.40003666 -0.82917153 -1.4264084 -221.49933 0 402400 -221.49933 -221.49933 -0.18407427 0.052149299 -0.23441368 -0.36995844 -221.49933 0 402500 -221.49933 -221.49933 0.00040428948 0.0030280461 0.0014387897 -0.0032539674 -221.49933 0 402600 -221.49933 -221.49933 -0.00057841756 0.0043072984 -0.003349752 -0.0026927991 -221.49933 0 402637 -221.49933 -221.49933 4.1383128e-05 3.0771021e-05 -3.555647e-05 0.00012893483 -221.49933 0 Loop time of 5.70218 on 1 procs for 539 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 = -221.499202492 -221.499332684 -221.499332684 Force two-norm initial, final = 0.177627 3.99025e-07 Force max component initial, final = 0.1541 2.85174e-07 Final line search alpha, max atom move = 1 2.85174e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1354 | 5.1354 | 5.1354 | 0.0 | 90.06 Neigh | 0.074612 | 0.074612 | 0.074612 | 0.0 | 1.31 Comm | 0.10311 | 0.10311 | 0.10311 | 0.0 | 1.81 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.02 Other | | 0.3878 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 402637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402637 -221.53149 -221.53149 -27.907068 59.431631 -2.8189413 -140.33389 -221.53149 0 402700 -221.53199 -221.53199 -0.46281656 -0.21034169 -0.80130617 -0.37680181 -221.53199 0 402800 -221.532 -221.532 1.0898684 0.40915854 1.2981002 1.5623465 -221.532 0 402900 -221.53201 -221.53201 -0.012125475 0.019699236 -0.088596919 0.032521259 -221.53201 0 403000 -221.53201 -221.53201 0.011095986 0.085088107 -0.021171052 -0.030629097 -221.53201 0 403084 -221.53201 -221.53201 2.2116486e-05 2.4066296e-05 1.4888252e-05 2.739491e-05 -221.53201 0 Loop time of 4.82428 on 1 procs for 447 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 = -221.531485774 -221.532005585 -221.532005585 Force two-norm initial, final = 0.344326 9.27667e-07 Force max component initial, final = 0.310364 2.11578e-07 Final line search alpha, max atom move = 1 2.11578e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1758 | 4.1758 | 4.1758 | 0.0 | 86.56 Neigh | 0.14471 | 0.14471 | 0.14471 | 0.0 | 3.00 Comm | 0.077807 | 0.077807 | 0.077807 | 0.0 | 1.61 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.02 Other | | 0.4249 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403084 -221.58001 -221.58001 -51.933999 78.655443 -22.352713 -212.10473 -221.58001 0 403100 -221.58103 -221.58103 -36.188535 -55.821633 -38.156375 -14.587598 -221.58103 0 403200 -221.58119 -221.58119 -1.1839386 -3.4983873 -0.32718567 0.27375722 -221.58119 0 403300 -221.58119 -221.58119 -0.33918994 -0.17804477 -0.42166701 -0.41785803 -221.58119 0 403400 -221.58119 -221.58119 -0.45901071 -0.59024895 -0.44089736 -0.34588583 -221.58119 0 403500 -221.58119 -221.58119 -0.053621009 -0.0023121782 -0.16764317 0.0090923229 -221.58119 0 403600 -221.58119 -221.58119 -0.039782682 0.027602058 -0.16463921 0.017689106 -221.58119 0 403700 -221.58119 -221.58119 0.029496901 0.054544224 0.055372269 -0.021425791 -221.58119 0 403800 -221.58119 -221.58119 0.085687804 0.1339224 0.25443659 -0.13129558 -221.58119 0 403900 -221.58119 -221.58119 -7.7249676e-05 -0.00070456137 0.0001138556 0.00035895674 -221.58119 0 404000 -221.58119 -221.58119 -6.7639464e-05 -4.40673e-05 -0.00010503311 -5.3817979e-05 -221.58119 0 404100 -221.58119 -221.58119 -6.5528183e-09 5.8757372e-08 2.3655327e-08 -1.0207115e-07 -221.58119 0 404158 -221.58119 -221.58119 -8.2831206e-09 -2.3304988e-08 -1.9815698e-08 1.8271324e-08 -221.58119 0 Loop time of 11.3993 on 1 procs for 1074 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 = -221.580013281 -221.581188442 -221.581188442 Force two-norm initial, final = 0.513468 8.24197e-11 Force max component initial, final = 0.469047 5.15223e-11 Final line search alpha, max atom move = 1 5.15223e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.049 | 10.049 | 10.049 | 0.0 | 88.16 Neigh | 0.30199 | 0.30199 | 0.30199 | 0.0 | 2.65 Comm | 0.1454 | 0.1454 | 0.1454 | 0.0 | 1.28 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.022568 | 0.022568 | 0.022568 | 0.0 | 0.20 Other | | 0.8796 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 71 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404158 -221.64391 -221.64391 -67.612815 97.764758 -25.606048 -274.99715 -221.64391 0 404200 -221.64572 -221.64572 7.4275953 7.5224053 1.9251407 12.83524 -221.64572 0 404300 -221.64589 -221.64589 -1.5875111 2.9921233 -4.9311108 -2.8235457 -221.64589 0 404400 -221.64589 -221.64589 0.23815541 -0.88508238 -0.01392948 1.6134781 -221.64589 0 404500 -221.64589 -221.64589 -0.076684075 -0.058673846 -0.20878047 0.037402094 -221.64589 0 404600 -221.64589 -221.64589 0.10770959 0.22899577 0.018666208 0.075466802 -221.64589 0 404700 -221.64589 -221.64589 0.0006367832 0.00043331256 0.00067945266 0.0007975844 -221.64589 0 404800 -221.64589 -221.64589 0.0044186039 0.0032916349 0.0075147177 0.0024494592 -221.64589 0 404900 -221.64589 -221.64589 8.4159904e-07 -0.00012412278 0.00021199669 -8.5349114e-05 -221.64589 0 405000 -221.64589 -221.64589 -2.6577908e-08 -2.2405171e-08 -2.541042e-08 -3.1918134e-08 -221.64589 0 405084 -221.64589 -221.64589 5.8451554e-10 1.0050124e-09 2.3682393e-11 7.2485179e-10 -221.64589 0 Loop time of 10.2063 on 1 procs for 926 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 = -221.643906967 -221.645894066 -221.645894066 Force two-norm initial, final = 0.661756 3.85437e-12 Force max component initial, final = 0.608022 2.2213e-12 Final line search alpha, max atom move = 1 2.2213e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6532 | 8.6532 | 8.6532 | 0.0 | 84.78 Neigh | 0.54127 | 0.54127 | 0.54127 | 0.0 | 5.30 Comm | 0.31811 | 0.31811 | 0.31811 | 0.0 | 3.12 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0018451 | 0.0018451 | 0.0018451 | 0.0 | 0.02 Other | | 0.6916 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 144 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 : 405084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405084 -221.72102 -221.72102 -80.353123 103.66738 -17.364023 -327.36273 -221.72102 0 405100 -221.72349 -221.72349 -74.286575 -90.103918 -120.33458 -12.421228 -221.72349 0 405200 -221.72387 -221.72387 -0.29005887 -1.0937496 -0.26897978 0.49255277 -221.72387 0 405300 -221.72388 -221.72388 -0.19664149 -1.4661316 -0.42866149 1.3048687 -221.72388 0 405400 -221.72388 -221.72388 -0.079573743 -0.084172213 -0.10577305 -0.048775964 -221.72388 0 405455 -221.72388 -221.72388 -0.011680658 0.020473116 -0.025101218 -0.030413871 -221.72388 0 Loop time of 4.18123 on 1 procs for 371 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.721017361 -221.723879236 -221.723879236 Force two-norm initial, final = 0.777097 9.86261e-05 Force max component initial, final = 0.723643 6.72357e-05 Final line search alpha, max atom move = 1 6.72357e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.536 | 3.536 | 3.536 | 0.0 | 84.57 Neigh | 0.32884 | 0.32884 | 0.32884 | 0.0 | 7.86 Comm | 0.076191 | 0.076191 | 0.076191 | 0.0 | 1.82 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.02 Other | | 0.2393 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405455 -221.80847 -221.80847 -89.516602 115.43647 -17.64182 -366.34445 -221.80847 0 405500 -221.81199 -221.81199 23.368898 19.979449 40.094938 10.032305 -221.81199 0 405600 -221.81214 -221.81214 -0.24468978 1.1519949 2.0397833 -3.9258476 -221.81214 0 405700 -221.81214 -221.81214 -0.24096524 0.10995072 -0.73188694 -0.10095949 -221.81214 0 405800 -221.81214 -221.81214 -0.2210672 -0.38056126 -0.1403121 -0.14232824 -221.81214 0 405900 -221.81214 -221.81214 0.0073313825 -0.019625573 0.026013856 0.015605864 -221.81214 0 406000 -221.81214 -221.81214 -0.0002677468 0.00082830725 0.0075943864 -0.009225934 -221.81214 0 406100 -221.81214 -221.81214 -7.8185062e-06 -0.00015480826 -5.2659168e-05 0.00018401191 -221.81214 0 406200 -221.81214 -221.81214 -8.582144e-08 -1.01307e-07 -6.8674522e-08 -8.74828e-08 -221.81214 0 406300 -221.81214 -221.81214 -3.7486644e-08 -2.2741519e-08 -2.8958261e-08 -6.0760152e-08 -221.81214 0 406362 -221.81214 -221.81214 8.0707649e-10 6.5861172e-09 9.6598051e-10 -5.1308682e-09 -221.81214 0 Loop time of 9.84776 on 1 procs for 907 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 = -221.808471302 -221.81214483 -221.81214483 Force two-norm initial, final = 0.869251 2.12844e-11 Force max component initial, final = 0.809602 1.45482e-11 Final line search alpha, max atom move = 1 1.45482e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5397 | 8.5397 | 8.5397 | 0.0 | 86.72 Neigh | 0.30014 | 0.30014 | 0.30014 | 0.0 | 3.05 Comm | 0.18894 | 0.18894 | 0.18894 | 0.0 | 1.92 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0022757 | 0.0022757 | 0.0022757 | 0.0 | 0.02 Other | | 0.8164 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 406362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406362 -221.90292 -221.90292 -94.9177 120.94319 -16.087093 -389.6092 -221.90292 0 406400 -221.90688 -221.90688 52.68128 109.17164 22.828495 26.043706 -221.90688 0 406500 -221.90718 -221.90718 4.9137902 7.3492113 2.2914971 5.1006623 -221.90718 0 406600 -221.90718 -221.90718 -0.2190716 -0.15425286 -0.34665047 -0.15631146 -221.90718 0 406700 -221.90718 -221.90718 0.19374573 0.3027584 -0.013800763 0.29227954 -221.90718 0 406800 -221.90718 -221.90718 -0.018728196 -0.041346443 -0.011639651 -0.003198495 -221.90718 0 406900 -221.90718 -221.90718 -0.022418856 -0.089785795 -0.0020105819 0.02453981 -221.90718 0 407000 -221.90718 -221.90718 -0.059595344 -0.043399747 0.020563742 -0.15595003 -221.90718 0 407100 -221.90718 -221.90718 -0.0022973252 -0.0020416646 0.039256072 -0.044106383 -221.90718 0 407138 -221.90718 -221.90718 0.00025819778 0.00081646008 0.0023014932 -0.00234336 -221.90718 0 Loop time of 8.44085 on 1 procs for 776 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 = -221.902916565 -221.907179677 -221.907179677 Force two-norm initial, final = 0.923243 9.64188e-06 Force max component initial, final = 0.86077 5.17786e-06 Final line search alpha, max atom move = 1 5.17786e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1686 | 7.1686 | 7.1686 | 0.0 | 84.93 Neigh | 0.43522 | 0.43522 | 0.43522 | 0.0 | 5.16 Comm | 0.25637 | 0.25637 | 0.25637 | 0.0 | 3.04 Output | 0.020913 | 0.020913 | 0.020913 | 0.0 | 0.25 Modify | 0.001785 | 0.001785 | 0.001785 | 0.0 | 0.02 Other | | 0.558 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 100 Dangerous builds = 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 : 407138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407138 -221.99993 -221.99993 -88.986984 133.30406 -10.024143 -390.24087 -221.99993 0 407200 -222.00412 -222.00412 5.332841 7.4769262 9.5917807 -1.070184 -222.00412 0 407300 -222.00432 -222.00432 -1.2654467 -1.8047632 -0.68796314 -1.3036139 -222.00432 0 407400 -222.00433 -222.00433 -0.30152687 -1.0121057 -0.17415024 0.28167532 -222.00433 0 407500 -222.00433 -222.00433 0.11890374 0.2528689 0.061599761 0.042242549 -222.00433 0 407600 -222.00433 -222.00433 -0.011565055 -0.075251751 -0.082111652 0.12266824 -222.00433 0 407700 -222.00433 -222.00433 -0.075350319 -0.1640822 -0.032045293 -0.029923467 -222.00433 0 407800 -222.00433 -222.00433 -0.060615085 -0.10724453 0.0087491759 -0.083349897 -222.00433 0 407900 -222.00433 -222.00433 -0.005709131 -0.0058267083 0.0076412367 -0.018941921 -222.00433 0 408000 -222.00433 -222.00433 -0.00069633016 0.00025364183 -0.0016462975 -0.00069633485 -222.00433 0 408100 -222.00433 -222.00433 -0.00017714805 -7.4800029e-05 -0.0002601522 -0.00019649194 -222.00433 0 408200 -222.00433 -222.00433 -7.050145e-05 -7.2204849e-05 -6.9667885e-05 -6.9631616e-05 -222.00433 0 408271 -222.00433 -222.00433 6.1997934e-10 6.9367358e-09 -3.4957033e-09 -1.5810945e-09 -222.00433 0 Loop time of 12.3901 on 1 procs for 1133 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 = -221.999930027 -222.004326377 -222.004326377 Force two-norm initial, final = 0.932691 2.94558e-11 Force max component initial, final = 0.86191 1.53129e-11 Final line search alpha, max atom move = 1 1.53129e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.693 | 10.693 | 10.693 | 0.0 | 86.30 Neigh | 0.64345 | 0.64345 | 0.64345 | 0.0 | 5.19 Comm | 0.22331 | 0.22331 | 0.22331 | 0.0 | 1.80 Output | 0.016663 | 0.016663 | 0.016663 | 0.0 | 0.13 Modify | 0.0022783 | 0.0022783 | 0.0022783 | 0.0 | 0.02 Other | | 0.8114 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 162 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408271 -222.09366 -222.09366 -84.4885 119.73123 -3.7586168 -369.43811 -222.09366 0 408300 -222.0973 -222.0973 6.4590759 -14.481125 7.4583297 26.400023 -222.0973 0 408400 -222.09767 -222.09767 0.26925656 -10.279598 6.7784047 4.3089626 -222.09767 0 408500 -222.09769 -222.09769 1.2514173 1.8984998 1.2898172 0.56593496 -222.09769 0 408600 -222.09769 -222.09769 0.10775454 0.3401661 -0.54131604 0.52441357 -222.09769 0 408700 -222.09769 -222.09769 0.0025876073 -0.014792575 0.3013731 -0.2788177 -222.09769 0 408764 -222.09769 -222.09769 0.00083924401 0.0032278782 0.0034642267 -0.0041743729 -222.09769 0 Loop time of 5.60959 on 1 procs for 493 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.093655355 -222.097693938 -222.097693938 Force two-norm initial, final = 0.878642 2.75145e-05 Force max component initial, final = 0.81574 9.21879e-06 Final line search alpha, max atom move = 1 9.21879e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7214 | 4.7214 | 4.7214 | 0.0 | 84.17 Neigh | 0.33252 | 0.33252 | 0.33252 | 0.0 | 5.93 Comm | 0.16474 | 0.16474 | 0.16474 | 0.0 | 2.94 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.02 Other | | 0.3897 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 408764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408764 -222.17583 -222.17583 -78.886124 82.83403 3.7500351 -323.24244 -222.17583 0 408800 -222.17879 -222.17879 3.6764291 -9.2533013 22.083706 -1.8011176 -222.17879 0 408900 -222.17899 -222.17899 -0.89243462 -0.44399521 -0.7662097 -1.4670989 -222.17899 0 409000 -222.17899 -222.17899 0.59406224 0.07764677 0.72894509 0.97559487 -222.17899 0 409100 -222.17899 -222.17899 0.019451073 0.07576373 0.025806099 -0.043216611 -222.17899 0 409200 -222.17899 -222.17899 -0.0014481955 -0.04266529 0.05566886 -0.017348157 -222.17899 0 409300 -222.17899 -222.17899 -0.0011882136 -0.0015507129 -0.00054143415 -0.0014724937 -222.17899 0 409400 -222.17899 -222.17899 2.6889346e-07 -3.6915341e-05 -1.0466446e-06 3.8768666e-05 -222.17899 0 409500 -222.17899 -222.17899 2.7080713e-08 2.1449777e-07 1.0920103e-07 -2.4245666e-07 -222.17899 0 409600 -222.17899 -222.17899 -5.0343835e-09 -5.2222382e-09 -5.1451248e-09 -4.7357876e-09 -222.17899 0 409674 -222.17899 -222.17899 -7.9609254e-10 8.4018639e-11 -8.053199e-09 5.5809028e-09 -222.17899 0 Loop time of 9.71461 on 1 procs for 910 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 = -222.175830994 -222.178990179 -222.178990179 Force two-norm initial, final = 0.75598 2.22253e-11 Force max component initial, final = 0.713558 1.77743e-11 Final line search alpha, max atom move = 1 1.77743e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4162 | 8.4162 | 8.4162 | 0.0 | 86.63 Neigh | 0.30441 | 0.30441 | 0.30441 | 0.0 | 3.13 Comm | 0.23095 | 0.23095 | 0.23095 | 0.0 | 2.38 Output | 0.020663 | 0.020663 | 0.020663 | 0.0 | 0.21 Modify | 0.018917 | 0.018917 | 0.018917 | 0.0 | 0.19 Other | | 0.7235 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 409674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409674 -222.23919 -222.23919 -73.903445 31.03362 15.994186 -268.73814 -222.23919 0 409700 -222.24101 -222.24101 -8.1321854 -23.325274 3.1678413 -4.239124 -222.24101 0 409800 -222.24123 -222.24123 1.429095 3.3155291 1.1699805 -0.19822473 -222.24123 0 409900 -222.24124 -222.24124 0.41400401 0.063282998 1.4518775 -0.27314848 -222.24124 0 410000 -222.24124 -222.24124 0.05997654 -0.133929 0.077443753 0.23641487 -222.24124 0 410100 -222.24124 -222.24124 0.042055161 -0.061940241 0.1472077 0.04089802 -222.24124 0 410200 -222.24124 -222.24124 0.037142945 0.051463616 0.0766889 -0.016723682 -222.24124 0 410300 -222.24124 -222.24124 0.0036248272 0.0033046601 0.0042913665 0.0032784549 -222.24124 0 410400 -222.24124 -222.24124 -9.22071e-05 -0.0014587312 0.0013676114 -0.00018550149 -222.24124 0 410500 -222.24124 -222.24124 1.2425758e-07 8.6505841e-07 1.2453332e-06 -1.7376189e-06 -222.24124 0 410517 -222.24124 -222.24124 3.2416397e-06 -1.420438e-05 2.3521506e-05 4.0779366e-07 -222.24124 0 Loop time of 9.06502 on 1 procs for 843 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 = -222.239194172 -222.241238833 -222.241238833 Force two-norm initial, final = 0.613028 6.09568e-08 Force max component initial, final = 0.593106 5.1902e-08 Final line search alpha, max atom move = 1 5.1902e-08 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9394 | 7.9394 | 7.9394 | 0.0 | 87.58 Neigh | 0.31859 | 0.31859 | 0.31859 | 0.0 | 3.51 Comm | 0.21235 | 0.21235 | 0.21235 | 0.0 | 2.34 Output | 0.016582 | 0.016582 | 0.016582 | 0.0 | 0.18 Modify | 0.0017014 | 0.0017014 | 0.0017014 | 0.0 | 0.02 Other | | 0.5764 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410517 -222.2777 -222.2777 -50.008849 -10.452203 30.99206 -170.5664 -222.2777 0 410600 -222.27851 -222.27851 -10.882377 -8.4456787 -13.303265 -10.898188 -222.27851 0 410700 -222.27853 -222.27853 0.074898936 0.078219844 0.099208306 0.047268657 -222.27853 0 410800 -222.27853 -222.27853 0.42391938 1.2367807 -0.6174335 0.65241091 -222.27853 0 410900 -222.27853 -222.27853 0.34169517 -1.4844867 0.75964336 1.7499288 -222.27853 0 411000 -222.27853 -222.27853 0.066028652 0.051178557 0.041722437 0.10518496 -222.27853 0 411100 -222.27853 -222.27853 0.0088364038 0.0025695402 0.017876633 0.0060630386 -222.27853 0 411200 -222.27853 -222.27853 9.3799305e-05 -0.0014618597 0.00029563843 0.0014476192 -222.27853 0 411300 -222.27853 -222.27853 1.7366084e-08 2.2055077e-08 1.2865134e-08 1.7178039e-08 -222.27853 0 411400 -222.27853 -222.27853 2.0233033e-09 1.9586166e-09 4.0061634e-09 1.0512982e-10 -222.27853 0 411500 -222.27853 -222.27853 -5.033379e-10 -2.1399042e-09 -4.1925877e-10 1.0491492e-09 -222.27853 0 411505 -222.27853 -222.27853 -3.7172736e-10 -2.291843e-10 8.4179155e-11 -9.7017692e-10 -222.27853 0 Loop time of 10.5002 on 1 procs for 988 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 = -222.277695262 -222.278533683 -222.278533683 Force two-norm initial, final = 0.392487 2.92221e-12 Force max component initial, final = 0.376366 2.1409e-12 Final line search alpha, max atom move = 1 2.1409e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0486 | 9.0486 | 9.0486 | 0.0 | 86.18 Neigh | 0.25315 | 0.25315 | 0.25315 | 0.0 | 2.41 Comm | 0.28028 | 0.28028 | 0.28028 | 0.0 | 2.67 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.022692 | 0.022692 | 0.022692 | 0.0 | 0.22 Other | | 0.8952 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 62 Dangerous builds = 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 : 411505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411505 -222.28785 -222.28785 -16.511615 -45.541641 35.196871 -39.190074 -222.28785 0 411600 -222.28793 -222.28793 -0.06786432 -0.047880366 -0.19045578 0.034743184 -222.28793 0 411700 -222.28793 -222.28793 0.34097129 0.74477874 0.4945049 -0.21636978 -222.28793 0 411800 -222.28793 -222.28793 -0.088634787 0.052072781 -0.27094797 -0.04702917 -222.28793 0 411900 -222.28793 -222.28793 0.076066296 0.069853487 0.30908025 -0.15073485 -222.28793 0 412000 -222.28793 -222.28793 0.0074318345 0.0080311422 0.0065729557 0.0076914055 -222.28793 0 412100 -222.28793 -222.28793 -1.5037222e-05 -2.3407142e-05 2.8798569e-05 -5.0503093e-05 -222.28793 0 412169 -222.28793 -222.28793 4.5550302e-05 0.00013665146 3.1024082e-05 -3.1024635e-05 -222.28793 0 Loop time of 6.92768 on 1 procs for 664 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.287849145 -222.287930111 -222.287930111 Force two-norm initial, final = 0.155965 5.16392e-07 Force max component initial, final = 0.100478 3.01499e-07 Final line search alpha, max atom move = 1 3.01499e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1769 | 6.1769 | 6.1769 | 0.0 | 89.16 Neigh | 0.071232 | 0.071232 | 0.071232 | 0.0 | 1.03 Comm | 0.13003 | 0.13003 | 0.13003 | 0.0 | 1.88 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.02 Other | | 0.548 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412169 -222.26859 -222.26859 4.8986227 -97.875081 54.797847 57.773102 -222.26859 0 412200 -222.26875 -222.26875 1.0842557 1.0886268 1.0129057 1.1512346 -222.26875 0 412300 -222.26877 -222.26877 -0.49032384 -1.2463237 -0.038982458 -0.18566541 -222.26877 0 412400 -222.26877 -222.26877 -0.39317884 -0.14776444 -0.57585784 -0.45591422 -222.26877 0 412500 -222.26877 -222.26877 -0.12130424 -0.34574419 0.099852293 -0.11802081 -222.26877 0 412600 -222.26877 -222.26877 0.0034620086 -0.0026673579 -0.00062375624 0.01367714 -222.26877 0 412700 -222.26877 -222.26877 6.12236e-06 -2.4587118e-06 1.3136561e-05 7.6892312e-06 -222.26877 0 412737 -222.26877 -222.26877 -3.4708466e-07 2.2183881e-07 -6.8265551e-07 -5.8043729e-07 -222.26877 0 Loop time of 5.99749 on 1 procs for 568 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 = -222.268587146 -222.268766251 -222.268766251 Force two-norm initial, final = 0.281498 1.14909e-08 Force max component initial, final = 0.215931 2.23096e-09 Final line search alpha, max atom move = 1 2.23096e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2968 | 5.2968 | 5.2968 | 0.0 | 88.32 Neigh | 0.098854 | 0.098854 | 0.098854 | 0.0 | 1.65 Comm | 0.16568 | 0.16568 | 0.16568 | 0.0 | 2.76 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.04304 | 0.04304 | 0.04304 | 0.0 | 0.72 Other | | 0.3929 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 412737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412737 -222.22541 -222.22541 35.241597 -151.61135 82.266818 175.06932 -222.22541 0 412800 -222.22638 -222.22638 -0.1977818 0.9014688 -0.31863174 -1.1761825 -222.22638 0 412900 -222.22641 -222.22641 -0.45488515 -1.2157326 -0.42614927 0.27722641 -222.22641 0 413000 -222.22641 -222.22641 0.37281336 -0.2453126 0.80249755 0.56125513 -222.22641 0 413100 -222.22641 -222.22641 0.10926206 0.25931696 -0.48267553 0.55114475 -222.22641 0 413200 -222.22641 -222.22641 0.25214273 0.18633711 0.10021845 0.46987263 -222.22641 0 413300 -222.22641 -222.22641 0.016111036 0.00069778535 -0.009385118 0.057020439 -222.22641 0 413400 -222.22641 -222.22641 0.014406465 0.001706055 0.04408625 -0.002572911 -222.22641 0 413500 -222.22641 -222.22641 0.038752038 0.013362951 0.002992328 0.099900836 -222.22641 0 413600 -222.22641 -222.22641 -0.0023668136 -0.0024942312 -0.0019065819 -0.0026996277 -222.22641 0 413679 -222.22641 -222.22641 -7.8695813e-05 -7.2129938e-05 -7.1047238e-05 -9.2910262e-05 -222.22641 0 Loop time of 10.0569 on 1 procs for 942 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 = -222.225408936 -222.226411117 -222.226411117 Force two-norm initial, final = 0.550427 4.01012e-07 Force max component initial, final = 0.386242 2.04959e-07 Final line search alpha, max atom move = 1 2.04959e-07 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7531 | 8.7531 | 8.7531 | 0.0 | 87.04 Neigh | 0.17903 | 0.17903 | 0.17903 | 0.0 | 1.78 Comm | 0.23796 | 0.23796 | 0.23796 | 0.0 | 2.37 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.019143 | 0.019143 | 0.019143 | 0.0 | 0.19 Other | | 0.8674 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 413679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413679 -222.16559 -222.16559 73.226867 -135.24091 83.404229 271.51728 -222.16559 0 413700 -222.16735 -222.16735 0.070233992 -10.299103 16.0573 -5.5474947 -222.16735 0 413800 -222.16758 -222.16758 1.5148214 1.9245346 -0.08657244 2.7065019 -222.16758 0 413900 -222.16759 -222.16759 -1.3705678 -2.2319246 -0.13570421 -1.7440744 -222.16759 0 414000 -222.16759 -222.16759 -0.5430353 -0.79828896 -1.2738822 0.44306526 -222.16759 0 414100 -222.16759 -222.16759 -0.2569913 0.37541461 0.64701604 -1.7934046 -222.16759 0 414200 -222.16759 -222.16759 0.051686864 0.062913856 0.15187599 -0.059729256 -222.16759 0 414300 -222.16759 -222.16759 0.050209397 -0.070072829 0.16855484 0.052146177 -222.16759 0 414400 -222.16759 -222.16759 -0.023659339 -0.0081439707 -0.035111584 -0.027722463 -222.16759 0 414500 -222.16759 -222.16759 -0.00025754256 -0.00018899775 -0.00011770811 -0.00046592181 -222.16759 0 414600 -222.16759 -222.16759 1.9960028e-06 -4.2967324e-06 -6.749297e-07 1.095967e-05 -222.16759 0 414700 -222.16759 -222.16759 9.7279842e-09 1.2582449e-07 -3.7987888e-08 -5.8652653e-08 -222.16759 0 414736 -222.16759 -222.16759 5.74392e-10 1.8911047e-09 2.5362721e-09 -2.7042008e-09 -222.16759 0 Loop time of 11.0791 on 1 procs for 1057 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 = -222.165594455 -222.167588276 -222.167588276 Force two-norm initial, final = 0.70743 1.02851e-11 Force max component initial, final = 0.599084 5.96599e-12 Final line search alpha, max atom move = 1 5.96599e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7739 | 9.7739 | 9.7739 | 0.0 | 88.22 Neigh | 0.26061 | 0.26061 | 0.26061 | 0.0 | 2.35 Comm | 0.40008 | 0.40008 | 0.40008 | 0.0 | 3.61 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.022481 | 0.022481 | 0.022481 | 0.0 | 0.20 Other | | 0.6217 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 414736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414736 -222.11733 -222.11733 50.762273 2.1358921 -54.131619 204.28255 -222.11733 0 414800 -222.11846 -222.11846 -14.864799 -20.409514 -9.1987128 -14.986171 -222.11846 0 414900 -222.11851 -222.11851 0.39620787 -1.0831846 1.4377677 0.83404052 -222.11851 0 415000 -222.11851 -222.11851 0.085491453 0.14823589 0.079882691 0.028355781 -222.11851 0 415100 -222.11851 -222.11851 -0.017523307 -0.023222735 -0.053018492 0.023671306 -222.11851 0 415200 -222.11851 -222.11851 -4.1777202e-06 8.5329955e-05 2.3017821e-05 -0.00012088094 -222.11851 0 415300 -222.11851 -222.11851 1.5143219e-07 1.0395091e-05 -1.4841452e-05 4.900658e-06 -222.11851 0 415400 -222.11851 -222.11851 -2.4835466e-08 -2.8594186e-08 -1.6818575e-08 -2.9093636e-08 -222.11851 0 415431 -222.11851 -222.11851 1.5743569e-09 9.967716e-09 1.4212221e-09 -6.6658674e-09 -222.11851 0 Loop time of 7.45704 on 1 procs for 695 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 = -222.117334172 -222.11850831 -222.11850831 Force two-norm initial, final = 0.478792 4.55922e-11 Force max component initial, final = 0.45082 2.20002e-11 Final line search alpha, max atom move = 1 2.20002e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5789 | 6.5789 | 6.5789 | 0.0 | 88.22 Neigh | 0.22978 | 0.22978 | 0.22978 | 0.0 | 3.08 Comm | 0.14681 | 0.14681 | 0.14681 | 0.0 | 1.97 Output | 0.036928 | 0.036928 | 0.036928 | 0.0 | 0.50 Modify | 0.021799 | 0.021799 | 0.021799 | 0.0 | 0.29 Other | | 0.4428 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 415431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415431 -222.03948 -222.03948 78.85539 -149.96155 58.525559 328.00216 -222.03948 0 415500 -222.04238 -222.04238 3.9420155 2.0436879 3.6357717 6.1465867 -222.04238 0 415600 -222.04245 -222.04245 0.12049594 0.061424537 -0.29521254 0.59527582 -222.04245 0 415700 -222.04245 -222.04245 0.031420663 0.10597063 0.014442448 -0.026151086 -222.04245 0 415800 -222.04245 -222.04245 -0.0017377236 0.024047458 0.01894244 -0.048203069 -222.04245 0 415900 -222.04245 -222.04245 0.0048781139 0.0061627103 0.006253154 0.0022184774 -222.04245 0 416000 -222.04245 -222.04245 -5.1579011e-06 -9.517621e-06 3.6289503e-07 -6.3189773e-06 -222.04245 0 416100 -222.04245 -222.04245 -2.2452957e-08 -1.1809676e-07 5.0269371e-09 4.5710956e-08 -222.04245 0 416169 -222.04245 -222.04245 7.8978211e-08 1.3191985e-07 2.4595345e-08 8.0419441e-08 -222.04245 0 Loop time of 8.05513 on 1 procs for 738 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.039483444 -222.042450383 -222.042450383 Force two-norm initial, final = 0.824699 4.16333e-10 Force max component initial, final = 0.723948 2.91304e-10 Final line search alpha, max atom move = 1 2.91304e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8276 | 6.8276 | 6.8276 | 0.0 | 84.76 Neigh | 0.38523 | 0.38523 | 0.38523 | 0.0 | 4.78 Comm | 0.14543 | 0.14543 | 0.14543 | 0.0 | 1.81 Output | 0.016593 | 0.016593 | 0.016593 | 0.0 | 0.21 Modify | 0.02193 | 0.02193 | 0.02193 | 0.0 | 0.27 Other | | 0.6583 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 87 Dangerous builds = 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 : 416169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416169 -221.96185 -221.96185 81.491344 -148.66338 56.565269 336.57215 -221.96185 0 416200 -221.96462 -221.96462 -0.14405507 -1.1451217 1.3320057 -0.61904914 -221.96462 0 416300 -221.96489 -221.96489 -4.7611232 -4.0589679 -7.7900771 -2.4343246 -221.96489 0 416400 -221.9649 -221.9649 -0.27110726 -0.77791539 -0.54525949 0.50985308 -221.9649 0 416500 -221.9649 -221.9649 -0.11910399 0.15103423 0.55731162 -1.0656578 -221.9649 0 416600 -221.9649 -221.9649 -0.01772242 -0.10225834 -0.0046837476 0.053774825 -221.9649 0 416700 -221.9649 -221.9649 -0.0042829206 0.00059395735 -0.0033953575 -0.010047362 -221.9649 0 416800 -221.9649 -221.9649 -1.3197212e-05 2.0417425e-05 -1.8180001e-05 -4.182906e-05 -221.9649 0 416804 -221.9649 -221.9649 -2.1855339e-05 -1.9077767e-06 1.0040661e-05 -7.3698902e-05 -221.9649 0 Loop time of 7.07138 on 1 procs for 635 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.961852612 -221.964897562 -221.964897562 Force two-norm initial, final = 0.84033 1.82725e-07 Force max component initial, final = 0.743023 1.6268e-07 Final line search alpha, max atom move = 1 1.6268e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9728 | 5.9728 | 5.9728 | 0.0 | 84.46 Neigh | 0.34356 | 0.34356 | 0.34356 | 0.0 | 4.86 Comm | 0.17024 | 0.17024 | 0.17024 | 0.0 | 2.41 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.02 Other | | 0.5833 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 416804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416804 -221.88884 -221.88884 77.868142 -137.89728 51.5716 319.93011 -221.88884 0 416900 -221.89149 -221.89149 -4.9102453 0.51317489 -9.1639136 -6.0799971 -221.89149 0 417000 -221.89153 -221.89153 -0.54330645 -0.43047796 -0.18107437 -1.018367 -221.89153 0 417100 -221.89154 -221.89154 -0.45114195 0.3497534 -0.4938425 -1.2093368 -221.89154 0 417200 -221.89154 -221.89154 0.31559017 0.58758456 0.61961871 -0.26043275 -221.89154 0 417300 -221.89154 -221.89154 0.080351056 0.20497623 0.089646037 -0.053569104 -221.89154 0 417400 -221.89154 -221.89154 0.00010299742 -3.2926106e-05 -7.3865865e-05 0.00041578422 -221.89154 0 417500 -221.89154 -221.89154 8.3561901e-05 0.00019025 0.00011518913 -5.4753422e-05 -221.89154 0 417571 -221.89154 -221.89154 2.7427201e-06 8.0660782e-06 7.3241284e-06 -7.1620462e-06 -221.89154 0 Loop time of 8.31284 on 1 procs for 767 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 = -221.888837797 -221.891537121 -221.891537121 Force two-norm initial, final = 0.795023 2.88442e-08 Force max component initial, final = 0.706444 1.78184e-08 Final line search alpha, max atom move = 1 1.78184e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1987 | 7.1987 | 7.1987 | 0.0 | 86.60 Neigh | 0.44965 | 0.44965 | 0.44965 | 0.0 | 5.41 Comm | 0.15243 | 0.15243 | 0.15243 | 0.0 | 1.83 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.02 Other | | 0.5103 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 109 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 : 417571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417571 -221.82454 -221.82454 69.406213 -119.86883 44.447386 283.64008 -221.82454 0 417600 -221.82648 -221.82648 -2.9325209 -2.5905072 -1.3540196 -4.8530358 -221.82648 0 417700 -221.82663 -221.82663 1.8889407 6.9596182 2.9530875 -4.2458835 -221.82663 0 417800 -221.82663 -221.82663 0.73707431 0.72159243 0.50585368 0.98377681 -221.82663 0 417900 -221.82663 -221.82663 -0.068504167 -0.06447667 -0.1069777 -0.034058131 -221.82663 0 418000 -221.82663 -221.82663 0.029646217 0.026133552 0.036800037 0.026005063 -221.82663 0 418065 -221.82663 -221.82663 3.2141317e-05 -0.00012485509 -7.1162719e-05 0.00029244176 -221.82663 0 Loop time of 5.50355 on 1 procs for 494 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 = -221.824536664 -221.826631001 -221.826631001 Force two-norm initial, final = 0.702353 3.00679e-06 Force max component initial, final = 0.62645 6.45838e-07 Final line search alpha, max atom move = 1 6.45838e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5791 | 4.5791 | 4.5791 | 0.0 | 83.20 Neigh | 0.38014 | 0.38014 | 0.38014 | 0.0 | 6.91 Comm | 0.11745 | 0.11745 | 0.11745 | 0.0 | 2.13 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.02 Other | | 0.4257 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 418065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418065 -221.77178 -221.77178 57.460897 -96.668014 35.955515 233.09519 -221.77178 0 418100 -221.77307 -221.77307 -9.4861327 -0.66589638 -14.17218 -13.620322 -221.77307 0 418200 -221.77318 -221.77318 0.728271 0.7294176 1.8165715 -0.36117607 -221.77318 0 418300 -221.77318 -221.77318 0.018753707 0.018204352 -0.31736595 0.35542272 -221.77318 0 418400 -221.77318 -221.77318 0.014754105 0.092048796 0.094668724 -0.14245521 -221.77318 0 418500 -221.77318 -221.77318 0.038699283 -0.082666547 0.057909317 0.14085508 -221.77318 0 418600 -221.77318 -221.77318 0.00087822015 0.0026702003 -0.001119416 0.0010838761 -221.77318 0 418700 -221.77318 -221.77318 0.00059677479 0.00049325595 0.00068294423 0.0006141242 -221.77318 0 418800 -221.77318 -221.77318 -1.0807323e-06 -1.1218333e-06 -1.0758874e-06 -1.0444763e-06 -221.77318 0 418892 -221.77318 -221.77318 1.2511549e-09 1.9062461e-09 8.6652265e-10 9.8069579e-10 -221.77318 0 Loop time of 8.94447 on 1 procs for 827 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 = -221.771778579 -221.773183037 -221.773183037 Force two-norm initial, final = 0.575446 6.92602e-12 Force max component initial, final = 0.514921 4.21226e-12 Final line search alpha, max atom move = 1 4.21226e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7684 | 7.7684 | 7.7684 | 0.0 | 86.85 Neigh | 0.22629 | 0.22629 | 0.22629 | 0.0 | 2.53 Comm | 0.25269 | 0.25269 | 0.25269 | 0.0 | 2.83 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.042259 | 0.042259 | 0.042259 | 0.0 | 0.47 Other | | 0.6546 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418892 -221.73242 -221.73242 43.185647 -70.06325 26.673898 172.94629 -221.73242 0 418900 -221.73295 -221.73295 17.596636 -12.009888 42.631529 22.168267 -221.73295 0 419000 -221.73318 -221.73318 -4.610695 -5.8250668 -7.6395228 -0.36749534 -221.73318 0 419100 -221.73319 -221.73319 -0.36399918 -1.1232041 1.9843227 -1.9531161 -221.73319 0 419200 -221.73319 -221.73319 -0.034664194 -0.18487483 -0.10210862 0.18299087 -221.73319 0 419300 -221.73319 -221.73319 0.030989268 -0.023488427 0.045478406 0.070977825 -221.73319 0 419400 -221.73319 -221.73319 0.0010941273 0.0070790074 -0.006936641 0.0031400156 -221.73319 0 419500 -221.73319 -221.73319 0.000609587 0.0010019088 0.00054921 0.00027764217 -221.73319 0 419570 -221.73319 -221.73319 3.5751459e-05 5.7944773e-05 5.7178395e-05 -7.8687917e-06 -221.73319 0 Loop time of 7.40637 on 1 procs for 678 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 = -221.73241952 -221.733192472 -221.733192472 Force two-norm initial, final = 0.425592 6.35617e-07 Force max component initial, final = 0.382114 1.28139e-07 Final line search alpha, max atom move = 1 1.28139e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3931 | 6.3931 | 6.3931 | 0.0 | 86.32 Neigh | 0.26869 | 0.26869 | 0.26869 | 0.0 | 3.63 Comm | 0.18573 | 0.18573 | 0.18573 | 0.0 | 2.51 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 0.02 Other | | 0.5573 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 419570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419570 -221.70813 -221.70813 40.539114 -27.144829 21.245377 127.51679 -221.70813 0 419600 -221.70844 -221.70844 -12.640426 -20.164205 -23.514042 5.7569684 -221.70844 0 419700 -221.70848 -221.70848 -0.95572824 -2.8273602 1.6344687 -1.6742932 -221.70848 0 419800 -221.70849 -221.70849 -0.07094912 -0.35179302 -0.35652005 0.49546571 -221.70849 0 419900 -221.70849 -221.70849 -0.0037740766 0.13182067 -0.091951977 -0.051190921 -221.70849 0 420000 -221.70849 -221.70849 -0.0014414498 -0.005201695 -0.0010525333 0.0019298791 -221.70849 0 420100 -221.70849 -221.70849 -7.2728489e-07 -6.1269644e-07 -1.2783836e-06 -2.9077468e-07 -221.70849 0 420200 -221.70849 -221.70849 -7.2638954e-10 2.564882e-09 -3.4235937e-09 -1.3204569e-09 -221.70849 0 420287 -221.70849 -221.70849 -1.6710497e-09 -1.73844e-10 -3.5729005e-09 -1.2664047e-09 -221.70849 0 Loop time of 7.82324 on 1 procs for 717 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 = -221.708128208 -221.70848643 -221.70848643 Force two-norm initial, final = 0.297339 9.03405e-12 Force max component initial, final = 0.281777 7.89584e-12 Final line search alpha, max atom move = 1 7.89584e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7806 | 6.7806 | 6.7806 | 0.0 | 86.67 Neigh | 0.43653 | 0.43653 | 0.43653 | 0.0 | 5.58 Comm | 0.14991 | 0.14991 | 0.14991 | 0.0 | 1.92 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0015395 | 0.0015395 | 0.0015395 | 0.0 | 0.02 Other | | 0.4544 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 420287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420287 -221.70035 -221.70035 8.7491394 -22.467826 -2.0038606 50.719105 -221.70035 0 420300 -221.7004 -221.7004 0.16844559 -16.261891 9.5040773 7.2631501 -221.7004 0 420400 -221.70042 -221.70042 -0.042921282 -0.10889012 -0.025601254 0.0057275321 -221.70042 0 420500 -221.70042 -221.70042 0.0047880511 0.082370683 0.092148077 -0.16015461 -221.70042 0 420600 -221.70042 -221.70042 0.047827729 0.052897146 0.037979219 0.052606823 -221.70042 0 420700 -221.70042 -221.70042 0.0079473802 0.0014130618 -0.0052639904 0.027693069 -221.70042 0 420800 -221.70042 -221.70042 0.00042157376 0.0010708644 0.00088811597 -0.00069425914 -221.70042 0 420818 -221.70042 -221.70042 1.2664383e-06 5.1944534e-06 9.4969204e-06 -1.0892059e-05 -221.70042 0 Loop time of 5.62331 on 1 procs for 531 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.700345411 -221.700419192 -221.700419192 Force two-norm initial, final = 0.124693 1.08899e-07 Force max component initial, final = 0.112088 2.84207e-08 Final line search alpha, max atom move = 1 2.84207e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9356 | 4.9356 | 4.9356 | 0.0 | 87.77 Neigh | 0.088161 | 0.088161 | 0.088161 | 0.0 | 1.57 Comm | 0.19288 | 0.19288 | 0.19288 | 0.0 | 3.43 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.021685 | 0.021685 | 0.021685 | 0.0 | 0.39 Other | | 0.3848 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 420818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420818 -221.70893 -221.70893 4.6428153 36.397065 6.8501658 -29.318785 -221.70893 0 420900 -221.70896 -221.70896 -1.2715577 -0.29278987 -1.9717061 -1.5501772 -221.70896 0 421000 -221.70896 -221.70896 1.00132 1.7230798 0.26204886 1.0188315 -221.70896 0 421100 -221.70896 -221.70896 0.43287393 0.77588593 0.16482 0.35791585 -221.70896 0 421200 -221.70896 -221.70896 0.075988012 0.19492663 0.079996642 -0.046959233 -221.70896 0 421300 -221.70896 -221.70896 -0.00093556423 -0.060441787 0.011563956 0.046071138 -221.70896 0 421400 -221.70896 -221.70896 -3.7336249e-05 -0.00028210631 0.0032658379 -0.0030957403 -221.70896 0 421500 -221.70896 -221.70896 -0.00016548597 -0.00013001371 -0.00030528963 -6.1154574e-05 -221.70896 0 421600 -221.70896 -221.70896 9.7478177e-09 2.8524329e-08 -2.9213883e-09 3.6405123e-09 -221.70896 0 421700 -221.70896 -221.70896 -1.1286668e-09 -4.3190743e-10 -1.3662361e-09 -1.5878569e-09 -221.70896 0 421728 -221.70896 -221.70896 2.2451415e-09 6.7521297e-10 2.6654766e-09 3.3947351e-09 -221.70896 0 Loop time of 9.5837 on 1 procs for 910 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.708930848 -221.70896361 -221.70896361 Force two-norm initial, final = 0.105812 1.04972e-11 Force max component initial, final = 0.0804391 7.50282e-12 Final line search alpha, max atom move = 1 7.50282e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6497 | 8.6497 | 8.6497 | 0.0 | 90.25 Neigh | 0.091848 | 0.091848 | 0.091848 | 0.0 | 0.96 Comm | 0.2122 | 0.2122 | 0.2122 | 0.0 | 2.21 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0024793 | 0.0024793 | 0.0024793 | 0.0 | 0.03 Other | | 0.6272 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421728 -221.73303 -221.73303 -25.614698 40.709769 -15.615279 -101.93858 -221.73303 0 421800 -221.73331 -221.73331 0.68337599 -8.3869456 21.315702 -10.878629 -221.73331 0 421900 -221.73332 -221.73332 -0.14295486 -0.47623562 -0.010808837 0.058179891 -221.73332 0 422000 -221.73332 -221.73332 -0.76405095 -1.218754 0.046179892 -1.1195787 -221.73332 0 422100 -221.73332 -221.73332 0.0045976965 -0.0039207869 0.021149406 -0.0034355292 -221.73332 0 422200 -221.73332 -221.73332 0.00016646023 0.00093358342 0.00086219017 -0.0012963929 -221.73332 0 422236 -221.73332 -221.73332 -0.0003069132 -0.00035271287 -0.0004473052 -0.00012072153 -221.73332 0 Loop time of 5.52793 on 1 procs for 508 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 = -221.733034116 -221.733316865 -221.733316865 Force two-norm initial, final = 0.250466 1.55822e-06 Force max component initial, final = 0.22529 9.88517e-07 Final line search alpha, max atom move = 1 9.88517e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6539 | 4.6539 | 4.6539 | 0.0 | 84.19 Neigh | 0.24409 | 0.24409 | 0.24409 | 0.0 | 4.42 Comm | 0.12595 | 0.12595 | 0.12595 | 0.0 | 2.28 Output | 0.016474 | 0.016474 | 0.016474 | 0.0 | 0.30 Modify | 0.021357 | 0.021357 | 0.021357 | 0.0 | 0.39 Other | | 0.4661 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 56 Dangerous builds = 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 : 422236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422236 -221.77145 -221.77145 -40.28843 67.62491 -24.566118 -163.92408 -221.77145 0 422300 -221.77215 -221.77215 0.22935372 5.5076917 -3.8311825 -0.98844807 -221.77215 0 422400 -221.77218 -221.77218 0.23165029 -0.75435146 -1.5909072 3.0402095 -221.77218 0 422500 -221.77218 -221.77218 0.11432567 0.47118642 0.16619685 -0.29440625 -221.77218 0 422600 -221.77218 -221.77218 -0.308802 -1.6920981 -0.078760336 0.8444524 -221.77218 0 422700 -221.77218 -221.77218 0.12110592 0.094949811 0.08377227 0.18459567 -221.77218 0 422800 -221.77218 -221.77218 -0.0053811481 -0.00049525885 -0.0082758091 -0.0073723762 -221.77218 0 422823 -221.77218 -221.77218 0.00061596283 -0.00018537017 0.00094149713 0.0010917615 -221.77218 0 Loop time of 6.43958 on 1 procs for 587 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.771447736 -221.772178627 -221.772178627 Force two-norm initial, final = 0.404254 3.48388e-06 Force max component initial, final = 0.362252 2.41276e-06 Final line search alpha, max atom move = 1 2.41276e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5029 | 5.5029 | 5.5029 | 0.0 | 85.45 Neigh | 0.35485 | 0.35485 | 0.35485 | 0.0 | 5.51 Comm | 0.087175 | 0.087175 | 0.087175 | 0.0 | 1.35 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.02 Other | | 0.4932 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 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 : 422823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422823 -221.82328 -221.82328 -39.955525 110.72121 -32.558622 -198.02917 -221.82328 0 422900 -221.82445 -221.82445 -2.8500886 -2.0896055 -2.5237433 -3.936917 -221.82445 0 423000 -221.82447 -221.82447 1.4408017 1.2980649 1.6392236 1.3851168 -221.82447 0 423100 -221.82447 -221.82447 -0.019770646 0.44693165 0.14839751 -0.65464109 -221.82447 0 423200 -221.82447 -221.82447 0.11687801 0.24454572 0.5595749 -0.45348658 -221.82447 0 423300 -221.82447 -221.82447 0.06785294 0.12241177 0.0064276458 0.074719407 -221.82447 0 423400 -221.82447 -221.82447 0.00064869496 0.00020333775 -0.00033146986 0.002074217 -221.82447 0 423500 -221.82447 -221.82447 0.00015345981 0.00022815089 0.00067913474 -0.00044690619 -221.82447 0 423600 -221.82447 -221.82447 -2.5723016e-06 6.2054548e-05 -6.7418577e-05 -2.3528751e-06 -221.82447 0 423649 -221.82447 -221.82447 4.0571163e-09 -4.565554e-10 -2.0833909e-10 1.2836243e-08 -221.82447 0 Loop time of 8.88954 on 1 procs for 826 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.823277625 -221.824473634 -221.824473634 Force two-norm initial, final = 0.517979 4.43623e-11 Force max component initial, final = 0.437565 2.83651e-11 Final line search alpha, max atom move = 1 2.83651e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8167 | 7.8167 | 7.8167 | 0.0 | 87.93 Neigh | 0.17386 | 0.17386 | 0.17386 | 0.0 | 1.96 Comm | 0.23163 | 0.23163 | 0.23163 | 0.0 | 2.61 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.021986 | 0.021986 | 0.021986 | 0.0 | 0.25 Other | | 0.6451 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 423649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423649 -221.88726 -221.88726 -65.764335 123.09475 -52.883583 -267.50418 -221.88726 0 423700 -221.88918 -221.88918 -16.364563 -30.084226 -33.280176 14.270711 -221.88918 0 423800 -221.88933 -221.88933 0.0098733694 -0.27289029 0.94498595 -0.64247555 -221.88933 0 423900 -221.88933 -221.88933 0.053366806 0.34423075 0.098927553 -0.28305788 -221.88933 0 424000 -221.88933 -221.88933 0.13292 0.017436733 0.019189224 0.36213403 -221.88933 0 424100 -221.88933 -221.88933 0.018618002 -0.019551568 -0.0027791576 0.078184733 -221.88933 0 424173 -221.88933 -221.88933 0.0044487734 0.0035975639 0.0041570978 0.0055916586 -221.88933 0 Loop time of 6.08282 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 = -221.887264538 -221.889329859 -221.889329859 Force two-norm initial, final = 0.674821 1.9881e-05 Force max component initial, final = 0.590998 1.23545e-05 Final line search alpha, max atom move = 1 1.23545e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9716 | 4.9716 | 4.9716 | 0.0 | 81.73 Neigh | 0.47872 | 0.47872 | 0.47872 | 0.0 | 7.87 Comm | 0.13729 | 0.13729 | 0.13729 | 0.0 | 2.26 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0018353 | 0.0018353 | 0.0018353 | 0.0 | 0.03 Other | | 0.4932 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424173 -221.9614 -221.9614 -75.032634 138.59256 -60.157213 -303.53325 -221.9614 0 424200 -221.96374 -221.96374 -2.9654475 -14.101676 -6.2289745 11.434308 -221.96374 0 424300 -221.96399 -221.96399 3.023649 3.5977251 4.282524 1.1906979 -221.96399 0 424400 -221.964 -221.964 -0.020918601 -0.021741684 0.14183881 -0.18285293 -221.964 0 424500 -221.964 -221.964 -0.011011885 -0.043559887 -0.019460125 0.029984357 -221.964 0 424600 -221.964 -221.964 0.0022199896 -0.0071274299 0.009821601 0.0039657977 -221.964 0 424700 -221.964 -221.964 -8.4768082e-07 -8.7852071e-06 1.7567538e-05 -1.1325373e-05 -221.964 0 424800 -221.964 -221.964 -2.5730275e-08 -4.1980896e-08 -8.6042451e-09 -2.6605684e-08 -221.964 0 424860 -221.964 -221.964 9.7444332e-09 1.29542e-08 6.1926364e-09 1.0086463e-08 -221.964 0 Loop time of 7.5871 on 1 procs for 687 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 = -221.961398069 -221.963996982 -221.963996982 Force two-norm initial, final = 0.76454 4.33068e-11 Force max component initial, final = 0.670439 2.86001e-11 Final line search alpha, max atom move = 1 2.86001e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3907 | 6.3907 | 6.3907 | 0.0 | 84.23 Neigh | 0.40123 | 0.40123 | 0.40123 | 0.0 | 5.29 Comm | 0.18775 | 0.18775 | 0.18775 | 0.0 | 2.47 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.002002 | 0.002002 | 0.002002 | 0.0 | 0.03 Other | | 0.6052 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 424860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424860 -222.03994 -222.03994 -78.172502 136.56663 -52.911792 -318.17234 -222.03994 0 424900 -222.04269 -222.04269 -12.578483 -6.8239931 -27.335057 -3.5764005 -222.04269 0 425000 -222.04285 -222.04285 -1.2502816 -4.3592344 -0.95294419 1.5613338 -222.04285 0 425100 -222.04286 -222.04286 0.63307908 -0.41524022 1.6589553 0.6555222 -222.04286 0 425200 -222.04286 -222.04286 -0.51658122 -0.73583113 -0.58166745 -0.23224509 -222.04286 0 425300 -222.04286 -222.04286 -0.037559288 0.0067580497 -0.053883702 -0.06555221 -222.04286 0 425400 -222.04286 -222.04286 0.019831423 0.017780392 0.017917494 0.023796383 -222.04286 0 425500 -222.04286 -222.04286 -0.00053895912 -0.0011502154 -0.00093505148 0.00046838952 -222.04286 0 425576 -222.04286 -222.04286 3.6115798e-06 5.8417517e-06 4.3991462e-06 5.9384162e-07 -222.04286 0 Loop time of 8.07517 on 1 procs for 716 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.039943715 -222.042861149 -222.042861149 Force two-norm initial, final = 0.790438 2.61193e-07 Force max component initial, final = 0.702614 5.00882e-08 Final line search alpha, max atom move = 1 5.00882e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7742 | 6.7742 | 6.7742 | 0.0 | 83.89 Neigh | 0.56126 | 0.56126 | 0.56126 | 0.0 | 6.95 Comm | 0.15315 | 0.15315 | 0.15315 | 0.0 | 1.90 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.021838 | 0.021838 | 0.021838 | 0.0 | 0.27 Other | | 0.5645 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 138 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 : 425576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425576 -222.11733 -222.11733 -75.661054 138.31994 -54.889834 -310.41327 -222.11733 0 425600 -222.11986 -222.11986 -0.090969581 -2.3689887 10.147592 -8.0515117 -222.11986 0 425700 -222.12016 -222.12016 4.8679918 1.9204407 3.4828523 9.2006824 -222.12016 0 425800 -222.12017 -222.12017 -0.18125375 -0.38385081 -0.087645225 -0.072265225 -222.12017 0 425900 -222.12017 -222.12017 -0.091617449 -0.056371843 -0.18144023 -0.037040272 -222.12017 0 426000 -222.12017 -222.12017 -0.019663672 -0.016429339 -0.012452709 -0.030108969 -222.12017 0 426100 -222.12017 -222.12017 -0.00044085494 -0.00066239083 -0.0002956739 -0.00036450008 -222.12017 0 426200 -222.12017 -222.12017 -3.7891626e-07 5.7598164e-07 -1.5353384e-06 -1.7739204e-07 -222.12017 0 426300 -222.12017 -222.12017 7.6577545e-09 -7.5785973e-09 2.6179361e-08 4.3724994e-09 -222.12017 0 426328 -222.12017 -222.12017 2.2703812e-09 -7.3221127e-10 2.3604682e-09 5.1828866e-09 -222.12017 0 Loop time of 8.26606 on 1 procs for 752 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.117325078 -222.120173868 -222.120173868 Force two-norm initial, final = 0.776801 1.82728e-11 Force max component initial, final = 0.685321 1.14441e-11 Final line search alpha, max atom move = 1 1.14441e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1334 | 7.1334 | 7.1334 | 0.0 | 86.30 Neigh | 0.26676 | 0.26676 | 0.26676 | 0.0 | 3.23 Comm | 0.23106 | 0.23106 | 0.23106 | 0.0 | 2.80 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.02 Other | | 0.633 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426328 -222.18666 -222.18666 -59.729075 146.14994 -51.656718 -273.68045 -222.18666 0 426400 -222.1889 -222.1889 -1.4821348 -2.2370559 -2.6080599 0.39871156 -222.1889 0 426500 -222.18895 -222.18895 1.1549651 0.28559833 1.7887765 1.3905205 -222.18895 0 426600 -222.18895 -222.18895 0.078451547 0.004954591 0.075762783 0.15463727 -222.18895 0 426700 -222.18895 -222.18895 0.097346023 0.14725478 -0.078496591 0.22327988 -222.18895 0 426800 -222.18895 -222.18895 0.00012440298 -0.0036362623 -0.0043250516 0.0083345229 -222.18895 0 426900 -222.18895 -222.18895 -0.00056499837 -0.0032905284 -0.003924803 0.0055203362 -222.18895 0 427000 -222.18895 -222.18895 -0.0031726362 -0.0056263779 -0.0044009497 0.00050941899 -222.18895 0 427100 -222.18895 -222.18895 4.1136419e-07 -1.0519332e-05 8.7762242e-06 2.9772006e-06 -222.18895 0 427200 -222.18895 -222.18895 3.5596106e-11 -1.0320253e-09 -1.9704141e-09 3.1092277e-09 -222.18895 0 427261 -222.18895 -222.18895 -5.8346511e-10 6.1873513e-10 -1.9823535e-09 -3.8677696e-10 -222.18895 0 Loop time of 10.1922 on 1 procs for 933 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 = -222.186657876 -222.188946541 -222.188946541 Force two-norm initial, final = 0.70893 5.34448e-12 Force max component initial, final = 0.604091 4.37536e-12 Final line search alpha, max atom move = 1 4.37536e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7291 | 8.7291 | 8.7291 | 0.0 | 85.65 Neigh | 0.37088 | 0.37088 | 0.37088 | 0.0 | 3.64 Comm | 0.37047 | 0.37047 | 0.37047 | 0.0 | 3.63 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0019953 | 0.0019953 | 0.0019953 | 0.0 | 0.02 Other | | 0.7194 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 427261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427261 -222.24083 -222.24083 -37.591978 140.94884 -44.912278 -208.81249 -222.24083 0 427300 -222.24213 -222.24213 -4.8239275 -28.626364 22.438391 -8.2838091 -222.24213 0 427400 -222.24221 -222.24221 0.39157108 0.77752178 0.4410257 -0.043834218 -222.24221 0 427500 -222.24221 -222.24221 0.44538407 0.24486266 0.15316587 0.93812367 -222.24221 0 427600 -222.24221 -222.24221 0.035081452 -0.0081066827 0.0090679937 0.10428305 -222.24221 0 427700 -222.24221 -222.24221 0.0023653346 -0.00011896062 0.015040415 -0.0078254506 -222.24221 0 427800 -222.24221 -222.24221 0.0013406537 0.0094537616 -0.0029098767 -0.0025219238 -222.24221 0 427900 -222.24221 -222.24221 -1.8556307e-07 3.2736164e-06 2.9486337e-06 -6.7789393e-06 -222.24221 0 428000 -222.24221 -222.24221 -3.8288368e-10 4.5189725e-08 -5.3723602e-08 7.3852255e-09 -222.24221 0 428066 -222.24221 -222.24221 6.5057002e-09 9.1120658e-09 8.461833e-09 1.9432018e-09 -222.24221 0 Loop time of 8.84419 on 1 procs for 805 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.240829843 -222.242212914 -222.242212914 Force two-norm initial, final = 0.575599 4.66548e-11 Force max component initial, final = 0.460822 2.01016e-11 Final line search alpha, max atom move = 1 2.01016e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6417 | 7.6417 | 7.6417 | 0.0 | 86.40 Neigh | 0.39721 | 0.39721 | 0.39721 | 0.0 | 4.49 Comm | 0.14896 | 0.14896 | 0.14896 | 0.0 | 1.68 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.02 Other | | 0.6543 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 95 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 : 428066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428066 -222.27241 -222.27241 -50.053536 50.644373 -51.5975 -149.20748 -222.27241 0 428100 -222.27299 -222.27299 -1.4079422 -3.1307614 1.3333576 -2.4264229 -222.27299 0 428200 -222.27302 -222.27302 -0.92982137 -1.6644638 -1.8023764 0.67737607 -222.27302 0 428300 -222.27303 -222.27303 0.19214991 0.92264751 -0.0010422869 -0.3451555 -222.27303 0 428400 -222.27303 -222.27303 -0.034266354 -0.071024892 -0.016233622 -0.015540548 -222.27303 0 428500 -222.27303 -222.27303 -0.0016235031 0.0022764875 -0.0035497034 -0.0035972933 -222.27303 0 428600 -222.27303 -222.27303 -2.4492501e-06 -1.6480975e-05 3.8854235e-05 -2.9721011e-05 -222.27303 0 428606 -222.27303 -222.27303 -0.0001893434 -9.9873173e-06 -0.0002586162 -0.00029942668 -222.27303 0 Loop time of 6.01061 on 1 procs for 540 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.272411151 -222.273025743 -222.273025743 Force two-norm initial, final = 0.372954 9.07779e-07 Force max component initial, final = 0.329246 6.60751e-07 Final line search alpha, max atom move = 1 6.60751e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1198 | 5.1198 | 5.1198 | 0.0 | 85.18 Neigh | 0.25926 | 0.25926 | 0.25926 | 0.0 | 4.31 Comm | 0.15127 | 0.15127 | 0.15127 | 0.0 | 2.52 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.02 Other | | 0.4788 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 428606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428606 -222.2768 -222.2768 -17.145558 4.9218345 -17.773319 -38.585189 -222.2768 0 428700 -222.27688 -222.27688 0.20113705 0.3276308 0.4688712 -0.19309085 -222.27688 0 428800 -222.27688 -222.27688 -0.0484338 0.40991211 2.8088962 -3.3641097 -222.27688 0 428900 -222.27688 -222.27688 0.11941171 0.14908905 0.16176969 0.047376388 -222.27688 0 429000 -222.27688 -222.27688 0.0008461627 0.00047851898 0.0014349254 0.0006250437 -222.27688 0 429013 -222.27688 -222.27688 -1.3123637e-06 3.8962414e-05 -0.00070069022 0.00065779072 -222.27688 0 Loop time of 4.43346 on 1 procs for 407 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 = -222.276795623 -222.276881282 -222.276881282 Force two-norm initial, final = 0.0973661 3.31847e-06 Force max component initial, final = 0.0851325 1.54595e-06 Final line search alpha, max atom move = 1 1.54595e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8111 | 3.8111 | 3.8111 | 0.0 | 85.96 Neigh | 0.16622 | 0.16622 | 0.16622 | 0.0 | 3.75 Comm | 0.055072 | 0.055072 | 0.055072 | 0.0 | 1.24 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.02 Other | | 0.4 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 40 Dangerous builds = 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 : 429013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429013 -222.25269 -222.25269 30.550937 5.9178869 -16.309081 102.044 -222.25269 0 429100 -222.2531 -222.2531 2.6434325 4.3168344 0.21352993 3.3999331 -222.2531 0 429200 -222.25311 -222.25311 0.24407507 1.6759174 0.044229377 -0.98792153 -222.25311 0 429300 -222.25311 -222.25311 -0.11747161 0.75270237 -1.2933492 0.18823197 -222.25311 0 429400 -222.25311 -222.25311 0.092286547 0.11282311 0.74399787 -0.57996133 -222.25311 0 429500 -222.25311 -222.25311 0.23973668 0.42720613 0.2321955 0.059808406 -222.25311 0 429600 -222.25311 -222.25311 -0.02042149 -0.025753499 -0.037952111 0.0024411392 -222.25311 0 429700 -222.25311 -222.25311 -0.021690111 -0.029629448 -0.031803279 -0.003637606 -222.25311 0 429800 -222.25311 -222.25311 -5.1854647e-05 8.2995725e-05 -0.00030392139 6.5361722e-05 -222.25311 0 429891 -222.25311 -222.25311 1.9908749e-05 2.322625e-07 2.9626402e-05 2.9867583e-05 -222.25311 0 Loop time of 9.53442 on 1 procs for 878 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 = -222.252693517 -222.253111385 -222.253111385 Force two-norm initial, final = 0.235421 9.88042e-08 Force max component initial, final = 0.225136 6.58942e-08 Final line search alpha, max atom move = 1 6.58942e-08 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3937 | 8.3937 | 8.3937 | 0.0 | 88.04 Neigh | 0.2414 | 0.2414 | 0.2414 | 0.0 | 2.53 Comm | 0.25768 | 0.25768 | 0.25768 | 0.0 | 2.70 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0021758 | 0.0021758 | 0.0021758 | 0.0 | 0.02 Other | | 0.6391 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 429891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429891 -222.20142 -222.20142 50.901536 -55.172727 -2.6178747 210.49521 -222.20142 0 429900 -222.20237 -222.20237 -110.3836 -154.8157 -58.374821 -117.96028 -222.20237 0 430000 -222.20276 -222.20276 -3.5292143 -6.7377814 -4.8771872 1.0273258 -222.20276 0 430100 -222.20277 -222.20277 0.36576335 0.46996588 -0.37033943 0.9976636 -222.20277 0 430200 -222.20277 -222.20277 0.0030307641 0.24984029 -1.0681014 0.8273534 -222.20277 0 430300 -222.20277 -222.20277 -0.12476167 -0.028877858 -0.18654797 -0.15885919 -222.20277 0 430400 -222.20277 -222.20277 1.584626e-05 9.833623e-05 0.0052365467 -0.0052873441 -222.20277 0 430500 -222.20277 -222.20277 1.7398151e-06 7.5324768e-06 5.7095652e-05 -5.9408683e-05 -222.20277 0 430600 -222.20277 -222.20277 9.1771069e-08 3.7712894e-06 3.7528738e-06 -7.2488501e-06 -222.20277 0 430612 -222.20277 -222.20277 -5.5995372e-07 1.3822558e-05 7.6488661e-06 -2.3151285e-05 -222.20277 0 Loop time of 7.86194 on 1 procs for 721 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 = -222.201416854 -222.202766346 -222.202766346 Force two-norm initial, final = 0.49318 6.19206e-08 Force max component initial, final = 0.464458 5.10788e-08 Final line search alpha, max atom move = 1 5.10788e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7921 | 6.7921 | 6.7921 | 0.0 | 86.39 Neigh | 0.28587 | 0.28587 | 0.28587 | 0.0 | 3.64 Comm | 0.24032 | 0.24032 | 0.24032 | 0.0 | 3.06 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0015428 | 0.0015428 | 0.0015428 | 0.0 | 0.02 Other | | 0.5418 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 430612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430612 -222.12854 -222.12854 73.739574 -90.221016 9.6476396 301.7921 -222.12854 0 430700 -222.13107 -222.13107 -1.4747945 -5.5894491 -2.4844506 3.6495163 -222.13107 0 430800 -222.13111 -222.13111 0.8809513 1.0028185 0.95860295 0.68143243 -222.13111 0 430900 -222.13111 -222.13111 0.027055817 -0.0033825505 0.20607504 -0.12152504 -222.13111 0 431000 -222.13111 -222.13111 -0.00038758147 0.011170279 0.010919155 -0.023252179 -222.13111 0 431100 -222.13111 -222.13111 0.0035322018 -0.0074318736 0.015937518 0.0020909607 -222.13111 0 431200 -222.13111 -222.13111 0.00084557308 0.00091590835 0.0012990646 0.00032174627 -222.13111 0 431300 -222.13111 -222.13111 0.0030517011 0.0028937758 0.0030897833 0.0031715443 -222.13111 0 431400 -222.13111 -222.13111 1.6721064e-06 -2.2872732e-07 3.0916221e-05 -2.5671175e-05 -222.13111 0 431500 -222.13111 -222.13111 1.8235636e-07 2.6248966e-07 1.0453272e-07 1.8004671e-07 -222.13111 0 431600 -222.13111 -222.13111 -1.3903273e-09 -3.8860366e-09 2.0484068e-09 -2.3333522e-09 -222.13111 0 431700 -222.13111 -222.13111 4.146037e-10 6.7956239e-11 7.2037798e-10 4.554769e-10 -222.13111 0 431702 -222.13111 -222.13111 2.701405e-09 -1.0344049e-09 7.2725583e-09 1.8660617e-09 -222.13111 0 Loop time of 12.0116 on 1 procs for 1090 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.128543 -222.131106481 -222.131106481 Force two-norm initial, final = 0.713539 1.68943e-11 Force max component initial, final = 0.666014 1.60517e-11 Final line search alpha, max atom move = 1 1.60517e-11 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.31 | 10.31 | 10.31 | 0.0 | 85.83 Neigh | 0.56603 | 0.56603 | 0.56603 | 0.0 | 4.71 Comm | 0.24834 | 0.24834 | 0.24834 | 0.0 | 2.07 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.02393 | 0.02393 | 0.02393 | 0.0 | 0.20 Other | | 0.8629 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 133 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 : 431702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431702 -222.04186 -222.04186 68.928026 -147.62819 12.653883 341.75839 -222.04186 0 431800 -222.04524 -222.04524 -0.21551998 -0.77399486 -0.012337097 0.139772 -222.04524 0 431900 -222.04524 -222.04524 -0.044565058 0.32298264 -0.51625894 0.059581129 -222.04524 0 432000 -222.04524 -222.04524 0.44862465 0.80643673 0.39553079 0.14390641 -222.04524 0 432100 -222.04524 -222.04524 -0.33953959 -0.14355718 -0.15263459 -0.72242699 -222.04524 0 432200 -222.04524 -222.04524 0.0046601387 0.013173995 0.0087444965 -0.0079380756 -222.04524 0 432300 -222.04524 -222.04524 0.0076107015 0.0098786986 0.0043681994 0.0085852065 -222.04524 0 432348 -222.04524 -222.04524 0.00021318471 0.00033437505 -0.0016035687 0.0019087478 -222.04524 0 Loop time of 7.16519 on 1 procs for 646 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.041860682 -222.045242188 -222.045242188 Force two-norm initial, final = 0.843199 5.58256e-06 Force max component initial, final = 0.754361 4.21243e-06 Final line search alpha, max atom move = 1 4.21243e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2461 | 6.2461 | 6.2461 | 0.0 | 87.17 Neigh | 0.27929 | 0.27929 | 0.27929 | 0.0 | 3.90 Comm | 0.2407 | 0.2407 | 0.2407 | 0.0 | 3.36 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.021746 | 0.021746 | 0.021746 | 0.0 | 0.30 Other | | 0.3772 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432348 -221.95001 -221.95001 75.621957 -164.72288 18.313866 373.27489 -221.95001 0 432400 -221.95402 -221.95402 42.602816 53.173993 75.249199 -0.61474279 -221.95402 0 432500 -221.95412 -221.95412 -0.027002123 0.029814247 0.12072768 -0.23154829 -221.95412 0 432600 -221.95412 -221.95412 0.15508267 0.080951818 0.35875358 0.025542595 -221.95412 0 432700 -221.95412 -221.95412 0.19638757 0.35163827 -0.049093011 0.28661745 -221.95412 0 432800 -221.95412 -221.95412 -0.045148697 -0.050738674 -0.025572051 -0.059135366 -221.95412 0 432900 -221.95412 -221.95412 0.0010003676 0.00097233404 0.00098496091 0.0010438078 -221.95412 0 432994 -221.95412 -221.95412 -6.5523982e-07 8.8510666e-06 -1.0123263e-05 -6.9352325e-07 -221.95412 0 Loop time of 7.2625 on 1 procs for 646 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 = -221.950010773 -221.954124309 -221.954124309 Force two-norm initial, final = 0.924043 3.33894e-08 Force max component initial, final = 0.824085 2.23527e-08 Final line search alpha, max atom move = 1 2.23527e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2248 | 6.2248 | 6.2248 | 0.0 | 85.71 Neigh | 0.34016 | 0.34016 | 0.34016 | 0.0 | 4.68 Comm | 0.22182 | 0.22182 | 0.22182 | 0.0 | 3.05 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0014412 | 0.0014412 | 0.0014412 | 0.0 | 0.02 Other | | 0.4741 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 432994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432994 -221.85976 -221.85976 82.6283 -152.85227 23.150845 377.58633 -221.85976 0 433000 -221.86245 -221.86245 -16.864884 -10.390466 -18.521548 -21.682636 -221.86245 0 433100 -221.86364 -221.86364 -5.268698 -14.154861 -29.62774 27.976507 -221.86364 0 433200 -221.86367 -221.86367 -0.25409908 -0.3441375 -0.28701361 -0.13114614 -221.86367 0 433300 -221.86367 -221.86367 0.33128363 0.45770132 -0.1155163 0.65166586 -221.86367 0 433400 -221.86367 -221.86367 -0.076404967 -0.12091273 -0.046232719 -0.06206945 -221.86367 0 433500 -221.86367 -221.86367 -0.03079837 -0.069345189 0.016870988 -0.03992091 -221.86367 0 433600 -221.86367 -221.86367 -0.017764122 0.0069917018 -0.0058651688 -0.0544189 -221.86367 0 433700 -221.86367 -221.86367 0.028968326 0.012898787 0.031496556 0.042509633 -221.86367 0 433800 -221.86367 -221.86367 0.00020090412 0.00052993164 0.00048398283 -0.00041120212 -221.86367 0 433900 -221.86367 -221.86367 6.3146656e-05 0.00010903773 6.3150874e-05 1.7251367e-05 -221.86367 0 434000 -221.86367 -221.86367 3.8225023e-06 1.4341069e-06 1.3294761e-05 -3.2613607e-06 -221.86367 0 434100 -221.86367 -221.86367 1.3352428e-09 2.1031684e-08 -2.3880115e-08 6.8541592e-09 -221.86367 0 434123 -221.86367 -221.86367 2.0524268e-08 2.6740035e-08 1.4651176e-08 2.0181593e-08 -221.86367 0 Loop time of 12.3867 on 1 procs for 1129 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 = -221.859759584 -221.863665924 -221.863665924 Force two-norm initial, final = 0.923528 8.74473e-11 Force max component initial, final = 0.833813 5.90775e-11 Final line search alpha, max atom move = 1 5.90775e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.543 | 10.543 | 10.543 | 0.0 | 85.11 Neigh | 0.54096 | 0.54096 | 0.54096 | 0.0 | 4.37 Comm | 0.3335 | 0.3335 | 0.3335 | 0.0 | 2.69 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.06364 | 0.06364 | 0.06364 | 0.0 | 0.51 Other | | 0.9055 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434123 -221.7753 -221.7753 91.283283 -131.59084 27.761023 377.67967 -221.7753 0 434200 -221.7789 -221.7789 -1.5445045 -3.6712158 -1.1641888 0.20189098 -221.7789 0 434300 -221.77893 -221.77893 0.11331001 -2.7611961 4.6698463 -1.5687202 -221.77893 0 434400 -221.77893 -221.77893 -0.30969699 -0.48531483 -0.32370816 -0.12006797 -221.77893 0 434500 -221.77893 -221.77893 0.0035693283 0.018479088 0.013676444 -0.021447547 -221.77893 0 434600 -221.77893 -221.77893 0.0069781977 0.0069366751 0.006750793 0.007247125 -221.77893 0 434700 -221.77893 -221.77893 4.6053559e-05 -0.00020026486 0.00038354507 -4.5119537e-05 -221.77893 0 434800 -221.77893 -221.77893 4.6746206e-05 0.00014311588 -3.2216951e-05 2.9339688e-05 -221.77893 0 434900 -221.77893 -221.77893 -4.3349626e-09 -1.3316337e-08 -1.2257911e-08 1.2569361e-08 -221.77893 0 434907 -221.77893 -221.77893 1.5114618e-07 4.7405022e-08 2.2338293e-07 1.8265058e-07 -221.77893 0 Loop time of 8.62862 on 1 procs for 784 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.775300871 -221.778933178 -221.778933178 Force two-norm initial, final = 0.906307 6.49747e-10 Force max component initial, final = 0.834221 4.93498e-10 Final line search alpha, max atom move = 1 4.93498e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8181 | 7.8181 | 7.8181 | 0.0 | 90.61 Neigh | 0.26848 | 0.26848 | 0.26848 | 0.0 | 3.11 Comm | 0.14542 | 0.14542 | 0.14542 | 0.0 | 1.69 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0017245 | 0.0017245 | 0.0017245 | 0.0 | 0.02 Other | | 0.3946 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 434907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434907 -221.70081 -221.70081 81.678845 -117.76918 25.784266 337.02145 -221.70081 0 435000 -221.70363 -221.70363 -0.12477767 15.161156 -14.75661 -0.77887963 -221.70363 0 435100 -221.70366 -221.70366 -0.0082524557 -0.65750132 0.10678454 0.52595941 -221.70366 0 435200 -221.70366 -221.70366 0.030257192 -0.072292711 0.12704478 0.036019506 -221.70366 0 435300 -221.70366 -221.70366 -0.01850688 -0.034631546 -0.011491037 -0.0093980575 -221.70366 0 435400 -221.70366 -221.70366 -0.00020776169 0.00051583866 0.0013608318 -0.0024999555 -221.70366 0 435500 -221.70366 -221.70366 -0.00095682248 -0.0018836917 -0.00091747183 -6.930392e-05 -221.70366 0 435600 -221.70366 -221.70366 -8.6457251e-05 -7.3191678e-05 -0.00011334242 -7.2837653e-05 -221.70366 0 435645 -221.70366 -221.70366 1.2271585e-06 5.5548669e-06 -3.0068164e-06 1.1334249e-06 -221.70366 0 Loop time of 8.2758 on 1 procs for 738 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 = -221.700805118 -221.703660021 -221.703660021 Force two-norm initial, final = 0.80902 1.55678e-08 Force max component initial, final = 0.744614 1.22779e-08 Final line search alpha, max atom move = 1 1.22779e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9572 | 6.9572 | 6.9572 | 0.0 | 84.07 Neigh | 0.40784 | 0.40784 | 0.40784 | 0.0 | 4.93 Comm | 0.23625 | 0.23625 | 0.23625 | 0.0 | 2.85 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 0.02 Other | | 0.6726 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 118 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 : 435645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435645 -221.63858 -221.63858 68.809936 -98.503491 22.333559 282.59974 -221.63858 0 435700 -221.64051 -221.64051 0.060052065 3.3669284 -5.3408595 2.1540873 -221.64051 0 435800 -221.64057 -221.64057 -0.10601119 -0.019995931 -0.13986371 -0.15817392 -221.64057 0 435900 -221.64057 -221.64057 0.0022780844 -0.098600232 0.011833894 0.093600591 -221.64057 0 436000 -221.64057 -221.64057 -0.020557699 0.0060857684 -0.0065764935 -0.061182371 -221.64057 0 436100 -221.64057 -221.64057 -0.00021829176 -0.00025141549 -0.00023881207 -0.00016464773 -221.64057 0 436200 -221.64057 -221.64057 -1.0112203e-06 -1.4559399e-06 -5.8107561e-07 -9.9664542e-07 -221.64057 0 436300 -221.64057 -221.64057 -6.7575412e-08 9.5288442e-08 -7.4257267e-08 -2.2375741e-07 -221.64057 0 436400 -221.64057 -221.64057 -1.0562422e-08 -8.9587415e-09 -3.1788745e-08 9.0602213e-09 -221.64057 0 436430 -221.64057 -221.64057 -4.4533267e-09 -3.8375346e-09 -4.9662544e-09 -4.5561911e-09 -221.64057 0 Loop time of 8.4784 on 1 procs for 785 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 = -221.638578003 -221.640569983 -221.640569983 Force two-norm initial, final = 0.678242 1.98128e-11 Force max component initial, final = 0.624528 1.09767e-11 Final line search alpha, max atom move = 1 1.09767e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3392 | 7.3392 | 7.3392 | 0.0 | 86.56 Neigh | 0.20257 | 0.20257 | 0.20257 | 0.0 | 2.39 Comm | 0.27321 | 0.27321 | 0.27321 | 0.0 | 3.22 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.022205 | 0.022205 | 0.022205 | 0.0 | 0.26 Other | | 0.6409 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436430 -221.59026 -221.59026 53.766333 -75.517618 17.925329 218.89129 -221.59026 0 436500 -221.59144 -221.59144 -4.4973778 4.9639291 -15.25368 -3.2023822 -221.59144 0 436600 -221.59145 -221.59145 0.062079041 -0.0016616527 0.45553929 -0.26764051 -221.59145 0 436700 -221.59145 -221.59145 -0.12514583 0.18460435 -0.78896352 0.22892167 -221.59145 0 436800 -221.59145 -221.59145 -0.029671039 -0.086341768 0.14551624 -0.14818759 -221.59145 0 436900 -221.59145 -221.59145 -0.024348373 -0.0057302362 -0.079644204 0.012329321 -221.59145 0 437000 -221.59145 -221.59145 -0.0050574609 -0.0030710324 -0.0066798091 -0.0054215411 -221.59145 0 437088 -221.59145 -221.59145 -0.00069059706 0.0035145173 -0.0031686546 -0.0024176539 -221.59145 0 Loop time of 7.25228 on 1 procs for 658 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 = -221.590261671 -221.591454124 -221.591454124 Force two-norm initial, final = 0.524855 1.50009e-05 Force max component initial, final = 0.483839 7.77052e-06 Final line search alpha, max atom move = 1 7.77052e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5006 | 6.5006 | 6.5006 | 0.0 | 89.64 Neigh | 0.26365 | 0.26365 | 0.26365 | 0.0 | 3.64 Comm | 0.13137 | 0.13137 | 0.13137 | 0.0 | 1.81 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 0.02 Other | | 0.3549 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 66 Dangerous builds = 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 : 437088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437088 -221.55699 -221.55699 30.373233 -62.364292 7.159171 146.32482 -221.55699 0 437100 -221.55742 -221.55742 -3.8807746 -13.563377 -6.6728685 8.593922 -221.55742 0 437200 -221.55753 -221.55753 1.0639156 3.0338203 -0.28123614 0.43916282 -221.55753 0 437300 -221.55753 -221.55753 0.3484503 -0.46474111 0.033650851 1.4764412 -221.55753 0 437400 -221.55753 -221.55753 0.0001570532 -0.054421624 0.048756048 0.0061367361 -221.55753 0 437500 -221.55753 -221.55753 0.0011174212 -0.19763162 0.10470215 0.096281725 -221.55753 0 437600 -221.55753 -221.55753 0.016358206 0.0094924559 0.017117939 0.022464224 -221.55753 0 437700 -221.55753 -221.55753 0.027020779 0.023813613 0.023763266 0.033485457 -221.55753 0 437800 -221.55753 -221.55753 0.028078422 0.060693413 0.089658169 -0.066116315 -221.55753 0 437900 -221.55753 -221.55753 0.0003174137 0.00041525769 0.00037357649 0.00016340691 -221.55753 0 Loop time of 8.81445 on 1 procs for 812 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.556988764 -221.557529712 -221.557529712 Force two-norm initial, final = 0.3595 1.5721e-06 Force max component initial, final = 0.323492 9.18202e-07 Final line search alpha, max atom move = 1 9.18202e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7371 | 7.7371 | 7.7371 | 0.0 | 87.78 Neigh | 0.23582 | 0.23582 | 0.23582 | 0.0 | 2.68 Comm | 0.24432 | 0.24432 | 0.24432 | 0.0 | 2.77 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0018733 | 0.0018733 | 0.0018733 | 0.0 | 0.02 Other | | 0.595 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437900 -221.54073 -221.54073 25.028126 -23.053028 4.4511214 93.686284 -221.54073 0 438000 -221.5409 -221.5409 -0.24608482 -0.50922871 -0.1388574 -0.090168334 -221.5409 0 438100 -221.54091 -221.54091 0.62712387 0.70148883 1.3433835 -0.16350072 -221.54091 0 438200 -221.54091 -221.54091 -0.049182667 0.19762798 -0.12850175 -0.21667424 -221.54091 0 438300 -221.54091 -221.54091 -0.0030629208 0.0031273188 -0.0018266421 -0.010489439 -221.54091 0 438400 -221.54091 -221.54091 -0.0020564225 0.00097130037 -0.00055917299 -0.0065813949 -221.54091 0 438498 -221.54091 -221.54091 -0.00010005813 -0.00024279706 -0.00029074939 0.00023337204 -221.54091 0 Loop time of 6.50473 on 1 procs for 598 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.540727422 -221.540905204 -221.540905204 Force two-norm initial, final = 0.217059 1.35651e-06 Force max component initial, final = 0.20714 6.4289e-07 Final line search alpha, max atom move = 1 6.4289e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6979 | 5.6979 | 5.6979 | 0.0 | 87.60 Neigh | 0.14931 | 0.14931 | 0.14931 | 0.0 | 2.30 Comm | 0.19475 | 0.19475 | 0.19475 | 0.0 | 2.99 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.0013134 | 0.0013134 | 0.0013134 | 0.0 | 0.02 Other | | 0.4612 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438498 -221.54116 -221.54116 13.463449 14.606763 4.0744589 21.709125 -221.54116 0 438500 -221.54116 -221.54116 -0.16076731 -0.031268835 4.573282 -5.0243151 -221.54116 0 438600 -221.54119 -221.54119 0.63758392 0.19528546 0.22415023 1.4933161 -221.54119 0 438700 -221.54119 -221.54119 0.40226608 0.33749397 -0.15393755 1.0232418 -221.54119 0 438800 -221.54119 -221.54119 0.11428895 0.10663773 0.45845023 -0.2222211 -221.54119 0 438900 -221.54119 -221.54119 -0.28627103 -0.29787644 -0.19372053 -0.36721612 -221.54119 0 439000 -221.54119 -221.54119 -0.074343289 -0.0080363071 -0.12831968 -0.086673883 -221.54119 0 439100 -221.54119 -221.54119 -8.5325841e-05 0.0024919675 -0.00092345944 -0.0018244856 -221.54119 0 439200 -221.54119 -221.54119 -0.0003796154 0.00014736727 0.0010229959 -0.0023092094 -221.54119 0 439234 -221.54119 -221.54119 0.00016367198 1.928121e-06 0.00027235864 0.00021672916 -221.54119 0 Loop time of 7.86826 on 1 procs for 736 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 = -221.54115685 -221.541190903 -221.541190903 Force two-norm initial, final = 0.0602049 1.11906e-06 Force max component initial, final = 0.0480026 6.02253e-07 Final line search alpha, max atom move = 1 6.02253e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0207 | 7.0207 | 7.0207 | 0.0 | 89.23 Neigh | 0.074636 | 0.074636 | 0.074636 | 0.0 | 0.95 Comm | 0.10268 | 0.10268 | 0.10268 | 0.0 | 1.31 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0016351 | 0.0016351 | 0.0016351 | 0.0 | 0.02 Other | | 0.6683 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439234 -221.55753 -221.55753 -10.689843 37.382229 0.16701641 -69.618773 -221.55753 0 439300 -221.55766 -221.55766 -0.31820573 -1.7605029 -0.98782481 1.7937105 -221.55766 0 439400 -221.55766 -221.55766 0.05503375 0.089881584 0.4737336 -0.39851393 -221.55766 0 439500 -221.55766 -221.55766 0.11971374 0.10079367 0.4138617 -0.15551414 -221.55766 0 439600 -221.55766 -221.55766 0.019043437 -0.11570014 0.10198348 0.07084697 -221.55766 0 439700 -221.55766 -221.55766 0.017734408 0.055902342 -0.051549694 0.048850576 -221.55766 0 439800 -221.55766 -221.55766 0.0031272023 0.017193061 0.0059065411 -0.013717995 -221.55766 0 439900 -221.55766 -221.55766 0.00054303132 0.00042316175 0.00073240615 0.00047352607 -221.55766 0 440000 -221.55766 -221.55766 4.7099539e-08 3.4630268e-06 -5.3452207e-06 2.0234925e-06 -221.55766 0 440100 -221.55766 -221.55766 -2.4677387e-08 -2.8155744e-08 -3.5825676e-08 -1.0050741e-08 -221.55766 0 440152 -221.55766 -221.55766 -6.3925171e-09 9.5821188e-10 -2.6802616e-08 6.6668528e-09 -221.55766 0 Loop time of 9.78429 on 1 procs for 918 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 = -221.557529024 -221.55765996 -221.55765996 Force two-norm initial, final = 0.178254 6.12027e-11 Force max component initial, final = 0.153944 5.92655e-11 Final line search alpha, max atom move = 1 5.92655e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7338 | 8.7338 | 8.7338 | 0.0 | 89.26 Neigh | 0.11654 | 0.11654 | 0.11654 | 0.0 | 1.19 Comm | 0.21166 | 0.21166 | 0.21166 | 0.0 | 2.16 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0023172 | 0.0023172 | 0.0023172 | 0.0 | 0.02 Other | | 0.7196 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 440152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440152 -221.5899 -221.5899 -27.824641 61.122967 -5.7572757 -138.83961 -221.5899 0 440200 -221.59038 -221.59038 -11.69792 -1.3136575 -31.07421 -2.7058937 -221.59038 0 440300 -221.59041 -221.59041 0.12349267 0.16913456 0.79240916 -0.5910657 -221.59041 0 440400 -221.59041 -221.59041 0.71347077 2.3764529 -0.0810333 -0.15500728 -221.59041 0 440500 -221.59041 -221.59041 -0.36344011 0.10510552 -0.015988897 -1.179437 -221.59041 0 440600 -221.59041 -221.59041 -0.011086092 -0.21403404 0.066352709 0.11442306 -221.59041 0 440700 -221.59041 -221.59041 0.050025738 0.15036516 0.024233274 -0.024521217 -221.59041 0 440800 -221.59041 -221.59041 -0.13336585 -0.10046901 -0.094306528 -0.205322 -221.59041 0 440900 -221.59041 -221.59041 0.01159553 0.0065705076 0.012590588 0.015625495 -221.59041 0 441000 -221.59041 -221.59041 0.00016369469 0.00013866084 0.0001762292 0.00017619403 -221.59041 0 441100 -221.59041 -221.59041 4.9783575e-07 5.4652849e-07 7.1081591e-07 2.3616284e-07 -221.59041 0 441179 -221.59041 -221.59041 1.4031437e-09 4.9540023e-09 6.1699245e-10 -1.3615635e-09 -221.59041 0 Loop time of 11.0422 on 1 procs for 1027 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.589897195 -221.590410408 -221.590410408 Force two-norm initial, final = 0.342834 1.60465e-11 Force max component initial, final = 0.306996 1.09522e-11 Final line search alpha, max atom move = 1 1.09522e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8945 | 9.8945 | 9.8945 | 0.0 | 89.61 Neigh | 0.24683 | 0.24683 | 0.24683 | 0.0 | 2.24 Comm | 0.23995 | 0.23995 | 0.23995 | 0.0 | 2.17 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.022568 | 0.022568 | 0.022568 | 0.0 | 0.20 Other | | 0.638 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 441179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441179 -221.63758 -221.63758 -50.614647 82.36446 -26.764005 -207.4444 -221.63758 0 441200 -221.63861 -221.63861 -10.490095 -22.783828 -33.247812 24.561355 -221.63861 0 441300 -221.63872 -221.63872 -16.607682 -11.708879 -28.005846 -10.10832 -221.63872 0 441400 -221.63872 -221.63872 0.67365668 0.99166176 -0.093711406 1.1230197 -221.63872 0 441500 -221.63872 -221.63872 -0.1039957 0.53971846 -0.54158347 -0.31012209 -221.63872 0 441600 -221.63873 -221.63873 0.36694797 -0.28381799 1.0613177 0.32334418 -221.63873 0 441700 -221.63873 -221.63873 -0.0033956372 -0.016635717 -0.0011690548 0.0076178606 -221.63873 0 441779 -221.63873 -221.63873 -0.00016549667 -0.00066112188 -0.00014198627 0.00030661814 -221.63873 0 Loop time of 6.77172 on 1 procs for 600 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 = -221.637584406 -221.638725092 -221.638725092 Force two-norm initial, final = 0.507631 2.44021e-06 Force max component initial, final = 0.458648 1.4613e-06 Final line search alpha, max atom move = 1 1.4613e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8394 | 5.8394 | 5.8394 | 0.0 | 86.23 Neigh | 0.33508 | 0.33508 | 0.33508 | 0.0 | 4.95 Comm | 0.070031 | 0.070031 | 0.070031 | 0.0 | 1.03 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.0013514 | 0.0013514 | 0.0013514 | 0.0 | 0.02 Other | | 0.5257 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 441779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441779 -221.7002 -221.7002 -65.763069 102.11114 -31.39204 -268.00831 -221.7002 0 441800 -221.70185 -221.70185 15.531809 5.948325 18.375106 22.271996 -221.70185 0 441900 -221.70208 -221.70208 12.935902 18.217216 19.924836 0.66565448 -221.70208 0 442000 -221.70211 -221.70211 0.11655658 -0.79841754 0.45086452 0.69722275 -221.70211 0 442100 -221.70211 -221.70211 0.17601537 -0.099072458 0.33736738 0.28975119 -221.70211 0 442200 -221.70211 -221.70211 -0.30468974 -0.3857082 -0.66130059 0.13293958 -221.70211 0 442300 -221.70211 -221.70211 -0.0050388393 0.0070754643 -0.015333862 -0.0068581197 -221.70211 0 442400 -221.70211 -221.70211 -0.015219552 -0.050953494 -0.027920808 0.033215644 -221.70211 0 442500 -221.70211 -221.70211 1.6247991e-05 -0.010905385 0.011173738 -0.00021960842 -221.70211 0 442516 -221.70211 -221.70211 -0.0011018862 -0.0040606916 -2.0863669e-06 0.00075711929 -221.70211 0 Loop time of 8.42256 on 1 procs for 737 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 = -221.70019569 -221.702110404 -221.702110404 Force two-norm initial, final = 0.651497 9.42869e-06 Force max component initial, final = 0.592453 8.97328e-06 Final line search alpha, max atom move = 1 8.97328e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0822 | 7.0822 | 7.0822 | 0.0 | 84.09 Neigh | 0.55099 | 0.55099 | 0.55099 | 0.0 | 6.54 Comm | 0.17239 | 0.17239 | 0.17239 | 0.0 | 2.05 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.017887 | 0.017887 | 0.017887 | 0.0 | 0.21 Other | | 0.5988 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 442516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442516 -221.77584 -221.77584 -78.397888 107.73918 -24.38884 -318.544 -221.77584 0 442600 -221.77853 -221.77853 1.2233737 18.22344 0.11437084 -14.66769 -221.77853 0 442700 -221.77858 -221.77858 -0.0011994981 -0.055577959 -0.010037545 0.062017009 -221.77858 0 442800 -221.77858 -221.77858 -0.032469427 -0.037066627 -0.034946851 -0.025394804 -221.77858 0 442900 -221.77858 -221.77858 -0.003021231 -0.0045020743 0.0004789175 -0.0050405361 -221.77858 0 443000 -221.77858 -221.77858 -0.00099024865 -0.00068519768 0.000813271 -0.0030988193 -221.77858 0 443068 -221.77858 -221.77858 -0.00076830052 0.00020734216 0.0011809733 -0.0036932171 -221.77858 0 Loop time of 6.31963 on 1 procs for 552 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 = -221.775840156 -221.778576016 -221.778576016 Force two-norm initial, final = 0.761795 1.04487e-05 Force max component initial, final = 0.704016 8.16306e-06 Final line search alpha, max atom move = 1 8.16306e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2118 | 5.2118 | 5.2118 | 0.0 | 82.47 Neigh | 0.45811 | 0.45811 | 0.45811 | 0.0 | 7.25 Comm | 0.15984 | 0.15984 | 0.15984 | 0.0 | 2.53 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.02 Other | | 0.4885 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 107 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443068 -221.86086 -221.86086 -86.537437 119.81741 -25.974752 -353.45497 -221.86086 0 443100 -221.86403 -221.86403 -44.047286 -38.345965 -73.937695 -19.858199 -221.86403 0 443200 -221.86431 -221.86431 2.4670354 -0.86290053 4.7026934 3.5613133 -221.86431 0 443300 -221.86431 -221.86431 -0.42707368 0.34752884 0.4100039 -2.0387538 -221.86431 0 443400 -221.86431 -221.86431 -0.027697196 -0.28900214 1.2070005 -1.00109 -221.86431 0 443500 -221.86431 -221.86431 -0.047863845 -0.034133993 -0.10328583 -0.0061717118 -221.86431 0 443600 -221.86431 -221.86431 -0.029048104 -0.011624463 -0.030262218 -0.045257631 -221.86431 0 443700 -221.86431 -221.86431 -0.025860028 -0.02071901 -0.026344094 -0.030516979 -221.86431 0 443800 -221.86431 -221.86431 0.0097644621 0.0081169932 -0.0010596189 0.022236012 -221.86431 0 443900 -221.86431 -221.86431 8.2778359e-06 -5.4400261e-05 0.00013444698 -5.5213207e-05 -221.86431 0 444000 -221.86431 -221.86431 2.7059519e-05 4.0420627e-06 8.7767892e-05 -1.0631397e-05 -221.86431 0 444100 -221.86431 -221.86431 2.3349603e-06 2.1545245e-06 3.0665845e-06 1.7837719e-06 -221.86431 0 444123 -221.86431 -221.86431 -4.0312805e-08 7.3515413e-08 -6.6154373e-07 4.670899e-07 -221.86431 0 Loop time of 11.7216 on 1 procs for 1055 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.860859167 -221.864312308 -221.864312308 Force two-norm initial, final = 0.845488 1.81614e-09 Force max component initial, final = 0.780978 1.46145e-09 Final line search alpha, max atom move = 1 1.46145e-09 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.499 | 10.499 | 10.499 | 0.0 | 89.57 Neigh | 0.49723 | 0.49723 | 0.49723 | 0.0 | 4.24 Comm | 0.20344 | 0.20344 | 0.20344 | 0.0 | 1.74 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0024233 | 0.0024233 | 0.0024233 | 0.0 | 0.02 Other | | 0.5193 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 128 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 : 444123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444123 -221.9515 -221.9515 -90.609516 125.40548 -25.717454 -371.51657 -221.9515 0 444200 -221.95532 -221.95532 -7.0069508 -5.1875254 -3.6689882 -12.164339 -221.95532 0 444300 -221.9554 -221.9554 1.9949393 10.32489 2.7263336 -7.0664054 -221.9554 0 444400 -221.95541 -221.95541 0.20052783 0.78352126 -0.1192492 -0.062688567 -221.95541 0 444500 -221.95541 -221.95541 0.20401767 1.375303 -0.011970509 -0.75127946 -221.95541 0 444600 -221.95541 -221.95541 0.010449544 -0.1815751 0.35051074 -0.137587 -221.95541 0 444700 -221.95541 -221.95541 0.095798083 -0.025296453 0.20948789 0.10320282 -221.95541 0 444800 -221.95541 -221.95541 0.07658517 0.10704782 0.13398949 -0.011281803 -221.95541 0 444900 -221.95541 -221.95541 -0.010701802 0.0011691231 -0.023726102 -0.0095484255 -221.95541 0 445000 -221.95541 -221.95541 -0.00044434193 0.00055700535 -0.001058808 -0.00083122318 -221.95541 0 445100 -221.95541 -221.95541 -8.9555282e-07 -2.9025152e-07 -5.0320734e-07 -1.8931996e-06 -221.95541 0 445171 -221.95541 -221.95541 1.4159179e-07 1.2451829e-07 8.9154127e-08 2.1110295e-07 -221.95541 0 Loop time of 11.8295 on 1 procs for 1048 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 = -221.951499263 -221.955412674 -221.955412674 Force two-norm initial, final = 0.888298 7.10285e-10 Force max component initial, final = 0.820663 4.66375e-10 Final line search alpha, max atom move = 1 4.66375e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7265 | 9.7265 | 9.7265 | 0.0 | 82.22 Neigh | 0.79746 | 0.79746 | 0.79746 | 0.0 | 6.74 Comm | 0.35059 | 0.35059 | 0.35059 | 0.0 | 2.96 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0023704 | 0.0023704 | 0.0023704 | 0.0 | 0.02 Other | | 0.9522 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 202 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 : 445171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445171 -222.04274 -222.04274 -82.786131 138.06167 -20.861544 -365.55852 -222.04274 0 445200 -222.04629 -222.04629 -5.5427985 2.488305 -31.224559 12.107859 -222.04629 0 445300 -222.04664 -222.04664 7.8788658 11.052206 3.0027576 9.5816337 -222.04664 0 445400 -222.04664 -222.04664 0.048176778 -0.14421237 0.16420546 0.12453725 -222.04664 0 445500 -222.04664 -222.04664 0.082514836 -0.00066756827 0.20245333 0.045758747 -222.04664 0 445600 -222.04664 -222.04664 0.19699231 0.24288109 0.29231721 0.055778641 -222.04664 0 445700 -222.04664 -222.04664 0.08016093 0.14091918 0.13088639 -0.03132278 -222.04664 0 445800 -222.04664 -222.04664 -0.065522671 -0.046410625 -0.14963806 -0.00051932767 -222.04664 0 445900 -222.04664 -222.04664 0.011077474 0.011587328 0.042708384 -0.02106329 -222.04664 0 446000 -222.04664 -222.04664 0.00020449081 0.00028229279 0.00012709894 0.00020408071 -222.04664 0 446100 -222.04664 -222.04664 2.4610921e-06 -2.6503695e-05 -1.5767377e-05 4.9654349e-05 -222.04664 0 446200 -222.04664 -222.04664 5.2556822e-07 8.4730385e-07 2.9601701e-07 4.3338379e-07 -222.04664 0 446300 -222.04664 -222.04664 -8.3070153e-10 4.9761779e-09 2.2991114e-09 -9.7673939e-09 -222.04664 0 446307 -222.04664 -222.04664 1.8372067e-08 1.2845018e-08 2.7292851e-08 1.4978331e-08 -222.04664 0 Loop time of 12.2864 on 1 procs for 1136 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 = -222.042743735 -222.046638749 -222.046638749 Force two-norm initial, final = 0.884354 7.71737e-11 Force max component initial, final = 0.807277 6.02627e-11 Final line search alpha, max atom move = 1 6.02627e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.052 | 11.052 | 11.052 | 0.0 | 89.95 Neigh | 0.38616 | 0.38616 | 0.38616 | 0.0 | 3.14 Comm | 0.19555 | 0.19555 | 0.19555 | 0.0 | 1.59 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.0025151 | 0.0025151 | 0.0025151 | 0.0 | 0.02 Other | | 0.6498 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 446307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446307 -222.1285 -222.1285 -76.301372 123.82992 -15.615093 -337.11894 -222.1285 0 446400 -222.13185 -222.13185 -1.8423074 -5.1760867 -1.0353248 0.68448933 -222.13185 0 446500 -222.13189 -222.13189 -0.72473283 5.1432225 -1.8885389 -5.428882 -222.13189 0 446600 -222.13189 -222.13189 -0.2143836 -0.3384621 0.29672483 -0.60141352 -222.13189 0 446700 -222.13189 -222.13189 -0.028516118 -0.027146126 -0.028227741 -0.030174486 -222.13189 0 446800 -222.13189 -222.13189 -0.005986672 -0.0056782429 0.011502573 -0.023784346 -222.13189 0 446900 -222.13189 -222.13189 7.2027259e-05 2.6701936e-05 0.00018999027 -6.1042677e-07 -222.13189 0 447000 -222.13189 -222.13189 1.2952936e-06 -4.4252015e-06 7.8711022e-07 7.5239722e-06 -222.13189 0 447100 -222.13189 -222.13189 2.6560603e-09 -5.1117693e-09 2.8110979e-09 1.0268852e-08 -222.13189 0 447200 -222.13189 -222.13189 6.1582174e-09 4.4302569e-09 3.3591303e-10 1.3708482e-08 -222.13189 0 447243 -222.13189 -222.13189 7.6302191e-10 1.4218682e-09 3.9020503e-10 4.7699249e-10 -222.13189 0 Loop time of 10.2992 on 1 procs for 936 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.128496151 -222.131888952 -222.131888952 Force two-norm initial, final = 0.812817 3.84646e-12 Force max component initial, final = 0.744286 3.13769e-12 Final line search alpha, max atom move = 1 3.13769e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7268 | 8.7268 | 8.7268 | 0.0 | 84.73 Neigh | 0.42255 | 0.42255 | 0.42255 | 0.0 | 4.10 Comm | 0.21776 | 0.21776 | 0.21776 | 0.0 | 2.11 Output | 0.020706 | 0.020706 | 0.020706 | 0.0 | 0.20 Modify | 0.0020764 | 0.0020764 | 0.0020764 | 0.0 | 0.02 Other | | 0.9093 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 447243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447243 -222.20037 -222.20037 -68.702092 85.573501 -8.9413472 -282.73843 -222.20037 0 447300 -222.20272 -222.20272 -3.3036153 13.987589 -18.341423 -5.5570115 -222.20272 0 447400 -222.20281 -222.20281 1.077207 2.2150185 -0.44752767 1.4641302 -222.20281 0 447500 -222.20281 -222.20281 -0.25136601 -0.18464185 -1.0999883 0.53053217 -222.20281 0 447600 -222.20281 -222.20281 -0.28038353 -0.28262534 0.29947747 -0.85800274 -222.20281 0 447700 -222.20281 -222.20281 -0.65996737 -1.101884 -0.32179781 -0.55622026 -222.20281 0 447800 -222.20281 -222.20281 0.017534273 0.079085937 0.10074181 -0.12722493 -222.20281 0 447900 -222.20281 -222.20281 0.030976556 0.0060324464 0.0085653346 0.078331888 -222.20281 0 448000 -222.20281 -222.20281 -0.00023668092 0.0025964917 -0.0028638065 -0.00044272796 -222.20281 0 448100 -222.20281 -222.20281 -0.00035767508 -0.00045820878 -0.0004515933 -0.00016322316 -222.20281 0 448200 -222.20281 -222.20281 -1.5446173e-06 -2.2322722e-06 -2.7694402e-06 3.6786061e-07 -222.20281 0 448300 -222.20281 -222.20281 -2.8252241e-07 -4.2212718e-07 -1.6472951e-07 -2.6071053e-07 -222.20281 0 448343 -222.20281 -222.20281 -8.662315e-09 2.5193886e-08 -2.5513844e-08 -2.5666988e-08 -222.20281 0 Loop time of 11.8978 on 1 procs for 1100 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.200371653 -222.202809459 -222.202809459 Force two-norm initial, final = 0.669218 1.09284e-10 Force max component initial, final = 0.624086 5.6662e-11 Final line search alpha, max atom move = 1 5.6662e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.524 | 10.524 | 10.524 | 0.0 | 88.45 Neigh | 0.2617 | 0.2617 | 0.2617 | 0.0 | 2.20 Comm | 0.22623 | 0.22623 | 0.22623 | 0.0 | 1.90 Output | 0.020642 | 0.020642 | 0.020642 | 0.0 | 0.17 Modify | 0.043988 | 0.043988 | 0.043988 | 0.0 | 0.37 Other | | 0.8211 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 448343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448343 -222.25126 -222.25126 -61.862283 32.589789 2.656639 -220.83328 -222.25126 0 448400 -222.25256 -222.25256 5.3521746 -0.45017028 13.35052 3.1561745 -222.25256 0 448500 -222.25262 -222.25262 -0.27801011 -0.6616829 -0.1206655 -0.051681936 -222.25262 0 448600 -222.25262 -222.25262 0.49530601 0.76976668 0.43691773 0.27923362 -222.25262 0 448700 -222.25262 -222.25262 0.024672675 -1.0085738 -0.27665463 1.3592464 -222.25262 0 448800 -222.25262 -222.25262 -0.10505175 -0.15774382 -0.057295116 -0.10011631 -222.25262 0 448900 -222.25262 -222.25262 -0.0056145544 -0.0042871801 -0.0090234189 -0.0035330641 -222.25262 0 449000 -222.25262 -222.25262 -6.2468298e-05 -0.00022427137 -0.0001461784 0.00018304487 -222.25262 0 449006 -222.25262 -222.25262 -0.00025119368 -6.7003018e-06 -0.0029726155 0.0022257348 -222.25262 0 Loop time of 7.36141 on 1 procs for 663 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.251260767 -222.252624894 -222.252624894 Force two-norm initial, final = 0.504717 8.28856e-06 Force max component initial, final = 0.487349 6.55922e-06 Final line search alpha, max atom move = 1 6.55922e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1589 | 6.1589 | 6.1589 | 0.0 | 83.66 Neigh | 0.36811 | 0.36811 | 0.36811 | 0.0 | 5.00 Comm | 0.16524 | 0.16524 | 0.16524 | 0.0 | 2.24 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0015085 | 0.0015085 | 0.0015085 | 0.0 | 0.02 Other | | 0.6674 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 449006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449006 -222.27568 -222.27568 -43.410105 -27.51355 16.783864 -119.50063 -222.27568 0 449100 -222.2761 -222.2761 0.00107634 2.4099597 -0.61434341 -1.7923873 -222.2761 0 449200 -222.2761 -222.2761 -0.2553261 -0.80715164 -0.18688508 0.22805842 -222.2761 0 449300 -222.27611 -222.27611 0.19270788 0.31459111 -0.26380942 0.52734195 -222.27611 0 449400 -222.27611 -222.27611 -0.33014726 0.14522194 -0.57842781 -0.55723591 -222.27611 0 449500 -222.27611 -222.27611 0.07903092 0.027207455 0.085852705 0.1240326 -222.27611 0 449600 -222.27611 -222.27611 0.0024661873 -0.014822961 0.00096187548 0.021259648 -222.27611 0 449653 -222.27611 -222.27611 0.00071147504 0.00064444614 0.0017979155 -0.00030793656 -222.27611 0 Loop time of 7.13653 on 1 procs for 647 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 = -222.275678132 -222.276106351 -222.276106351 Force two-norm initial, final = 0.279487 5.21453e-06 Force max component initial, final = 0.263679 3.96655e-06 Final line search alpha, max atom move = 1 3.96655e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1275 | 6.1275 | 6.1275 | 0.0 | 85.86 Neigh | 0.32357 | 0.32357 | 0.32357 | 0.0 | 4.53 Comm | 0.18909 | 0.18909 | 0.18909 | 0.0 | 2.65 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0014284 | 0.0014284 | 0.0014284 | 0.0 | 0.02 Other | | 0.4948 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 76 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449653 -222.27165 -222.27165 3.9869797 -26.648376 19.040546 19.568769 -222.27165 0 449700 -222.27169 -222.27169 4.308395 1.3590543 5.5319946 6.034136 -222.27169 0 449800 -222.2717 -222.2717 -0.1221641 -0.16464457 -0.069656313 -0.13219143 -222.2717 0 449900 -222.2717 -222.2717 -0.1509328 -0.2465636 -0.34528387 0.13904909 -222.2717 0 450000 -222.2717 -222.2717 -0.21092226 -0.14494225 -0.37820332 -0.10962121 -222.2717 0 450100 -222.2717 -222.2717 0.011072003 0.0076178982 0.019112692 0.0064854184 -222.2717 0 450200 -222.2717 -222.2717 -5.2710832e-07 -0.0020141145 0.0025530754 -0.0005405422 -222.2717 0 450300 -222.2717 -222.2717 -8.6936809e-07 3.4270396e-06 2.474692e-05 -3.0782063e-05 -222.2717 0 450305 -222.2717 -222.2717 7.8545907e-05 0.00011155979 7.6257963e-05 4.7819966e-05 -222.2717 0 Loop time of 6.92917 on 1 procs for 652 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 = -222.271650345 -222.271695871 -222.271695871 Force two-norm initial, final = 0.0865654 3.25662e-07 Force max component initial, final = 0.0587933 2.46145e-07 Final line search alpha, max atom move = 1 2.46145e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1092 | 6.1092 | 6.1092 | 0.0 | 88.17 Neigh | 0.12549 | 0.12549 | 0.12549 | 0.0 | 1.81 Comm | 0.18249 | 0.18249 | 0.18249 | 0.0 | 2.63 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 0.02 Other | | 0.5103 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 450305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450305 -222.2389 -222.2389 38.915011 -73.354313 54.211749 135.8876 -222.2389 0 450400 -222.23949 -222.23949 -6.945708 -4.1045718 -2.6566777 -14.075875 -222.23949 0 450500 -222.23949 -222.23949 -0.3243979 -0.022682668 -1.5410935 0.59058244 -222.23949 0 450600 -222.2395 -222.2395 -0.027244718 -0.79252684 0.9396173 -0.22882461 -222.2395 0 450700 -222.2395 -222.2395 0.075502282 0.022514861 0.056089852 0.14790213 -222.2395 0 450800 -222.2395 -222.2395 0.0006564946 -0.0027575062 0.00049268876 0.0042343012 -222.2395 0 450845 -222.2395 -222.2395 -0.0014751478 -0.0022546056 -0.00086121386 -0.001309624 -222.2395 0 Loop time of 6.01583 on 1 procs for 540 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 = -222.23890373 -222.239497494 -222.239497494 Force two-norm initial, final = 0.368341 6.46806e-06 Force max component initial, final = 0.299807 4.97573e-06 Final line search alpha, max atom move = 1 4.97573e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1531 | 5.1531 | 5.1531 | 0.0 | 85.66 Neigh | 0.28381 | 0.28381 | 0.28381 | 0.0 | 4.72 Comm | 0.19016 | 0.19016 | 0.19016 | 0.0 | 3.16 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.02 Other | | 0.3873 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 450845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450845 -222.18425 -222.18425 26.736078 -162.9589 43.904381 199.26275 -222.18425 0 450900 -222.18551 -222.18551 -1.5498932 -6.6666948 -0.92952875 2.946544 -222.18551 0 451000 -222.18556 -222.18556 0.29933266 0.17761819 0.32770299 0.39267681 -222.18556 0 451100 -222.18556 -222.18556 -0.10761799 0.090054687 -0.13101077 -0.28189787 -222.18556 0 451200 -222.18556 -222.18556 0.015631148 0.0047572862 0.032470156 0.0096660028 -222.18556 0 451300 -222.18556 -222.18556 0.0024056531 0.00067393935 0.0047002046 0.0018428155 -222.18556 0 451343 -222.18556 -222.18556 -0.00030104104 0.00018320225 -0.00074165451 -0.00034467087 -222.18556 0 Loop time of 5.58957 on 1 procs for 498 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 = -222.184251479 -222.185557229 -222.185557229 Force two-norm initial, final = 0.587404 2.00537e-06 Force max component initial, final = 0.439688 1.63643e-06 Final line search alpha, max atom move = 1 1.63643e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8261 | 4.8261 | 4.8261 | 0.0 | 86.34 Neigh | 0.29215 | 0.29215 | 0.29215 | 0.0 | 5.23 Comm | 0.082201 | 0.082201 | 0.082201 | 0.0 | 1.47 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.02 Other | | 0.3879 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451343 -222.11516 -222.11516 69.345959 -147.19228 64.083993 291.14616 -222.11516 0 451400 -222.11753 -222.11753 -35.030483 -45.980648 -39.864515 -19.246288 -222.11753 0 451500 -222.11758 -222.11758 -0.025166146 -1.3034115 0.47304882 0.7548642 -222.11758 0 451600 -222.11758 -222.11758 -0.0016479356 -0.24373161 0.56321589 -0.32442809 -222.11758 0 451700 -222.11758 -222.11758 0.037689567 -0.57484552 0.034495902 0.65341832 -222.11758 0 451800 -222.11758 -222.11758 -0.051045371 -0.07749931 0.029288476 -0.10492528 -222.11758 0 451880 -222.11758 -222.11758 -0.016227153 -0.026600006 -0.014066524 -0.0080149289 -222.11758 0 Loop time of 5.91867 on 1 procs for 537 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.115163205 -222.117579692 -222.117579692 Force two-norm initial, final = 0.74979 9.81235e-05 Force max component initial, final = 0.642485 5.87262e-05 Final line search alpha, max atom move = 1 5.87262e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2115 | 5.2115 | 5.2115 | 0.0 | 88.05 Neigh | 0.21348 | 0.21348 | 0.21348 | 0.0 | 3.61 Comm | 0.12672 | 0.12672 | 0.12672 | 0.0 | 2.14 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.01 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.02 Other | | 0.3653 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 451880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451880 -222.06779 -222.06779 50.533473 2.4605437 -54.425991 203.56587 -222.06779 0 451900 -222.06879 -222.06879 9.5869117 -9.1952816 -2.7234539 40.679471 -222.06879 0 452000 -222.06894 -222.06894 -0.12291084 -4.6426426 -0.49503403 4.7689441 -222.06894 0 452100 -222.06894 -222.06894 0.63005841 0.60924931 -0.11345104 1.394377 -222.06894 0 452200 -222.06894 -222.06894 -0.37168069 -0.82344173 -0.47040561 0.17880528 -222.06894 0 452300 -222.06894 -222.06894 0.0032284231 0.0060730738 -0.061087948 0.064700144 -222.06894 0 452400 -222.06894 -222.06894 -0.036807008 -0.067987895 -0.15713488 0.11470175 -222.06894 0 452500 -222.06894 -222.06894 0.047731409 0.031689856 -0.0069710682 0.11847544 -222.06894 0 452600 -222.06894 -222.06894 0.010447223 0.008865628 0.01171441 0.010761633 -222.06894 0 452700 -222.06894 -222.06894 2.2938559e-05 -0.00039245018 -0.00017506578 0.00063633164 -222.06894 0 452800 -222.06894 -222.06894 8.5945568e-07 2.2585605e-06 1.4785448e-06 -1.1587383e-06 -222.06894 0 452900 -222.06894 -222.06894 1.5326411e-09 2.6804989e-09 -1.9104378e-09 3.8278623e-09 -222.06894 0 452967 -222.06894 -222.06894 1.5262714e-09 2.6400504e-09 -3.1319393e-09 5.070703e-09 -222.06894 0 Loop time of 11.828 on 1 procs for 1087 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 = -222.067793809 -222.06894294 -222.06894294 Force two-norm initial, final = 0.477285 1.46028e-11 Force max component initial, final = 0.449301 1.11909e-11 Final line search alpha, max atom move = 1 1.11909e-11 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.19 | 10.19 | 10.19 | 0.0 | 86.16 Neigh | 0.3438 | 0.3438 | 0.3438 | 0.0 | 2.91 Comm | 0.37623 | 0.37623 | 0.37623 | 0.0 | 3.18 Output | 0.020702 | 0.020702 | 0.020702 | 0.0 | 0.18 Modify | 0.0023935 | 0.0023935 | 0.0023935 | 0.0 | 0.02 Other | | 0.8944 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 452967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452967 -221.98289 -221.98289 86.439343 -144.81504 45.03199 359.10108 -221.98289 0 453000 -221.98617 -221.98617 5.2359336 11.93493 0.18095299 3.5919173 -221.98617 0 453100 -221.98637 -221.98637 -0.54896828 -2.355998 0.61536678 0.093726355 -221.98637 0 453200 -221.98637 -221.98637 -0.087280139 -0.17084199 -0.25571279 0.16471437 -221.98637 0 453300 -221.98637 -221.98637 0.2453165 0.19139679 0.405776 0.1387767 -221.98637 0 453400 -221.98637 -221.98637 -0.0021444818 -0.0018322264 -0.0021470265 -0.0024541924 -221.98637 0 453500 -221.98637 -221.98637 -0.00084176167 -0.00038916135 -0.001281283 -0.00085484068 -221.98637 0 453600 -221.98637 -221.98637 -3.3495049e-07 5.6324503e-06 -2.207609e-06 -4.4296927e-06 -221.98637 0 453700 -221.98637 -221.98637 1.5931459e-09 2.4758171e-08 1.763465e-08 -3.7613384e-08 -221.98637 0 453754 -221.98637 -221.98637 3.078471e-10 -4.1732025e-08 9.5726589e-08 -5.3071023e-08 -221.98637 0 Loop time of 8.68962 on 1 procs for 787 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 = -221.982893972 -221.986372164 -221.986372164 Force two-norm initial, final = 0.880741 2.60437e-10 Force max component initial, final = 0.792699 2.11339e-10 Final line search alpha, max atom move = 1 2.11339e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4365 | 7.4365 | 7.4365 | 0.0 | 85.58 Neigh | 0.38028 | 0.38028 | 0.38028 | 0.0 | 4.38 Comm | 0.27267 | 0.27267 | 0.27267 | 0.0 | 3.14 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.023586 | 0.023586 | 0.023586 | 0.0 | 0.27 Other | | 0.5763 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 89 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453754 -221.90086 -221.90086 87.008147 -143.13768 44.387932 359.77419 -221.90086 0 453800 -221.90412 -221.90412 1.6125595 -8.1809518 5.6194421 7.3991883 -221.90412 0 453900 -221.90426 -221.90426 -1.1468679 -1.228294 1.3687342 -3.5810441 -221.90426 0 454000 -221.90427 -221.90427 -0.60577063 -1.8357084 -0.077134487 0.095530947 -221.90427 0 454100 -221.90427 -221.90427 0.039998714 0.014483366 0.16788732 -0.062374548 -221.90427 0 454200 -221.90427 -221.90427 -0.0066218136 0.040375404 0.074180782 -0.13442163 -221.90427 0 454300 -221.90427 -221.90427 0.00021141875 0.00031156298 0.00026627958 5.6413697e-05 -221.90427 0 454307 -221.90427 -221.90427 -0.0007061688 -0.00014439475 -0.001380244 -0.00059386763 -221.90427 0 Loop time of 6.35148 on 1 procs for 553 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 = -221.900863209 -221.904273217 -221.904273217 Force two-norm initial, final = 0.88047 3.34455e-06 Force max component initial, final = 0.794375 3.04798e-06 Final line search alpha, max atom move = 1 3.04798e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2718 | 5.2718 | 5.2718 | 0.0 | 83.00 Neigh | 0.59382 | 0.59382 | 0.59382 | 0.0 | 9.35 Comm | 0.10251 | 0.10251 | 0.10251 | 0.0 | 1.61 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.00 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.02 Other | | 0.3819 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 121 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 : 454307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454307 -221.82496 -221.82496 81.703604 -132.44872 41.005352 336.55418 -221.82496 0 454400 -221.82788 -221.82788 -1.4551493 -0.88540432 -0.3778182 -3.1022252 -221.82788 0 454500 -221.82789 -221.82789 0.91997534 0.22034157 1.0428747 1.4967098 -221.82789 0 454600 -221.82789 -221.82789 -0.14795372 -0.36896715 0.038042762 -0.11293677 -221.82789 0 454700 -221.82789 -221.82789 -0.023883959 -0.024508975 -0.011395185 -0.035747717 -221.82789 0 454800 -221.82789 -221.82789 0.00062161416 -0.0053292239 0.0039176189 0.0032764475 -221.82789 0 454900 -221.82789 -221.82789 -0.0015745009 -0.0016603847 0.0012455699 -0.0043086879 -221.82789 0 455000 -221.82789 -221.82789 0.0054805378 -2.3242433e-05 0.0056846127 0.010780243 -221.82789 0 455100 -221.82789 -221.82789 1.8479719e-06 5.8422926e-06 6.4061631e-06 -6.7045399e-06 -221.82789 0 455200 -221.82789 -221.82789 -1.9405249e-10 2.0056793e-09 -1.359501e-10 -2.4518867e-09 -221.82789 0 455239 -221.82789 -221.82789 2.3214779e-10 1.7183989e-09 -1.7693232e-10 -8.4502322e-10 -221.82789 0 Loop time of 10.1711 on 1 procs for 932 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 = -221.82496082 -221.827893097 -221.827893097 Force two-norm initial, final = 0.822235 5.13735e-12 Force max component initial, final = 0.743288 3.79675e-12 Final line search alpha, max atom move = 1 3.79675e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0207 | 9.0207 | 9.0207 | 0.0 | 88.69 Neigh | 0.20229 | 0.20229 | 0.20229 | 0.0 | 1.99 Comm | 0.20562 | 0.20562 | 0.20562 | 0.0 | 2.02 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0020876 | 0.0020876 | 0.0020876 | 0.0 | 0.02 Other | | 0.7401 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 455239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455239 -221.75885 -221.75885 71.95851 -114.88797 35.686288 295.07721 -221.75885 0 455300 -221.76103 -221.76103 0.41537902 -1.6981105 4.127947 -1.1836994 -221.76103 0 455400 -221.76108 -221.76108 -0.0074789661 0.44175224 0.48048226 -0.9446714 -221.76108 0 455500 -221.76108 -221.76108 0.23576788 0.3376965 0.026728862 0.34287826 -221.76108 0 455600 -221.76108 -221.76108 -0.0027680745 0.078085961 -0.08993282 0.003542636 -221.76108 0 455700 -221.76108 -221.76108 0.00015423038 0.0042413881 -0.0042861506 0.00050745366 -221.76108 0 455800 -221.76108 -221.76108 4.6127592e-05 3.16134e-05 4.127375e-05 6.5495626e-05 -221.76108 0 455900 -221.76108 -221.76108 1.7321108e-05 2.7613178e-05 3.1995943e-05 -7.6457955e-06 -221.76108 0 455906 -221.76108 -221.76108 -5.3909932e-08 3.0315045e-06 3.6806081e-06 -6.8738424e-06 -221.76108 0 Loop time of 7.41353 on 1 procs for 667 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.758852211 -221.761079961 -221.761079961 Force two-norm initial, final = 0.719777 2.40186e-08 Force max component initial, final = 0.65184 1.51835e-08 Final line search alpha, max atom move = 1 1.51835e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3707 | 6.3707 | 6.3707 | 0.0 | 85.93 Neigh | 0.27368 | 0.27368 | 0.27368 | 0.0 | 3.69 Comm | 0.20464 | 0.20464 | 0.20464 | 0.0 | 2.76 Output | 0.020617 | 0.020617 | 0.020617 | 0.0 | 0.28 Modify | 0.0014803 | 0.0014803 | 0.0014803 | 0.0 | 0.02 Other | | 0.5424 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 82 Dangerous builds = 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 : 455906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455906 -221.70503 -221.70503 59.072656 -92.449008 29.100311 240.56666 -221.70503 0 456000 -221.70649 -221.70649 1.0188945 -0.168083 1.6566652 1.5681012 -221.70649 0 456100 -221.7065 -221.7065 -0.79587066 -1.0683959 -0.60166351 -0.71755258 -221.7065 0 456200 -221.7065 -221.7065 -0.0032404912 0.47054804 -0.19802724 -0.28224227 -221.7065 0 456300 -221.7065 -221.7065 -0.0038394841 0.0021704578 -0.01896851 0.0052795998 -221.7065 0 456400 -221.7065 -221.7065 -0.035750947 0.031293882 0.061364984 -0.19991171 -221.7065 0 456500 -221.7065 -221.7065 -0.0071045354 -0.046214801 0.0033042742 0.021596921 -221.7065 0 456600 -221.7065 -221.7065 -0.00059393483 0.00047110009 -0.0022591868 6.2822727e-06 -221.7065 0 456700 -221.7065 -221.7065 -1.343917e-05 -1.3451477e-05 -1.2214086e-05 -1.4651948e-05 -221.7065 0 456800 -221.7065 -221.7065 -6.1017887e-07 -6.1481152e-08 -4.8995684e-07 -1.2790986e-06 -221.7065 0 456900 -221.7065 -221.7065 1.4458731e-10 -1.3577039e-09 -8.6851506e-10 2.6599809e-09 -221.7065 0 456909 -221.7065 -221.7065 1.7878902e-09 -4.8219567e-10 2.1624332e-10 5.629623e-09 -221.7065 0 Loop time of 10.7237 on 1 procs for 1003 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.705026432 -221.706498122 -221.706498122 Force two-norm initial, final = 0.585817 1.64164e-11 Force max component initial, final = 0.531537 1.24381e-11 Final line search alpha, max atom move = 1 1.24381e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3512 | 9.3512 | 9.3512 | 0.0 | 87.20 Neigh | 0.17994 | 0.17994 | 0.17994 | 0.0 | 1.68 Comm | 0.17338 | 0.17338 | 0.17338 | 0.0 | 1.62 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0025043 | 0.0025043 | 0.0025043 | 0.0 | 0.02 Other | | 1.016 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 56 Dangerous builds = 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 : 456909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456909 -221.66509 -221.66509 44.123327 -66.806657 21.763318 177.41332 -221.66509 0 457000 -221.66589 -221.66589 -0.90604665 -1.7847237 3.8222301 -4.7556464 -221.66589 0 457100 -221.66589 -221.66589 0.011427978 0.15653806 0.0061927146 -0.12844684 -221.66589 0 457200 -221.66589 -221.66589 -0.071766384 -0.053287076 -0.10647728 -0.055534798 -221.66589 0 457300 -221.66589 -221.66589 0.0012766907 -0.22907276 0.13928298 0.093619859 -221.66589 0 457400 -221.66589 -221.66589 -0.0013163516 -0.0015441026 -0.0023420995 -6.2852671e-05 -221.66589 0 457500 -221.66589 -221.66589 -2.0938552e-05 -0.0015130882 0.0011539444 0.00029632815 -221.66589 0 457511 -221.66589 -221.66589 -5.6712911e-05 0.00016916672 -0.00047797913 0.00013867368 -221.66589 0 Loop time of 6.65781 on 1 procs for 602 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 = -221.665092349 -221.665893101 -221.665893101 Force two-norm initial, final = 0.431038 1.57498e-06 Force max component initial, final = 0.392069 1.05639e-06 Final line search alpha, max atom move = 1 1.05639e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7305 | 5.7305 | 5.7305 | 0.0 | 86.07 Neigh | 0.30453 | 0.30453 | 0.30453 | 0.0 | 4.57 Comm | 0.12141 | 0.12141 | 0.12141 | 0.0 | 1.82 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0013244 | 0.0013244 | 0.0013244 | 0.0 | 0.02 Other | | 0.4998 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 457511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457511 -221.64062 -221.64062 34.043238 -36.769503 12.003262 126.89596 -221.64062 0 457600 -221.64096 -221.64096 -5.9314067 -6.3420829 -7.6978058 -3.7543313 -221.64096 0 457700 -221.64097 -221.64097 -0.36464734 -0.26771212 -0.041484798 -0.78474509 -221.64097 0 457800 -221.64097 -221.64097 0.12885358 0.23067237 0.0052939469 0.15059443 -221.64097 0 457900 -221.64097 -221.64097 0.0039301103 0.099603775 -0.074854945 -0.012958498 -221.64097 0 458000 -221.64097 -221.64097 0.0055268989 0.0003233408 0.0093495948 0.0069077613 -221.64097 0 458032 -221.64097 -221.64097 2.5589675e-05 0.00066003499 -0.00052661369 -5.6652276e-05 -221.64097 0 Loop time of 5.79616 on 1 procs for 521 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.640616333 -221.640967219 -221.640967219 Force two-norm initial, final = 0.298516 1.89723e-06 Force max component initial, final = 0.280468 1.45903e-06 Final line search alpha, max atom move = 1 1.45903e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0336 | 5.0336 | 5.0336 | 0.0 | 86.84 Neigh | 0.2252 | 0.2252 | 0.2252 | 0.0 | 3.89 Comm | 0.12226 | 0.12226 | 0.12226 | 0.0 | 2.11 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.02 Other | | 0.4137 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 458032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458032 -221.63302 -221.63302 15.413763 -10.482777 2.7321522 53.991913 -221.63302 0 458100 -221.63309 -221.63309 -3.7967818 -8.5060773 -1.6297081 -1.2545601 -221.63309 0 458200 -221.63309 -221.63309 0.39506153 -0.010824524 1.1289214 0.067087724 -221.63309 0 458300 -221.63309 -221.63309 0.01055462 0.19078703 -0.060460765 -0.098662401 -221.63309 0 458400 -221.63309 -221.63309 -0.02120408 -0.04065765 -0.021013679 -0.00194091 -221.63309 0 458500 -221.63309 -221.63309 -0.0047228384 0.0023565381 -0.010576841 -0.0059482117 -221.63309 0 458600 -221.63309 -221.63309 -0.00099188071 -0.0029393971 0.00013759092 -0.00017383599 -221.63309 0 458670 -221.63309 -221.63309 -0.0001348704 -0.00029190134 6.6991593e-05 -0.00017970144 -221.63309 0 Loop time of 6.81914 on 1 procs for 638 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 = -221.63301914 -221.633094606 -221.633094606 Force two-norm initial, final = 0.12383 7.87378e-07 Force max component initial, final = 0.119346 6.45268e-07 Final line search alpha, max atom move = 1 6.45268e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.198 | 6.198 | 6.198 | 0.0 | 90.89 Neigh | 0.069772 | 0.069772 | 0.069772 | 0.0 | 1.02 Comm | 0.14461 | 0.14461 | 0.14461 | 0.0 | 2.12 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0013928 | 0.0013928 | 0.0013928 | 0.0 | 0.02 Other | | 0.4051 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458670 -221.64164 -221.64164 -2.2588747 25.146586 1.7289196 -33.652129 -221.64164 0 458700 -221.64167 -221.64167 6.4726449 9.570952 9.1887416 0.65824122 -221.64167 0 458800 -221.64167 -221.64167 -0.2896445 0.5784092 -0.81124064 -0.63610207 -221.64167 0 458900 -221.64167 -221.64167 -0.27942552 -0.94985908 -0.20478593 0.31636845 -221.64167 0 459000 -221.64167 -221.64167 -0.077066269 0.3151689 -0.62448349 0.078115784 -221.64167 0 459100 -221.64167 -221.64167 0.12830387 0.20992216 0.15284508 0.022144367 -221.64167 0 459200 -221.64167 -221.64167 -0.00018856555 0.00031544048 -0.00034784959 -0.00053328753 -221.64167 0 459280 -221.64167 -221.64167 -0.00025685987 -0.00035249376 -0.0004917699 7.3684045e-05 -221.64167 0 Loop time of 6.47127 on 1 procs for 610 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.641638803 -221.641674857 -221.641674857 Force two-norm initial, final = 0.094745 1.44338e-06 Force max component initial, final = 0.0743895 1.08707e-06 Final line search alpha, max atom move = 1 1.08707e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8294 | 5.8294 | 5.8294 | 0.0 | 90.08 Neigh | 0.19482 | 0.19482 | 0.19482 | 0.0 | 3.01 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 1.58 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.017618 | 0.017618 | 0.017618 | 0.0 | 0.27 Other | | 0.3271 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 459280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459280 -221.66615 -221.66615 -19.31365 51.093627 -6.8301134 -102.20446 -221.66615 0 459300 -221.6664 -221.6664 9.1423718 11.315614 9.2979693 6.8135324 -221.6664 0 459400 -221.66643 -221.66643 -2.0094424 -1.7769047 -5.0347107 0.78328812 -221.66643 0 459500 -221.66643 -221.66643 0.32020025 -0.1538221 1.7909458 -0.67652297 -221.66643 0 459600 -221.66643 -221.66643 0.17320263 0.36996111 -0.16777285 0.31741964 -221.66643 0 459700 -221.66643 -221.66643 -0.15404071 -0.080040991 -0.30140931 -0.080671824 -221.66643 0 459800 -221.66643 -221.66643 -0.03127714 0.045380285 -0.072521854 -0.066689849 -221.66643 0 459826 -221.66643 -221.66643 -0.0066188628 -0.0087342454 -0.00087929919 -0.010243044 -221.66643 0 Loop time of 5.94006 on 1 procs for 546 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 = -221.666148317 -221.666434038 -221.666434038 Force two-norm initial, final = 0.258335 3.39991e-05 Force max component initial, final = 0.225925 2.26433e-05 Final line search alpha, max atom move = 1 2.26433e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2103 | 5.2103 | 5.2103 | 0.0 | 87.71 Neigh | 0.16295 | 0.16295 | 0.16295 | 0.0 | 2.74 Comm | 0.18313 | 0.18313 | 0.18313 | 0.0 | 3.08 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.02 Other | | 0.3823 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 459826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459826 -221.70536 -221.70536 -41.394008 64.996326 -19.988235 -169.19012 -221.70536 0 459900 -221.70611 -221.70611 2.2613998 2.1667474 5.0011245 -0.38367237 -221.70611 0 460000 -221.70613 -221.70613 0.18158299 0.52887828 -0.30308995 0.31896063 -221.70613 0 460100 -221.70613 -221.70613 0.25614124 -0.093207053 0.18346918 0.6781616 -221.70613 0 460200 -221.70613 -221.70613 0.046746714 -0.17561735 0.08515575 0.23070175 -221.70613 0 460300 -221.70613 -221.70613 0.0030467309 -0.010736262 0.0091679065 0.010708548 -221.70613 0 460400 -221.70613 -221.70613 1.1993653e-06 5.18172e-06 4.6319997e-06 -6.2156237e-06 -221.70613 0 460500 -221.70613 -221.70613 6.1391923e-06 8.735067e-06 3.5653789e-07 9.3259721e-06 -221.70613 0 460538 -221.70613 -221.70613 -3.1630394e-08 2.5011912e-07 -4.1750876e-07 7.2498457e-08 -221.70613 0 Loop time of 7.55025 on 1 procs for 712 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 = -221.705358146 -221.706127167 -221.706127167 Force two-norm initial, final = 0.411976 1.09064e-09 Force max component initial, final = 0.373973 9.22766e-10 Final line search alpha, max atom move = 1 9.22766e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.598 | 6.598 | 6.598 | 0.0 | 87.39 Neigh | 0.32292 | 0.32292 | 0.32292 | 0.0 | 4.28 Comm | 0.16178 | 0.16178 | 0.16178 | 0.0 | 2.14 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.018246 | 0.018246 | 0.018246 | 0.0 | 0.24 Other | | 0.4491 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 460538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460538 -221.75876 -221.75876 -55.726685 99.073588 -37.994689 -228.25895 -221.75876 0 460600 -221.76009 -221.76009 7.9986626 11.442125 -4.542865 17.096728 -221.76009 0 460700 -221.76017 -221.76017 0.087435308 0.52894114 0.14580795 -0.41244317 -221.76017 0 460800 -221.76017 -221.76017 0.61108008 0.93684357 0.76908354 0.12731315 -221.76017 0 460900 -221.76017 -221.76017 0.06540931 0.060596632 0.034811533 0.10081977 -221.76017 0 461000 -221.76017 -221.76017 -0.0035655241 -0.00037288304 0.018135216 -0.028458905 -221.76017 0 461100 -221.76017 -221.76017 -0.0022503362 -0.00046440839 -0.0034577548 -0.0028288454 -221.76017 0 461200 -221.76017 -221.76017 -0.015486776 -0.0048424394 -0.016480398 -0.02513749 -221.76017 0 461300 -221.76017 -221.76017 7.2611606e-05 -0.00044680606 0.00036441748 0.0003002234 -221.76017 0 461368 -221.76017 -221.76017 -2.9102312e-08 -1.2488941e-08 -2.1997582e-08 -5.2820412e-08 -221.76017 0 Loop time of 8.67645 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -221.758756701 -221.7601728 -221.7601728 Force two-norm initial, final = 0.568057 6.81675e-10 Force max component initial, final = 0.50447 1.56631e-10 Final line search alpha, max atom move = 0.5 7.83153e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3642 | 7.3642 | 7.3642 | 0.0 | 84.88 Neigh | 0.48496 | 0.48496 | 0.48496 | 0.0 | 5.59 Comm | 0.24972 | 0.24972 | 0.24972 | 0.0 | 2.88 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.001797 | 0.001797 | 0.001797 | 0.0 | 0.02 Other | | 0.5756 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 115 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 : 461368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461368 -221.82539 -221.82539 -68.802916 118.16392 -44.562102 -280.01057 -221.82539 0 461400 -221.82739 -221.82739 3.4626511 5.3676976 1.6188596 3.4013961 -221.82739 0 461500 -221.82753 -221.82753 0.25917047 0.25018431 2.7686922 -2.2413651 -221.82753 0 461600 -221.82754 -221.82754 0.38293821 0.062088512 0.8770483 0.2096778 -221.82754 0 461700 -221.82754 -221.82754 -0.10319143 0.17887978 -0.31508206 -0.17337202 -221.82754 0 461800 -221.82754 -221.82754 -0.010428516 -0.032153988 -0.012532646 0.013401086 -221.82754 0 461900 -221.82754 -221.82754 0.00022695844 -0.01816882 -0.00045767374 0.019307369 -221.82754 0 462000 -221.82754 -221.82754 -0.00028590091 0.0043875267 0.00018627134 -0.0054315008 -221.82754 0 462100 -221.82754 -221.82754 7.8584421e-06 0.0014971026 -0.0014816688 8.1415512e-06 -221.82754 0 462200 -221.82754 -221.82754 -1.1745317e-07 -3.2211917e-08 -3.2648141e-08 -2.8749945e-07 -221.82754 0 462300 -221.82754 -221.82754 3.3288358e-10 -1.4462529e-10 3.5329186e-10 7.8998417e-10 -221.82754 0 462319 -221.82754 -221.82754 8.322116e-10 -1.1479973e-12 2.5405197e-09 -4.273689e-11 -221.82754 0 Loop time of 9.77731 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 = -221.825388486 -221.82753766 -221.82753766 Force two-norm initial, final = 0.693176 6.33084e-12 Force max component initial, final = 0.618735 5.61309e-12 Final line search alpha, max atom move = 1 5.61309e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5482 | 8.5482 | 8.5482 | 0.0 | 87.43 Neigh | 0.44481 | 0.44481 | 0.44481 | 0.0 | 4.55 Comm | 0.12269 | 0.12269 | 0.12269 | 0.0 | 1.25 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0020547 | 0.0020547 | 0.0020547 | 0.0 | 0.02 Other | | 0.6592 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 462319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462319 -221.90252 -221.90252 -78.574217 121.58551 -38.561765 -318.7464 -221.90252 0 462400 -221.90531 -221.90531 -2.3913411 -1.3963234 4.0884031 -9.866103 -221.90531 0 462500 -221.90534 -221.90534 -1.3477549 -1.9226186 -0.11726573 -2.0033803 -221.90534 0 462600 -221.90534 -221.90534 -0.070616858 -0.25642394 0.086305754 -0.04173239 -221.90534 0 462700 -221.90534 -221.90534 0.013718113 0.074299493 -0.11392812 0.080782969 -221.90534 0 462800 -221.90534 -221.90534 0.0031345904 0.0063908267 0.0030810074 -6.806296e-05 -221.90534 0 462818 -221.90534 -221.90534 0.00013373168 0.0021526072 0.0010321107 -0.0027835229 -221.90534 0 Loop time of 5.34037 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 = -221.902517798 -221.905337152 -221.905337152 Force two-norm initial, final = 0.775279 1.03342e-05 Force max component initial, final = 0.704177 6.14998e-06 Final line search alpha, max atom move = 1 6.14998e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4437 | 4.4437 | 4.4437 | 0.0 | 83.21 Neigh | 0.35313 | 0.35313 | 0.35313 | 0.0 | 6.61 Comm | 0.23172 | 0.23172 | 0.23172 | 0.0 | 4.34 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.02 Other | | 0.3105 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 462818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462818 -221.98538 -221.98538 -82.902218 131.03458 -41.460478 -338.28076 -221.98538 0 462900 -221.98857 -221.98857 -17.970497 -30.451581 -12.007703 -11.452206 -221.98857 0 463000 -221.98862 -221.98862 -0.9938692 0.58803016 -2.3478263 -1.2218115 -221.98862 0 463100 -221.98863 -221.98863 -0.17322379 -0.5560073 1.0755395 -1.0392035 -221.98863 0 463200 -221.98863 -221.98863 0.044667995 0.072663989 0.10533336 -0.043993363 -221.98863 0 463300 -221.98863 -221.98863 0.17859665 0.19541945 0.19970115 0.14066935 -221.98863 0 463400 -221.98863 -221.98863 0.017310058 0.017613721 -0.0039900395 0.038306492 -221.98863 0 463462 -221.98863 -221.98863 0.0076060378 0.008991788 0.0067609998 0.0070653258 -221.98863 0 Loop time of 7.0266 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 = -221.985376888 -221.988633621 -221.988633621 Force two-norm initial, final = 0.824649 3.51884e-05 Force max component initial, final = 0.747152 1.98505e-05 Final line search alpha, max atom move = 1 1.98505e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6416 | 5.6416 | 5.6416 | 0.0 | 80.29 Neigh | 0.54162 | 0.54162 | 0.54162 | 0.0 | 7.71 Comm | 0.22031 | 0.22031 | 0.22031 | 0.0 | 3.14 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.017732 | 0.017732 | 0.017732 | 0.0 | 0.25 Other | | 0.6051 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 152 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 : 463462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463462 -222.06887 -222.06887 -82.061691 132.72053 -42.031944 -336.87366 -222.06887 0 463500 -222.072 -222.072 -1.8578426 -0.45326762 -4.3737153 -0.74654478 -222.072 0 463600 -222.07218 -222.07218 -0.073527995 -3.7708036 1.467132 2.0830876 -222.07218 0 463700 -222.07219 -222.07219 0.58391169 0.80015037 1.0695136 -0.11792891 -222.07219 0 463800 -222.07219 -222.07219 0.29747833 0.39134891 0.4782348 0.02285129 -222.07219 0 463900 -222.07219 -222.07219 0.033307688 0.038926837 0.024543472 0.036452754 -222.07219 0 464000 -222.07219 -222.07219 0.0029603336 0.010365298 -0.0029826845 0.0014983869 -222.07219 0 464100 -222.07219 -222.07219 0.00012547563 -0.000249367 0.00042356384 0.00020223004 -222.07219 0 464200 -222.07219 -222.07219 -1.2208168e-06 7.6034295e-06 -9.679793e-06 -1.5860868e-06 -222.07219 0 464300 -222.07219 -222.07219 -1.2166189e-09 2.5591249e-09 5.6349419e-09 -1.1843923e-08 -222.07219 0 464400 -222.07219 -222.07219 3.6597656e-10 9.5331071e-10 -3.2809724e-10 4.7271622e-10 -222.07219 0 464403 -222.07219 -222.07219 -6.6235987e-11 -2.1360086e-10 3.3526689e-10 -3.2037399e-10 -222.07219 0 Loop time of 9.70162 on 1 procs for 941 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.068874657 -222.072186562 -222.072186562 Force two-norm initial, final = 0.823352 2.42126e-12 Force max component initial, final = 0.743857 7.40214e-13 Final line search alpha, max atom move = 1 7.40214e-13 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5429 | 8.5429 | 8.5429 | 0.0 | 88.06 Neigh | 0.25732 | 0.25732 | 0.25732 | 0.0 | 2.65 Comm | 0.25703 | 0.25703 | 0.25703 | 0.0 | 2.65 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0019991 | 0.0019991 | 0.0019991 | 0.0 | 0.02 Other | | 0.642 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 90 Dangerous builds = 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 : 464403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464403 -222.14665 -222.14665 -68.31354 140.27376 -37.634854 -307.57953 -222.14665 0 464500 -222.14945 -222.14945 10.42527 11.125026 14.746025 5.4047588 -222.14945 0 464600 -222.14949 -222.14949 1.5474269 1.729784 0.4677247 2.444772 -222.14949 0 464700 -222.14949 -222.14949 -0.1326081 -0.26057403 -0.99375057 0.85650029 -222.14949 0 464800 -222.14949 -222.14949 0.0026511131 -0.034527829 0.020528702 0.021952467 -222.14949 0 464900 -222.14949 -222.14949 0.00051220654 0.0016059869 0.00016214442 -0.00023151168 -222.14949 0 465000 -222.14949 -222.14949 -0.0015387457 -0.0012283378 -0.0020793496 -0.0013085497 -222.14949 0 465100 -222.14949 -222.14949 2.6261459e-07 -5.0926262e-06 1.4358691e-06 4.4446009e-06 -222.14949 0 465187 -222.14949 -222.14949 5.3915134e-10 1.9539464e-08 -1.3660082e-09 -1.6556002e-08 -222.14949 0 Loop time of 8.31083 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 = -222.146646185 -222.149487769 -222.149487769 Force two-norm initial, final = 0.767827 5.75661e-11 Force max component initial, final = 0.679008 4.31148e-11 Final line search alpha, max atom move = 1 4.31148e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0004 | 7.0004 | 7.0004 | 0.0 | 84.23 Neigh | 0.45695 | 0.45695 | 0.45695 | 0.0 | 5.50 Comm | 0.33879 | 0.33879 | 0.33879 | 0.0 | 4.08 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0017188 | 0.0017188 | 0.0017188 | 0.0 | 0.02 Other | | 0.5127 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 128 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 : 465187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465187 -222.21152 -222.21152 -55.091047 119.79613 -32.042506 -253.02677 -222.21152 0 465200 -222.21311 -222.21311 -7.1131259 -6.5355751 -4.865958 -9.9378446 -222.21311 0 465300 -222.21349 -222.21349 -2.9827918 -3.2912829 7.2685909 -12.925683 -222.21349 0 465400 -222.21349 -222.21349 -0.016543125 0.031909638 -0.058360508 -0.023178505 -222.21349 0 465500 -222.21349 -222.21349 -0.02163854 -0.037743196 -0.020527909 -0.0066445142 -222.21349 0 465600 -222.21349 -222.21349 -5.4757883e-06 8.6855651e-05 -0.00012680247 2.351945e-05 -222.21349 0 465700 -222.21349 -222.21349 -1.1363264e-08 -1.8206111e-08 -3.3697306e-09 -1.2513952e-08 -222.21349 0 465800 -222.21349 -222.21349 2.3342907e-10 2.9744806e-09 7.0806516e-09 -9.354845e-09 -222.21349 0 465816 -222.21349 -222.21349 1.3957707e-10 -3.3329816e-10 -7.9725368e-10 1.5492831e-09 -222.21349 0 Loop time of 6.37902 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 = -222.211523705 -222.213494035 -222.213494035 Force two-norm initial, final = 0.63614 4.64434e-12 Force max component initial, final = 0.558467 3.41997e-12 Final line search alpha, max atom move = 1 3.41997e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.687 | 5.687 | 5.687 | 0.0 | 89.15 Neigh | 0.15882 | 0.15882 | 0.15882 | 0.0 | 2.49 Comm | 0.20137 | 0.20137 | 0.20137 | 0.0 | 3.16 Output | 0.016499 | 0.016499 | 0.016499 | 0.0 | 0.26 Modify | 0.0013363 | 0.0013363 | 0.0013363 | 0.0 | 0.02 Other | | 0.314 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465816 -222.25551 -222.25551 -55.158587 54.2183 -24.945617 -194.74844 -222.25551 0 465900 -222.25655 -222.25655 5.5922135 3.3883609 8.6749692 4.7133105 -222.25655 0 466000 -222.25657 -222.25657 0.3419966 0.92645519 -0.22447143 0.32400604 -222.25657 0 466100 -222.25657 -222.25657 -0.35545386 -0.29915725 -0.31869271 -0.44851161 -222.25657 0 466200 -222.25657 -222.25657 -0.00019917275 8.8781543e-05 0.00037573344 -0.0010620332 -222.25657 0 466300 -222.25657 -222.25657 -5.9766761e-05 -0.00013590867 2.4716228e-05 -6.8107837e-05 -222.25657 0 466371 -222.25657 -222.25657 1.2799165e-05 4.3451144e-06 2.2263827e-05 1.1788554e-05 -222.25657 0 Loop time of 5.8383 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.255506849 -222.2565663 -222.2565663 Force two-norm initial, final = 0.459666 7.5824e-08 Force max component initial, final = 0.429771 4.91278e-08 Final line search alpha, max atom move = 1 4.91278e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9923 | 4.9923 | 4.9923 | 0.0 | 85.51 Neigh | 0.36704 | 0.36704 | 0.36704 | 0.0 | 6.29 Comm | 0.16407 | 0.16407 | 0.16407 | 0.0 | 2.81 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.02 Other | | 0.3135 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466371 -222.273 -222.273 -50.256405 -15.62583 -35.85065 -99.292736 -222.273 0 466400 -222.27325 -222.27325 3.3498951 -1.3342959 10.290467 1.0935138 -222.27325 0 466500 -222.27329 -222.27329 3.4198204 5.7389403 -1.5924009 6.1129218 -222.27329 0 466600 -222.27329 -222.27329 -0.54784378 -1.0752717 -0.41781466 -0.15044497 -222.27329 0 466700 -222.27329 -222.27329 -0.030623321 -0.012255088 0.15367217 -0.23328705 -222.27329 0 466800 -222.2733 -222.2733 0.0073046952 0.041731705 0.0083182537 -0.028135873 -222.2733 0 466900 -222.2733 -222.2733 0.0043044096 -0.018228285 0.027989887 0.0031516267 -222.2733 0 466978 -222.2733 -222.2733 0.0064515213 0.010998864 0.0036726039 0.004683096 -222.2733 0 Loop time of 6.38849 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.273001389 -222.273295208 -222.273295208 Force two-norm initial, final = 0.240419 2.85194e-05 Force max component initial, final = 0.219088 2.42652e-05 Final line search alpha, max atom move = 1 2.42652e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4456 | 5.4456 | 5.4456 | 0.0 | 85.24 Neigh | 0.32093 | 0.32093 | 0.32093 | 0.0 | 5.02 Comm | 0.088919 | 0.088919 | 0.088919 | 0.0 | 1.39 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.021601 | 0.021601 | 0.021601 | 0.0 | 0.34 Other | | 0.5112 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 466978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466978 -222.26263 -222.26263 30.887398 16.971872 23.066054 52.624267 -222.26263 0 467000 -222.26273 -222.26273 8.5803767 4.1978603 13.886045 7.6572253 -222.26273 0 467100 -222.26275 -222.26275 0.19114263 0.74467342 0.47814978 -0.64939533 -222.26275 0 467200 -222.26275 -222.26275 -0.18312623 -0.22425001 -0.71346916 0.38834047 -222.26275 0 467300 -222.26275 -222.26275 -0.18674746 -0.32175148 -0.038009195 -0.20048171 -222.26275 0 467400 -222.26275 -222.26275 0.048950161 0.11790022 -0.018864202 0.047814462 -222.26275 0 467500 -222.26275 -222.26275 0.00014668284 0.0002366955 0.00016226608 4.1086921e-05 -222.26275 0 467533 -222.26275 -222.26275 -0.00024496878 -0.00031350687 -0.00024780623 -0.00017359324 -222.26275 0 Loop time of 5.63616 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.262631289 -222.262749362 -222.262749362 Force two-norm initial, final = 0.136381 1.11449e-06 Force max component initial, final = 0.1161 6.91714e-07 Final line search alpha, max atom move = 1 6.91714e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9421 | 4.9421 | 4.9421 | 0.0 | 87.69 Neigh | 0.14107 | 0.14107 | 0.14107 | 0.0 | 2.50 Comm | 0.14109 | 0.14109 | 0.14109 | 0.0 | 2.50 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.02 Other | | 0.4105 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 36 Dangerous builds = 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 : 467533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467533 -222.22375 -222.22375 51.941591 -49.11686 24.855202 180.08643 -222.22375 0 467600 -222.2246 -222.2246 1.3414624 3.362585 1.9381575 -1.2763554 -222.2246 0 467700 -222.22464 -222.22464 0.033833062 -0.55440263 0.020177865 0.63572395 -222.22464 0 467800 -222.22464 -222.22464 -0.19892331 -0.19477036 -0.50180093 0.099801368 -222.22464 0 467900 -222.22464 -222.22464 0.048009178 -0.4174877 0.51759499 0.043920245 -222.22464 0 468000 -222.22464 -222.22464 0.0046534774 0.003390478 0.0018675137 0.0087024406 -222.22464 0 468049 -222.22464 -222.22464 0.00078078067 0.0013470311 2.5740043e-05 0.00096957093 -222.22464 0 Loop time of 5.45847 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 = -222.223752576 -222.224644289 -222.224644289 Force two-norm initial, final = 0.424927 3.88798e-06 Force max component initial, final = 0.397338 2.97282e-06 Final line search alpha, max atom move = 1 2.97282e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6816 | 4.6816 | 4.6816 | 0.0 | 85.77 Neigh | 0.2557 | 0.2557 | 0.2557 | 0.0 | 4.68 Comm | 0.18309 | 0.18309 | 0.18309 | 0.0 | 3.35 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.02 Other | | 0.3368 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 468049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468049 -222.16131 -222.16131 76.440865 -84.737825 36.639551 277.42087 -222.16131 0 468100 -222.16329 -222.16329 -2.3424634 -4.1396219 -2.1613341 -0.72643411 -222.16329 0 468200 -222.16335 -222.16335 0.035171798 0.056620799 -0.60179304 0.65068763 -222.16335 0 468300 -222.16335 -222.16335 0.20794055 0.28183672 0.46508991 -0.12310497 -222.16335 0 468400 -222.16335 -222.16335 0.056559986 0.069571041 0.063968 0.036140916 -222.16335 0 468500 -222.16335 -222.16335 -0.018569822 -0.014975458 -0.012876187 -0.027857821 -222.16335 0 468600 -222.16335 -222.16335 0.00016093673 0.00040490935 -0.00017416309 0.00025206392 -222.16335 0 468602 -222.16335 -222.16335 -9.7173742e-06 -0.0021442494 -0.001077067 0.0031921643 -222.16335 0 Loop time of 5.75796 on 1 procs for 553 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.161308079 -222.163347886 -222.163347886 Force two-norm initial, final = 0.659889 8.85198e-06 Force max component initial, final = 0.612175 7.0433e-06 Final line search alpha, max atom move = 1 7.0433e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9495 | 4.9495 | 4.9495 | 0.0 | 85.96 Neigh | 0.28205 | 0.28205 | 0.28205 | 0.0 | 4.90 Comm | 0.12261 | 0.12261 | 0.12261 | 0.0 | 2.13 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.02 Other | | 0.4024 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468602 -222.08398 -222.08398 51.545368 -168.71364 24.297005 299.05274 -222.08398 0 468700 -222.0866 -222.0866 -1.4797651 -6.4379251 5.5777056 -3.5790758 -222.0866 0 468800 -222.08665 -222.08665 1.7717143 3.0969845 -0.21116084 2.4293192 -222.08665 0 468900 -222.08666 -222.08666 0.34117453 0.41083217 0.3007804 0.31191101 -222.08666 0 469000 -222.08666 -222.08666 0.17930477 0.3084618 0.4573602 -0.22790769 -222.08666 0 469100 -222.08666 -222.08666 -0.085574449 0.15426772 -0.20120618 -0.20978489 -222.08666 0 469200 -222.08666 -222.08666 0.0021091225 0.020466155 -0.052443402 0.038304614 -222.08666 0 469300 -222.08666 -222.08666 0.0027850544 -0.0026259972 0.019244755 -0.0082635948 -222.08666 0 469400 -222.08666 -222.08666 -0.00026705954 -0.00018170965 -0.00038052889 -0.00023894009 -222.08666 0 469500 -222.08666 -222.08666 2.3145324e-09 -8.6631457e-08 1.0596752e-07 -1.2392464e-08 -222.08666 0 469600 -222.08666 -222.08666 2.4142821e-09 2.1668542e-09 -7.2984428e-11 5.1489767e-09 -222.08666 0 469603 -222.08666 -222.08666 -3.281084e-09 1.2670444e-08 -1.0048931e-08 -1.2464764e-08 -222.08666 0 Loop time of 10.6656 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.083981474 -222.086660557 -222.086660557 Force two-norm initial, final = 0.777569 4.7186e-11 Force max component initial, final = 0.660039 2.79772e-11 Final line search alpha, max atom move = 1 2.79772e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0872 | 9.0872 | 9.0872 | 0.0 | 85.20 Neigh | 0.58596 | 0.58596 | 0.58596 | 0.0 | 5.49 Comm | 0.25962 | 0.25962 | 0.25962 | 0.0 | 2.43 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.018529 | 0.018529 | 0.018529 | 0.0 | 0.17 Other | | 0.714 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 176 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469603 -221.99891 -221.99891 74.279317 -154.60866 33.333514 344.11309 -221.99891 0 469700 -222.00231 -222.00231 -0.31004536 -0.49710476 0.01184538 -0.4448767 -222.00231 0 469800 -222.00232 -222.00232 -0.17521323 -0.48070198 -1.1342245 1.0892868 -222.00232 0 469900 -222.00232 -222.00232 0.29378736 0.31656036 -0.0043608882 0.56916261 -222.00232 0 470000 -222.00232 -222.00232 0.002696188 0.029771181 -0.017988257 -0.0036943603 -222.00232 0 470100 -222.00232 -222.00232 0.00022365596 0.00026666001 0.00031374865 9.0559222e-05 -222.00232 0 470200 -222.00232 -222.00232 1.3241343e-05 1.1382621e-05 2.2189554e-05 6.1518559e-06 -222.00232 0 470300 -222.00232 -222.00232 8.8554234e-07 -9.6777458e-07 1.9375734e-06 1.6868282e-06 -222.00232 0 470400 -222.00232 -222.00232 7.159292e-10 -3.7007918e-09 -9.2912886e-09 1.5139868e-08 -222.00232 0 470500 -222.00232 -222.00232 -1.4880047e-10 -3.3161498e-10 -2.6781321e-09 2.5633457e-09 -222.00232 0 470505 -222.00232 -222.00232 -2.7818885e-10 2.0816249e-11 1.2438938e-09 -2.0992766e-09 -222.00232 0 Loop time of 9.22551 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.998913993 -222.002317687 -222.002317687 Force two-norm initial, final = 0.856918 6.60139e-12 Force max component initial, final = 0.759602 4.63327e-12 Final line search alpha, max atom move = 1 4.63327e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.964 | 7.964 | 7.964 | 0.0 | 86.33 Neigh | 0.27927 | 0.27927 | 0.27927 | 0.0 | 3.03 Comm | 0.25393 | 0.25393 | 0.25393 | 0.0 | 2.75 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.0019104 | 0.0019104 | 0.0019104 | 0.0 | 0.02 Other | | 0.7261 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470505 -221.91303 -221.91303 90.554162 -142.72021 39.102204 375.28049 -221.91303 0 470600 -221.91672 -221.91672 -1.3508622 -1.7760246 -1.6717091 -0.60485282 -221.91672 0 470700 -221.91675 -221.91675 -1.6450816 -1.8268605 -2.094137 -1.0142472 -221.91675 0 470800 -221.91675 -221.91675 -0.86057106 -0.61809741 -2.4139423 0.45032652 -221.91675 0 470900 -221.91675 -221.91675 -0.092750461 -0.15096966 -0.28108488 0.15380316 -221.91675 0 471000 -221.91675 -221.91675 -0.013355607 -0.01004818 -0.13743492 0.10741628 -221.91675 0 471100 -221.91675 -221.91675 0.014273878 0.03765034 -0.0071129978 0.012284292 -221.91675 0 471200 -221.91675 -221.91675 0.0021634737 -0.016177115 0.0043234227 0.018344113 -221.91675 0 471300 -221.91675 -221.91675 3.057241e-05 3.5904028e-05 3.1364597e-05 2.4448605e-05 -221.91675 0 471400 -221.91675 -221.91675 1.3725369e-07 1.1692879e-07 1.0624966e-07 1.8858261e-07 -221.91675 0 471500 -221.91675 -221.91675 -6.8462552e-10 9.1099026e-10 -2.7645496e-09 -2.0031721e-10 -221.91675 0 471600 -221.91675 -221.91675 1.0773533e-08 8.6604516e-09 1.2375029e-08 1.1285118e-08 -221.91675 0 471636 -221.91675 -221.91675 -3.2908937e-09 -4.7026783e-09 -4.3429581e-09 -8.2704475e-10 -221.91675 0 Loop time of 11.5495 on 1 procs for 1131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.91303443 -221.916750549 -221.916750549 Force two-norm initial, final = 0.911692 1.4373e-11 Force max component initial, final = 0.828574 1.0388e-11 Final line search alpha, max atom move = 1 1.0388e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.185 | 10.185 | 10.185 | 0.0 | 88.19 Neigh | 0.40903 | 0.40903 | 0.40903 | 0.0 | 3.54 Comm | 0.17865 | 0.17865 | 0.17865 | 0.0 | 1.55 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.002408 | 0.002408 | 0.002408 | 0.0 | 0.02 Other | | 0.7739 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 471636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471636 -221.83193 -221.83193 87.1182 -136.21372 37.714546 359.85377 -221.83193 0 471700 -221.83521 -221.83521 -0.14997145 -19.918547 -2.036373 21.505006 -221.83521 0 471800 -221.83527 -221.83527 -0.33497665 -1.5821696 -0.17791186 0.75515146 -221.83527 0 471900 -221.83528 -221.83528 -0.12923082 0.64634873 -0.83955094 -0.19449025 -221.83528 0 472000 -221.83528 -221.83528 -0.59452382 -1.0128525 -0.19625544 -0.57446357 -221.83528 0 472100 -221.83528 -221.83528 -0.039497136 -0.020682849 -0.089348639 -0.00845992 -221.83528 0 472200 -221.83528 -221.83528 -0.0013768655 0.00010460673 -0.0030258122 -0.0012093912 -221.83528 0 472295 -221.83528 -221.83528 -2.9598904e-05 0.00060716815 -0.00012328707 -0.00057267779 -221.83528 0 Loop time of 6.74617 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.831926655 -221.835276673 -221.835276673 Force two-norm initial, final = 0.873609 1.87057e-06 Force max component initial, final = 0.794716 1.34151e-06 Final line search alpha, max atom move = 1 1.34151e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9371 | 5.9371 | 5.9371 | 0.0 | 88.01 Neigh | 0.27053 | 0.27053 | 0.27053 | 0.0 | 4.01 Comm | 0.12606 | 0.12606 | 0.12606 | 0.0 | 1.87 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.0014064 | 0.0014064 | 0.0014064 | 0.0 | 0.02 Other | | 0.4108 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 472295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472295 -221.75953 -221.75953 78.72922 -121.96025 34.091765 324.05614 -221.75953 0 472300 -221.7613 -221.7613 -25.37355 59.736927 -116.56759 -19.28999 -221.7613 0 472400 -221.7622 -221.7622 9.8237943 7.2059825 7.2774362 14.987964 -221.7622 0 472500 -221.76221 -221.76221 1.3703836 0.85187782 1.7310244 1.5282485 -221.76221 0 472600 -221.76221 -221.76221 0.61545081 0.57272871 1.3602261 -0.086602369 -221.76221 0 472700 -221.76221 -221.76221 0.21702726 0.35006001 0.16702266 0.13399913 -221.76221 0 472800 -221.76221 -221.76221 0.19234529 0.23434444 0.17947841 0.16321303 -221.76221 0 472900 -221.76221 -221.76221 0.11299225 0.12377205 0.11390514 0.10129957 -221.76221 0 473000 -221.76221 -221.76221 -0.00054001602 -0.001595275 -0.0029801182 0.0029553452 -221.76221 0 473100 -221.76221 -221.76221 -0.0011350521 -0.0014646678 0.0034969243 -0.0054374127 -221.76221 0 473144 -221.76221 -221.76221 1.5486559e-05 -3.2961444e-05 -6.9606735e-06 8.6381795e-05 -221.76221 0 Loop time of 8.7121 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 = -221.759533742 -221.762212667 -221.762212667 Force two-norm initial, final = 0.786082 6.64632e-07 Force max component initial, final = 0.71584 1.90801e-07 Final line search alpha, max atom move = 1 1.90801e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.445 | 7.445 | 7.445 | 0.0 | 85.46 Neigh | 0.35692 | 0.35692 | 0.35692 | 0.0 | 4.10 Comm | 0.1871 | 0.1871 | 0.1871 | 0.0 | 2.15 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.001817 | 0.001817 | 0.001817 | 0.0 | 0.02 Other | | 0.721 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 81 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473144 -221.69871 -221.69871 66.754572 -102.02247 28.937904 273.34828 -221.69871 0 473200 -221.70051 -221.70051 -8.1517749 -8.5659581 -5.3975662 -10.4918 -221.70051 0 473300 -221.7006 -221.7006 -1.0609758 2.2340248 -3.0374318 -2.3795204 -221.7006 0 473400 -221.7006 -221.7006 0.41741168 -0.30326239 1.1507964 0.40470102 -221.7006 0 473500 -221.7006 -221.7006 -0.017184072 -0.13586549 0.12475016 -0.040436885 -221.7006 0 473600 -221.7006 -221.7006 2.1589341e-05 0.00012399607 4.4471333e-05 -0.00010369938 -221.7006 0 473700 -221.7006 -221.7006 -5.346272e-06 -7.4048323e-06 -4.1103279e-06 -4.5236557e-06 -221.7006 0 473800 -221.7006 -221.7006 -1.1502027e-08 -7.0741625e-09 1.4182213e-09 -2.8850141e-08 -221.7006 0 473853 -221.7006 -221.7006 -3.1220028e-08 -7.6628207e-10 -6.724193e-08 -2.5651871e-08 -221.7006 0 Loop time of 7.39222 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 = -221.698712142 -221.700602254 -221.700602254 Force two-norm initial, final = 0.662398 1.60641e-10 Force max component initial, final = 0.603967 1.48592e-10 Final line search alpha, max atom move = 1 1.48592e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.256 | 6.256 | 6.256 | 0.0 | 84.63 Neigh | 0.28288 | 0.28288 | 0.28288 | 0.0 | 3.83 Comm | 0.25136 | 0.25136 | 0.25136 | 0.0 | 3.40 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.042103 | 0.042103 | 0.042103 | 0.0 | 0.57 Other | | 0.5596 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 473853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473853 -221.65134 -221.65134 52.352027 -78.197574 22.816035 212.43762 -221.65134 0 473900 -221.65241 -221.65241 1.2815935 -13.83964 2.9911597 14.693261 -221.65241 0 474000 -221.65247 -221.65247 0.68191063 0.22857076 2.3872132 -0.57005201 -221.65247 0 474100 -221.65248 -221.65248 0.23628202 1.210777 0.52809823 -1.0300292 -221.65248 0 474200 -221.65248 -221.65248 0.059790327 0.0087493296 0.080454486 0.090167167 -221.65248 0 474300 -221.65248 -221.65248 -0.016542083 -0.12008781 0.026868992 0.043592573 -221.65248 0 474400 -221.65248 -221.65248 -0.0016065715 -0.0019598446 -0.0020017393 -0.00085813047 -221.65248 0 474500 -221.65248 -221.65248 -8.1463451e-06 -4.486545e-05 6.3459281e-06 1.4080487e-05 -221.65248 0 474600 -221.65248 -221.65248 -1.8283885e-07 2.6122153e-06 -2.6905486e-06 -4.7018324e-07 -221.65248 0 474652 -221.65248 -221.65248 -4.0493549e-08 1.5873062e-07 4.2992167e-08 -3.2320344e-07 -221.65248 0 Loop time of 8.43595 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.651341111 -221.652479595 -221.652479595 Force two-norm initial, final = 0.514013 8.51252e-10 Force max component initial, final = 0.469479 7.14235e-10 Final line search alpha, max atom move = 1 7.14235e-10 Iterations, force evaluations = 799 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.115 | 7.115 | 7.115 | 0.0 | 84.34 Neigh | 0.43763 | 0.43763 | 0.43763 | 0.0 | 5.19 Comm | 0.2894 | 0.2894 | 0.2894 | 0.0 | 3.43 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.022007 | 0.022007 | 0.022007 | 0.0 | 0.26 Other | | 0.5716 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 130 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 : 474652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474652 -221.61859 -221.61859 36.443313 -51.949711 16.146082 145.13357 -221.61859 0 474700 -221.61917 -221.61917 0.17200217 9.6960609 -10.060162 0.88010727 -221.61917 0 474800 -221.6192 -221.6192 0.63415164 0.65632896 0.058068314 1.1880576 -221.6192 0 474900 -221.6192 -221.6192 -0.39261306 -0.40360742 0.11264961 -0.88688139 -221.6192 0 475000 -221.6192 -221.6192 0.41064391 0.37752828 0.68100692 0.17339653 -221.6192 0 475100 -221.6192 -221.6192 -0.0046546689 -0.0097751744 0.032937409 -0.037126241 -221.6192 0 475200 -221.6192 -221.6192 -0.0038242558 0.0026772108 -0.0085445294 -0.0056054487 -221.6192 0 475300 -221.6192 -221.6192 -0.00013151136 -0.00091587892 0.00038779262 0.00013355222 -221.6192 0 475400 -221.6192 -221.6192 1.1147685e-06 2.4568529e-06 -1.861652e-06 2.7491045e-06 -221.6192 0 475463 -221.6192 -221.6192 -2.5956145e-10 3.9413279e-09 1.7925735e-09 -6.5125858e-09 -221.6192 0 Loop time of 8.31295 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.618590286 -221.619201369 -221.619201369 Force two-norm initial, final = 0.350212 2.13334e-11 Force max component initial, final = 0.320791 1.43947e-11 Final line search alpha, max atom move = 1 1.43947e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3577 | 7.3577 | 7.3577 | 0.0 | 88.51 Neigh | 0.28524 | 0.28524 | 0.28524 | 0.0 | 3.43 Comm | 0.22998 | 0.22998 | 0.22998 | 0.0 | 2.77 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0017571 | 0.0017571 | 0.0017571 | 0.0 | 0.02 Other | | 0.4379 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475463 -221.60268 -221.60268 4.0935417 -49.795986 -3.7067963 65.783407 -221.60268 0 475500 -221.6028 -221.6028 0.65878025 0.40833516 0.75826695 0.80973863 -221.6028 0 475600 -221.6028 -221.6028 -0.051028799 -0.1752232 -0.10653819 0.128675 -221.6028 0 475700 -221.6028 -221.6028 -0.051316447 -0.042307345 -0.036521492 -0.075120503 -221.6028 0 475792 -221.6028 -221.6028 0.015910804 0.023796095 0.0074218143 0.016514504 -221.6028 0 Loop time of 3.31865 on 1 procs for 329 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.602680814 -221.60280406 -221.60280406 Force two-norm initial, final = 0.185799 6.97816e-05 Force max component initial, final = 0.145424 5.2609e-05 Final line search alpha, max atom move = 1 5.2609e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9754 | 2.9754 | 2.9754 | 0.0 | 89.66 Neigh | 0.044271 | 0.044271 | 0.044271 | 0.0 | 1.33 Comm | 0.033907 | 0.033907 | 0.033907 | 0.0 | 1.02 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.02 Other | | 0.2643 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475792 -221.60339 -221.60339 13.102833 14.853499 4.1398366 20.315162 -221.60339 0 475800 -221.60341 -221.60341 1.6887925 -0.14046302 3.0723696 2.134471 -221.60341 0 475900 -221.60342 -221.60342 -0.041419216 -1.2676825 -0.0095846471 1.1530095 -221.60342 0 476000 -221.60343 -221.60343 0.20659533 -0.1201909 0.16431127 0.5756656 -221.60343 0 476100 -221.60343 -221.60343 -0.033817495 -0.0041561463 0.16361114 -0.26090748 -221.60343 0 476200 -221.60343 -221.60343 -0.23180407 -0.14305389 -0.18860977 -0.36374857 -221.60343 0 476300 -221.60343 -221.60343 0.017945512 0.020846766 0.013442712 0.019547058 -221.60343 0 476400 -221.60343 -221.60343 2.2467663e-05 6.2291536e-05 0.00069451304 -0.00068940159 -221.60343 0 476408 -221.60343 -221.60343 -0.00023583494 -0.00033424698 -0.00022126027 -0.00015199755 -221.60343 0 Loop time of 6.1412 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.603394088 -221.603426748 -221.603426748 Force two-norm initial, final = 0.058027 9.56037e-07 Force max component initial, final = 0.0449106 7.38929e-07 Final line search alpha, max atom move = 1 7.38929e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5293 | 5.5293 | 5.5293 | 0.0 | 90.04 Neigh | 0.091362 | 0.091362 | 0.091362 | 0.0 | 1.49 Comm | 0.065213 | 0.065213 | 0.065213 | 0.0 | 1.06 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.021672 | 0.021672 | 0.021672 | 0.0 | 0.35 Other | | 0.4334 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476408 -221.62008 -221.62008 -4.1136122 49.907202 4.1165898 -66.364628 -221.62008 0 476500 -221.6202 -221.6202 -1.2174418 -5.7308844 0.45956158 1.6189973 -221.6202 0 476600 -221.6202 -221.6202 1.0512994 -0.10912464 2.5263672 0.7366556 -221.6202 0 476700 -221.62021 -221.62021 -0.32147105 -0.2920751 0.1073033 -0.77964134 -221.62021 0 476800 -221.62021 -221.62021 -0.021562418 -0.062446802 0.017714563 -0.019955016 -221.62021 0 476900 -221.62021 -221.62021 -0.0016736109 -0.0035626923 -0.00073259566 -0.00072554474 -221.62021 0 477000 -221.62021 -221.62021 -7.2559525e-06 -7.4512508e-06 -4.3936404e-06 -9.9229662e-06 -221.62021 0 477100 -221.62021 -221.62021 -9.8197898e-08 -2.0805091e-07 -5.8793598e-08 -2.7749183e-08 -221.62021 0 477200 -221.62021 -221.62021 -4.2001713e-09 2.1984715e-09 -1.8743511e-08 3.9445256e-09 -221.62021 0 477214 -221.62021 -221.62021 -5.4752365e-09 -7.6739628e-09 -1.1036549e-08 2.284802e-09 -221.62021 0 Loop time of 8.21879 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 = -221.620080983 -221.620205727 -221.620205727 Force two-norm initial, final = 0.186956 4.96359e-11 Force max component initial, final = 0.146717 2.43989e-11 Final line search alpha, max atom move = 1 2.43989e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2863 | 7.2863 | 7.2863 | 0.0 | 88.65 Neigh | 0.24001 | 0.24001 | 0.24001 | 0.0 | 2.92 Comm | 0.26186 | 0.26186 | 0.26186 | 0.0 | 3.19 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.001709 | 0.001709 | 0.001709 | 0.0 | 0.02 Other | | 0.4286 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 477214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477214 -221.65237 -221.65237 -34.412836 51.39798 -14.81036 -139.82613 -221.65237 0 477300 -221.65288 -221.65288 2.5811288 3.3560765 0.78514137 3.6021686 -221.65288 0 477400 -221.65288 -221.65288 0.49228935 0.19883629 1.0983906 0.17964122 -221.65288 0 477500 -221.65289 -221.65289 -0.45836532 -1.277679 0.095776585 -0.19319359 -221.65289 0 477600 -221.65289 -221.65289 -1.3050146 -0.31774709 -2.1853513 -1.4119455 -221.65289 0 477700 -221.65289 -221.65289 0.012636113 0.016859519 0.0025581648 0.018490655 -221.65289 0 477800 -221.65289 -221.65289 0.00075313082 0.00040190415 0.00125189 0.00060559829 -221.65289 0 477809 -221.65289 -221.65289 -2.8123421e-05 -8.8146819e-05 6.0174726e-05 -5.6398171e-05 -221.65289 0 Loop time of 6.10525 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 = -221.652366216 -221.652886904 -221.652886904 Force two-norm initial, final = 0.338351 3.28189e-07 Force max component initial, final = 0.309116 1.94834e-07 Final line search alpha, max atom move = 1 1.94834e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3951 | 5.3951 | 5.3951 | 0.0 | 88.37 Neigh | 0.23114 | 0.23114 | 0.23114 | 0.0 | 3.79 Comm | 0.1643 | 0.1643 | 0.1643 | 0.0 | 2.69 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.021575 | 0.021575 | 0.021575 | 0.0 | 0.35 Other | | 0.2929 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 477809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477809 -221.69928 -221.69928 -35.666336 93.897419 -20.347875 -180.54855 -221.69928 0 477900 -221.70024 -221.70024 6.246398 4.1349287 4.8954678 9.7087975 -221.70024 0 478000 -221.70026 -221.70026 0.047944094 0.14114714 -0.12093282 0.12361796 -221.70026 0 478100 -221.70026 -221.70026 0.034245139 -0.01014297 0.14119572 -0.028317336 -221.70026 0 478200 -221.70026 -221.70026 0.0044539305 0.0073865886 -0.0061931433 0.012168346 -221.70026 0 478300 -221.70026 -221.70026 -0.00022510176 -0.00074232046 -0.00044131528 0.00050833045 -221.70026 0 478400 -221.70026 -221.70026 6.8887425e-05 -2.6484965e-06 0.00017413512 3.5175653e-05 -221.70026 0 478500 -221.70026 -221.70026 -7.2277388e-06 -1.8654165e-06 -1.2709922e-05 -7.1078778e-06 -221.70026 0 478541 -221.70026 -221.70026 -1.4416697e-07 -2.5312314e-07 -6.5245389e-08 -1.1413238e-07 -221.70026 0 Loop time of 7.52347 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.699281085 -221.700257403 -221.700257403 Force two-norm initial, final = 0.462744 1.06977e-09 Force max component initial, final = 0.399097 5.59384e-10 Final line search alpha, max atom move = 1 5.59384e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3214 | 6.3214 | 6.3214 | 0.0 | 84.02 Neigh | 0.27231 | 0.27231 | 0.27231 | 0.0 | 3.62 Comm | 0.17043 | 0.17043 | 0.17043 | 0.0 | 2.27 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.02187 | 0.02187 | 0.02187 | 0.0 | 0.29 Other | | 0.7372 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 478541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478541 -221.76026 -221.76026 -63.73357 106.55578 -38.004483 -259.75201 -221.76026 0 478600 -221.76206 -221.76206 -2.0052247 0.053685131 -9.7951375 3.7257782 -221.76206 0 478700 -221.76214 -221.76214 0.71103878 4.6090928 1.6227968 -4.0987733 -221.76214 0 478800 -221.76215 -221.76215 0.12405013 -0.35596463 -1.1313351 1.8594502 -221.76215 0 478900 -221.76215 -221.76215 -0.13870745 -0.073217271 -0.053259207 -0.28964586 -221.76215 0 479000 -221.76215 -221.76215 0.40560843 0.13278161 0.070999814 1.0130439 -221.76215 0 479100 -221.76215 -221.76215 0.26080864 0.61395957 0.42704415 -0.25857779 -221.76215 0 479200 -221.76215 -221.76215 0.080640643 0.15466022 0.2268292 -0.13956749 -221.76215 0 479300 -221.76215 -221.76215 0.0013965291 -0.018738332 0.00054524011 0.02238268 -221.76215 0 479400 -221.76215 -221.76215 0.0071815151 0.014209799 0.00069859399 0.0066361518 -221.76215 0 479450 -221.76215 -221.76215 0.00055527213 -0.0012532033 0.0019579157 0.00096110398 -221.76215 0 Loop time of 9.74696 on 1 procs for 909 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.760257736 -221.762152312 -221.762152312 Force two-norm initial, final = 0.639639 5.59228e-06 Force max component initial, final = 0.574103 4.32668e-06 Final line search alpha, max atom move = 1 4.32668e-06 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1229 | 8.1229 | 8.1229 | 0.0 | 83.34 Neigh | 0.6869 | 0.6869 | 0.6869 | 0.0 | 7.05 Comm | 0.22366 | 0.22366 | 0.22366 | 0.0 | 2.29 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.0020409 | 0.0020409 | 0.0020409 | 0.0 | 0.02 Other | | 0.7112 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 184 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 : 479450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479450 -221.83413 -221.83413 -76.045243 123.45765 -43.362455 -308.23092 -221.83413 0 479500 -221.83659 -221.83659 -2.6820089 -0.36533892 3.8890384 -11.569726 -221.83659 0 479600 -221.83673 -221.83673 -0.45466733 -0.53275686 -0.95069901 0.11945388 -221.83673 0 479700 -221.83673 -221.83673 -0.25432575 -0.328591 0.50613303 -0.94051929 -221.83673 0 479800 -221.83673 -221.83673 -0.10914186 -0.10144764 -0.25025794 0.024280007 -221.83673 0 479900 -221.83673 -221.83673 -0.25616452 -0.30115659 -0.16984696 -0.29748999 -221.83673 0 480000 -221.83673 -221.83673 -0.0055591045 -0.025978926 0.011046988 -0.001745375 -221.83673 0 480100 -221.83673 -221.83673 -0.006179858 -0.0069700649 -0.0072117922 -0.004357717 -221.83673 0 480200 -221.83673 -221.83673 -0.00055205624 -0.00068820773 -0.00067594786 -0.00029201314 -221.83673 0 480300 -221.83673 -221.83673 -8.3474481e-06 -8.7124331e-06 -4.0831043e-06 -1.2246807e-05 -221.83673 0 480350 -221.83673 -221.83673 -6.4365082e-07 8.5041314e-07 -1.1227351e-06 -1.6586304e-06 -221.83673 0 Loop time of 9.36424 on 1 procs for 900 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 = -221.834131612 -221.836729274 -221.836729274 Force two-norm initial, final = 0.755809 5.4607e-09 Force max component initial, final = 0.681089 3.66534e-09 Final line search alpha, max atom move = 1 3.66534e-09 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9222 | 7.9222 | 7.9222 | 0.0 | 84.60 Neigh | 0.47825 | 0.47825 | 0.47825 | 0.0 | 5.11 Comm | 0.25603 | 0.25603 | 0.25603 | 0.0 | 2.73 Output | 0.016524 | 0.016524 | 0.016524 | 0.0 | 0.18 Modify | 0.0020297 | 0.0020297 | 0.0020297 | 0.0 | 0.02 Other | | 0.6892 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 480350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480350 -221.91631 -221.91631 -83.169069 124.70537 -35.329893 -338.88268 -221.91631 0 480400 -221.91942 -221.91942 -16.035022 13.105991 -28.220708 -32.99035 -221.91942 0 480500 -221.91951 -221.91951 -0.40143048 -2.2038322 0.12996034 0.8695804 -221.91951 0 480600 -221.91952 -221.91952 -0.27234482 0.35683483 -0.79093692 -0.38293236 -221.91952 0 480700 -221.91952 -221.91952 -0.46555444 -0.18541883 -0.47168208 -0.7395624 -221.91952 0 480800 -221.91952 -221.91952 -0.039959403 -0.035651175 -0.012657998 -0.071569035 -221.91952 0 480900 -221.91952 -221.91952 -0.0036837052 0.0092769767 -0.011884707 -0.0084433848 -221.91952 0 481000 -221.91952 -221.91952 0.00033271422 0.00039995979 0.00029024383 0.00030793904 -221.91952 0 481035 -221.91952 -221.91952 -1.7859964e-05 -0.00011170002 -2.7974707e-05 8.6094829e-05 -221.91952 0 Loop time of 7.19063 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.91630966 -221.919519013 -221.919519013 Force two-norm initial, final = 0.819605 3.21834e-07 Force max component initial, final = 0.748641 2.46648e-07 Final line search alpha, max atom move = 1 2.46648e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0779 | 6.0779 | 6.0779 | 0.0 | 84.53 Neigh | 0.37553 | 0.37553 | 0.37553 | 0.0 | 5.22 Comm | 0.20659 | 0.20659 | 0.20659 | 0.0 | 2.87 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.001502 | 0.001502 | 0.001502 | 0.0 | 0.02 Other | | 0.5288 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 481035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481035 -222.00258 -222.00258 -85.770286 130.35542 -36.429017 -351.23726 -222.00258 0 481100 -222.00605 -222.00605 -0.032424367 3.8379543 2.1003377 -6.0355652 -222.00605 0 481200 -222.00611 -222.00611 1.9405842 1.8840069 1.4317116 2.5060341 -222.00611 0 481300 -222.00612 -222.00612 1.2185179 -0.18018031 1.9329388 1.9027951 -222.00612 0 481400 -222.00612 -222.00612 0.72306552 0.78372231 0.43924189 0.94623236 -222.00612 0 481500 -222.00612 -222.00612 0.3089095 0.23262518 0.49894273 0.19516059 -222.00612 0 481600 -222.00612 -222.00612 0.0019722455 0.0091357526 0.0034884994 -0.0067075155 -222.00612 0 481700 -222.00612 -222.00612 0.0032660444 0.0019304828 0.0076029442 0.00026470609 -222.00612 0 481745 -222.00612 -222.00612 -0.00013354586 -0.00012589574 -0.00014235526 -0.00013238657 -222.00612 0 Loop time of 7.45741 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 = -222.002583863 -222.006119832 -222.006119832 Force two-norm initial, final = 0.850468 1.18202e-06 Force max component initial, final = 0.775735 3.14355e-07 Final line search alpha, max atom move = 1 3.14355e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2939 | 6.2939 | 6.2939 | 0.0 | 84.40 Neigh | 0.41846 | 0.41846 | 0.41846 | 0.0 | 5.61 Comm | 0.14676 | 0.14676 | 0.14676 | 0.0 | 1.97 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0015504 | 0.0015504 | 0.0015504 | 0.0 | 0.02 Other | | 0.5965 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 481745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481745 -222.08734 -222.08734 -82.791731 127.56926 -34.959826 -340.98462 -222.08734 0 481800 -222.09065 -222.09065 -37.095938 -27.045256 -31.005364 -53.237193 -222.09065 0 481900 -222.09076 -222.09076 0.9699933 0.71309211 1.2417356 0.95515219 -222.09076 0 482000 -222.09076 -222.09076 -1.210932 -2.0434708 -1.1525432 -0.43678206 -222.09076 0 482100 -222.09076 -222.09076 0.12707023 0.12969257 0.21546202 0.036056091 -222.09076 0 482200 -222.09076 -222.09076 -0.0063986345 -0.026559076 -0.009288438 0.01665161 -222.09076 0 482300 -222.09076 -222.09076 -0.00036148436 0.0015069563 -0.00075560346 -0.0018358059 -222.09076 0 482400 -222.09076 -222.09076 -0.00076797969 0.00035707049 -0.0014710978 -0.0011899118 -222.09076 0 482488 -222.09076 -222.09076 -1.3142136e-08 1.6310391e-08 -3.078941e-07 2.521573e-07 -222.09076 0 Loop time of 7.69077 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.087342641 -222.090759399 -222.090759399 Force two-norm initial, final = 0.82655 1.93284e-08 Force max component initial, final = 0.752896 4.00786e-09 Final line search alpha, max atom move = 1 4.00786e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6367 | 6.6367 | 6.6367 | 0.0 | 86.29 Neigh | 0.34107 | 0.34107 | 0.34107 | 0.0 | 4.43 Comm | 0.19151 | 0.19151 | 0.19151 | 0.0 | 2.49 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0015926 | 0.0015926 | 0.0015926 | 0.0 | 0.02 Other | | 0.5196 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 88 Dangerous builds = 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 : 482488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482488 -222.1643 -222.1643 -60.416384 144.26857 -26.41166 -299.10607 -222.1643 0 482500 -222.16648 -222.16648 4.3513837 16.042248 -2.676483 -0.31161348 -222.16648 0 482600 -222.16695 -222.16695 0.5094676 -2.8280046 0.47835747 3.87805 -222.16695 0 482700 -222.16701 -222.16701 0.17843518 0.24785416 0.097738033 0.18971334 -222.16701 0 482800 -222.16701 -222.16701 -0.00047665968 -0.0036923652 -0.0025275983 0.0047899846 -222.16701 0 482890 -222.16701 -222.16701 -0.0017272412 0.00068117556 -0.0037783839 -0.0020845151 -222.16701 0 Loop time of 4.50367 on 1 procs for 402 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.164297812 -222.167009233 -222.167009233 Force two-norm initial, final = 0.751848 1.00229e-05 Force max component initial, final = 0.660268 8.34007e-06 Final line search alpha, max atom move = 1 8.34007e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7437 | 3.7437 | 3.7437 | 0.0 | 83.13 Neigh | 0.54815 | 0.54815 | 0.54815 | 0.0 | 12.17 Comm | 0.02225 | 0.02225 | 0.02225 | 0.0 | 0.49 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.02 Other | | 0.1886 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 482890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482890 -222.22494 -222.22494 -57.685459 88.585187 -22.61594 -239.02562 -222.22494 0 482900 -222.22633 -222.22633 43.829612 -18.486044 140.28149 9.6933917 -222.22633 0 483000 -222.22677 -222.22677 1.6777199 8.7147108 1.7283808 -5.4099318 -222.22677 0 483100 -222.22678 -222.22678 0.26765262 0.99346151 0.50579002 -0.69629368 -222.22678 0 483200 -222.22678 -222.22678 0.11176136 -0.090878393 0.18388363 0.24227883 -222.22678 0 483300 -222.22678 -222.22678 -0.0084195667 0.026652189 0.0069687964 -0.058879686 -222.22678 0 483400 -222.22678 -222.22678 0.00089440983 0.0099125808 -0.0078868006 0.00065744926 -222.22678 0 483424 -222.22678 -222.22678 0.0031927937 0.00049590261 0.0037185164 0.0053639619 -222.22678 0 Loop time of 5.64302 on 1 procs for 534 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.224943342 -222.226783634 -222.226783634 Force two-norm initial, final = 0.578949 1.44634e-05 Force max component initial, final = 0.527548 1.18399e-05 Final line search alpha, max atom move = 1 1.18399e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.675 | 4.675 | 4.675 | 0.0 | 82.85 Neigh | 0.42736 | 0.42736 | 0.42736 | 0.0 | 7.57 Comm | 0.18387 | 0.18387 | 0.18387 | 0.0 | 3.26 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.02 Other | | 0.3554 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 483424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483424 -222.26266 -222.26266 -35.281376 54.558757 -11.022533 -149.38035 -222.26266 0 483500 -222.26336 -222.26336 -1.1155291 -1.2320737 -1.0849785 -1.029535 -222.26336 0 483600 -222.26337 -222.26337 0.55554101 1.2995365 0.15251013 0.21457642 -222.26337 0 483700 -222.26337 -222.26337 0.050653606 0.011357271 -0.22958685 0.3701904 -222.26337 0 483800 -222.26337 -222.26337 0.011335438 0.081119116 -0.046272372 -0.00084042888 -222.26337 0 483900 -222.26337 -222.26337 0.10820718 0.12102775 0.13644507 0.067148722 -222.26337 0 484000 -222.26337 -222.26337 0.022455133 -0.052967558 0.084204851 0.036128106 -222.26337 0 484100 -222.26337 -222.26337 0.02562653 0.054620161 -0.008554566 0.030813996 -222.26337 0 484200 -222.26337 -222.26337 -3.5653899e-05 -0.00018425029 0.00015183124 -7.4542647e-05 -222.26337 0 484300 -222.26337 -222.26337 2.287524e-06 -1.8724332e-06 8.0311018e-06 7.039035e-07 -222.26337 0 484400 -222.26337 -222.26337 6.2027592e-09 -3.069013e-08 4.8446108e-08 8.5229986e-10 -222.26337 0 484500 -222.26337 -222.26337 1.9792448e-10 5.4252927e-09 -5.1414219e-09 3.0990264e-10 -222.26337 0 484534 -222.26337 -222.26337 -2.5284263e-09 -2.9199851e-09 7.7764615e-10 -5.4429398e-09 -222.26337 0 Loop time of 11.1092 on 1 procs for 1110 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.262664496 -222.263373437 -222.263373437 Force two-norm initial, final = 0.360977 1.51616e-11 Force max component initial, final = 0.329631 1.20116e-11 Final line search alpha, max atom move = 1 1.20116e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8724 | 9.8724 | 9.8724 | 0.0 | 88.87 Neigh | 0.16714 | 0.16714 | 0.16714 | 0.0 | 1.50 Comm | 0.30541 | 0.30541 | 0.30541 | 0.0 | 2.75 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.018641 | 0.018641 | 0.018641 | 0.0 | 0.17 Other | | 0.7452 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484534 -222.27283 -222.27283 -43.655525 -40.061536 -21.746228 -69.158811 -222.27283 0 484600 -222.273 -222.273 -0.04641772 -0.44540172 0.92798824 -0.62183968 -222.273 0 484700 -222.27301 -222.27301 -2.0094827 -2.4421765 -2.7119289 -0.87434261 -222.27301 0 484800 -222.27301 -222.27301 0.050469386 -0.30184251 0.31090681 0.14234386 -222.27301 0 484900 -222.27301 -222.27301 -0.40453661 -0.35131524 -0.25474733 -0.60754727 -222.27301 0 485000 -222.27301 -222.27301 -0.00018508665 0.0058869488 -0.054707251 0.048265042 -222.27301 0 485100 -222.27301 -222.27301 0.29160942 0.30016142 0.2156042 0.35906265 -222.27301 0 485200 -222.27301 -222.27301 -0.013886622 0.022701481 -0.014985038 -0.049376309 -222.27301 0 485300 -222.27301 -222.27301 -0.0048468857 -0.0072166851 -0.0028582381 -0.0044657339 -222.27301 0 485400 -222.27301 -222.27301 0.00016287866 0.00023884915 0.00019507069 5.4716125e-05 -222.27301 0 485484 -222.27301 -222.27301 8.6278027e-05 8.3466414e-05 0.00011181233 6.3555338e-05 -222.27301 0 Loop time of 9.55312 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.272833357 -222.273007676 -222.273007676 Force two-norm initial, final = 0.18628 3.38894e-07 Force max component initial, final = 0.152595 2.46685e-07 Final line search alpha, max atom move = 1 2.46685e-07 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5827 | 8.5827 | 8.5827 | 0.0 | 89.84 Neigh | 0.1402 | 0.1402 | 0.1402 | 0.0 | 1.47 Comm | 0.11631 | 0.11631 | 0.11631 | 0.0 | 1.22 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.002059 | 0.002059 | 0.002059 | 0.0 | 0.02 Other | | 0.7115 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 485484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485484 -222.25468 -222.25468 38.290986 -7.2622576 37.543334 84.59188 -222.25468 0 485500 -222.25487 -222.25487 -14.044044 -6.1472507 -32.205454 -3.7794284 -222.25487 0 485600 -222.25491 -222.25491 -0.77315279 -0.47578798 -0.9393017 -0.90436868 -222.25491 0 485700 -222.25491 -222.25491 -0.80960136 -0.85696056 -1.6735349 0.10169139 -222.25491 0 485800 -222.25491 -222.25491 -0.14839389 -0.39072687 0.097305797 -0.15176061 -222.25491 0 485900 -222.25491 -222.25491 0.085628226 0.19323728 -0.10531714 0.16896454 -222.25491 0 486000 -222.25491 -222.25491 0.025053073 0.061271832 -0.082341816 0.096229202 -222.25491 0 486100 -222.25491 -222.25491 -0.00055765071 0.0017354779 -0.0010304632 -0.0023779669 -222.25491 0 486200 -222.25491 -222.25491 -1.1262769e-05 -1.2187819e-05 -1.0474908e-05 -1.1125579e-05 -222.25491 0 486300 -222.25491 -222.25491 -2.4888824e-08 -2.0127008e-08 -2.3462197e-08 -3.1077269e-08 -222.25491 0 486400 -222.25491 -222.25491 -3.3653842e-08 -5.0500596e-08 -6.3133105e-08 1.2672174e-08 -222.25491 0 486500 -222.25491 -222.25491 5.3803753e-11 2.3059189e-09 -3.0135771e-09 8.690694e-10 -222.25491 0 486600 -222.25491 -222.25491 5.4725519e-10 7.221954e-10 7.2782806e-10 1.9174211e-10 -222.25491 0 486653 -222.25491 -222.25491 -3.1601707e-10 -2.052772e-10 8.8962371e-10 -1.6323977e-09 -222.25491 0 Loop time of 11.6682 on 1 procs for 1169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.254676987 -222.254912103 -222.254912103 Force two-norm initial, final = 0.210187 6.54808e-12 Force max component initial, final = 0.186627 3.60144e-12 Final line search alpha, max atom move = 1 3.60144e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.251 | 10.251 | 10.251 | 0.0 | 87.86 Neigh | 0.13614 | 0.13614 | 0.13614 | 0.0 | 1.17 Comm | 0.21773 | 0.21773 | 0.21773 | 0.0 | 1.87 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.022798 | 0.022798 | 0.022798 | 0.0 | 0.20 Other | | 1.04 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 34 Dangerous builds = 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 : 486653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486653 -222.20901 -222.20901 58.843764 -69.314349 38.659964 207.18568 -222.20901 0 486700 -222.2101 -222.2101 3.4212903 1.7140273 4.3763195 4.1735241 -222.2101 0 486800 -222.21018 -222.21018 -0.1840898 0.4572085 0.18284151 -1.1923194 -222.21018 0 486900 -222.21018 -222.21018 -0.11262515 0.15913562 0.75669722 -1.2537083 -222.21018 0 487000 -222.21018 -222.21018 -0.19335252 -0.35051684 -0.30568072 0.076139997 -222.21018 0 487100 -222.21018 -222.21018 -0.0056916389 -0.009455152 -0.0029165272 -0.0047032373 -222.21018 0 487115 -222.21018 -222.21018 0.0014906737 0.0017473304 0.00087784606 0.0018468448 -222.21018 0 Loop time of 4.89043 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 = -222.209007401 -222.210179717 -222.210179717 Force two-norm initial, final = 0.500207 6.31964e-06 Force max component initial, final = 0.457138 4.07459e-06 Final line search alpha, max atom move = 1 4.07459e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1279 | 4.1279 | 4.1279 | 0.0 | 84.41 Neigh | 0.29085 | 0.29085 | 0.29085 | 0.0 | 5.95 Comm | 0.11594 | 0.11594 | 0.11594 | 0.0 | 2.37 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.02 Other | | 0.3546 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 74 Dangerous builds = 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 : 487115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487115 -222.14306 -222.14306 59.53995 -133.80202 42.043907 270.37796 -222.14306 0 487200 -222.14507 -222.14507 -2.92192 -2.6809315 -8.8723958 2.7875673 -222.14507 0 487300 -222.14515 -222.14515 0.68959199 2.4839951 -0.63222372 0.21700456 -222.14515 0 487400 -222.14515 -222.14515 1.6692502 3.0484078 0.32211791 1.6372249 -222.14515 0 487500 -222.14516 -222.14516 -0.34784198 -0.26005328 -1.0860098 0.30253717 -222.14516 0 487600 -222.14516 -222.14516 -0.14753281 0.18114596 -0.39234236 -0.23140202 -222.14516 0 487700 -222.14516 -222.14516 -0.054966316 -0.42219742 0.15798224 0.099316237 -222.14516 0 487800 -222.14516 -222.14516 -0.13787795 0.082660417 -0.221789 -0.27450525 -222.14516 0 487900 -222.14516 -222.14516 9.7620177e-05 -0.0074186777 -0.0077695522 0.01548109 -222.14516 0 488000 -222.14516 -222.14516 -0.04144231 -0.066593457 -0.010509953 -0.04722352 -222.14516 0 488100 -222.14516 -222.14516 0.0046632805 0.0021778953 0.014206703 -0.0023947564 -222.14516 0 488133 -222.14516 -222.14516 -0.0047249992 -0.0044557766 -0.0068595506 -0.0028596704 -222.14516 0 Loop time of 10.7197 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 = -222.143061632 -222.145158317 -222.145158317 Force two-norm initial, final = 0.687185 2.15531e-05 Force max component initial, final = 0.596656 1.51379e-05 Final line search alpha, max atom move = 1 1.51379e-05 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.119 | 9.119 | 9.119 | 0.0 | 85.07 Neigh | 0.61327 | 0.61327 | 0.61327 | 0.0 | 5.72 Comm | 0.26409 | 0.26409 | 0.26409 | 0.0 | 2.46 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.01851 | 0.01851 | 0.01851 | 0.0 | 0.17 Other | | 0.7045 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 488133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488133 -222.0651 -222.0651 59.017175 -166.45236 36.190593 307.31329 -222.0651 0 488200 -222.06785 -222.06785 -2.5757657 -7.209987 3.1572731 -3.6745833 -222.06785 0 488300 -222.06792 -222.06792 1.6805392 2.8383363 1.0268009 1.1764804 -222.06792 0 488400 -222.06792 -222.06792 1.3481406 2.2938356 1.7370892 0.013496875 -222.06792 0 488500 -222.06792 -222.06792 -0.15735839 -0.099362815 0.18339894 -0.55611128 -222.06792 0 488600 -222.06792 -222.06792 -0.016999783 0.0013009521 -0.0057133071 -0.046586993 -222.06792 0 488700 -222.06792 -222.06792 -0.003499613 -0.0108986 0.0016114452 -0.0012116845 -222.06792 0 488800 -222.06792 -222.06792 0.0018672614 0.0024851268 0.0013060918 0.0018105656 -222.06792 0 488900 -222.06792 -222.06792 0.00018550514 0.00040559611 0.0003730014 -0.0002220821 -222.06792 0 488922 -222.06792 -222.06792 4.1741247e-07 1.4070913e-05 -1.5315801e-05 2.4971252e-06 -222.06792 0 Loop time of 8.03669 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.065099052 -222.067919115 -222.067919115 Force two-norm initial, final = 0.793972 4.63775e-08 Force max component initial, final = 0.67827 3.38051e-08 Final line search alpha, max atom move = 1 3.38051e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0014 | 7.0014 | 7.0014 | 0.0 | 87.12 Neigh | 0.35654 | 0.35654 | 0.35654 | 0.0 | 4.44 Comm | 0.12314 | 0.12314 | 0.12314 | 0.0 | 1.53 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0017023 | 0.0017023 | 0.0017023 | 0.0 | 0.02 Other | | 0.5535 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 488922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488922 -222.0196 -222.0196 63.00375 18.382031 -49.443852 220.07307 -222.0196 0 489000 -222.02078 -222.02078 1.2689633 3.0138689 0.10016308 0.69285782 -222.02078 0 489100 -222.02081 -222.02081 0.40390591 0.50327259 0.055315203 0.65312995 -222.02081 0 489200 -222.02081 -222.02081 0.50612131 0.070096723 0.5576447 0.89062251 -222.02081 0 489300 -222.02081 -222.02081 0.034430433 -0.13921401 0.073345393 0.16915991 -222.02081 0 489400 -222.02081 -222.02081 -0.00015558537 0.0017484918 -0.0012114661 -0.0010037819 -222.02081 0 489500 -222.02081 -222.02081 -0.00058003282 0.00082471327 -0.0012551343 -0.0013096775 -222.02081 0 489600 -222.02081 -222.02081 -4.5991999e-07 -5.6185726e-08 -2.2606042e-06 9.3702993e-07 -222.02081 0 489700 -222.02081 -222.02081 -4.752362e-08 -6.2015741e-08 -6.9370997e-08 -1.1184124e-08 -222.02081 0 489789 -222.02081 -222.02081 -5.1694724e-09 -1.0807509e-08 -8.3318208e-09 3.6309128e-09 -222.02081 0 Loop time of 8.90103 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.019597319 -222.020809268 -222.020809268 Force two-norm initial, final = 0.510892 3.13325e-11 Force max component initial, final = 0.485803 2.38608e-11 Final line search alpha, max atom move = 1 2.38608e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.719 | 7.719 | 7.719 | 0.0 | 86.72 Neigh | 0.31346 | 0.31346 | 0.31346 | 0.0 | 3.52 Comm | 0.17705 | 0.17705 | 0.17705 | 0.0 | 1.99 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.022129 | 0.022129 | 0.022129 | 0.0 | 0.25 Other | | 0.6691 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 489789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489789 -221.92829 -221.92829 79.919996 -155.07327 28.126622 366.70664 -221.92829 0 489800 -221.93131 -221.93131 7.2022952 10.511604 10.293204 0.80207828 -221.93131 0 489900 -221.93202 -221.93202 -5.4997556 -6.3460339 -6.4663626 -3.6868703 -221.93202 0 490000 -221.93205 -221.93205 0.24893104 0.42156408 0.7789255 -0.45369645 -221.93205 0 490100 -221.93205 -221.93205 0.54508095 0.96597308 -0.29610393 0.9653737 -221.93205 0 490200 -221.93205 -221.93205 -0.0051277867 -0.021827933 0.0042001214 0.0022444514 -221.93205 0 490300 -221.93205 -221.93205 -0.010011468 -0.0080472732 -0.0110123 -0.010974829 -221.93205 0 490363 -221.93205 -221.93205 0.00098526602 -0.0013623482 0.00066061831 0.0036575279 -221.93205 0 Loop time of 6.19272 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 = -221.928291932 -221.932054882 -221.932054882 Force two-norm initial, final = 0.903327 1.39545e-05 Force max component initial, final = 0.809628 8.07402e-06 Final line search alpha, max atom move = 1 8.07402e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.15 | 5.15 | 5.15 | 0.0 | 83.16 Neigh | 0.4438 | 0.4438 | 0.4438 | 0.0 | 7.17 Comm | 0.12666 | 0.12666 | 0.12666 | 0.0 | 2.05 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.021646 | 0.021646 | 0.021646 | 0.0 | 0.35 Other | | 0.4504 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490363 -221.84216 -221.84216 92.039844 -138.03447 33.158896 380.9951 -221.84216 0 490400 -221.84572 -221.84572 -8.4127492 -2.2899832 -36.585953 13.637688 -221.84572 0 490500 -221.84591 -221.84591 -0.53574593 0.60526648 -2.3612063 0.14870202 -221.84591 0 490600 -221.84592 -221.84592 -0.58860478 -0.12983864 -0.1408652 -1.4951105 -221.84592 0 490700 -221.84592 -221.84592 -0.4688002 -1.0757203 -0.71477576 0.38409544 -221.84592 0 490800 -221.84592 -221.84592 0.014910313 -0.03994214 0.007899941 0.076773139 -221.84592 0 490900 -221.84592 -221.84592 -0.059312909 -0.068898387 -0.033103288 -0.07593705 -221.84592 0 491000 -221.84592 -221.84592 -0.00016112674 0.00030593351 -0.0002181764 -0.00057113732 -221.84592 0 491100 -221.84592 -221.84592 1.9473642e-07 1.2129179e-05 -4.7569099e-05 3.602413e-05 -221.84592 0 491200 -221.84592 -221.84592 -3.1178988e-09 1.0833486e-09 1.1006291e-08 -2.1443336e-08 -221.84592 0 491236 -221.84592 -221.84592 -1.2043483e-08 5.5277053e-09 -3.889337e-09 -3.7768817e-08 -221.84592 0 Loop time of 9.08348 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.842163264 -221.845919918 -221.845919918 Force two-norm initial, final = 0.919038 8.52957e-11 Force max component initial, final = 0.841367 8.33967e-11 Final line search alpha, max atom move = 1 8.33967e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6348 | 7.6348 | 7.6348 | 0.0 | 84.05 Neigh | 0.46385 | 0.46385 | 0.46385 | 0.0 | 5.11 Comm | 0.21013 | 0.21013 | 0.21013 | 0.0 | 2.31 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.022314 | 0.022314 | 0.022314 | 0.0 | 0.25 Other | | 0.752 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 491236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491236 -221.76376 -221.76376 85.165389 -127.43771 31.350168 351.58371 -221.76376 0 491300 -221.76678 -221.76678 23.609485 -5.8939 40.82795 35.894405 -221.76678 0 491400 -221.7669 -221.7669 -3.4390509 -3.3804296 -6.3336795 -0.60304352 -221.7669 0 491500 -221.7669 -221.7669 0.044295118 0.11234014 0.10223662 -0.081691403 -221.7669 0 491600 -221.7669 -221.7669 0.00050127085 0.0052466606 0.010242972 -0.01398582 -221.7669 0 491700 -221.7669 -221.7669 0.13679196 0.024417456 0.14752742 0.238431 -221.7669 0 491800 -221.7669 -221.7669 0.0005427935 0.0089144575 -0.018473042 0.011186965 -221.7669 0 491900 -221.7669 -221.7669 0.049235014 0.019328069 0.094162067 0.034214905 -221.7669 0 492000 -221.7669 -221.7669 -8.0478065e-05 0.00036257969 -0.00019166774 -0.00041234615 -221.7669 0 492080 -221.7669 -221.7669 3.6733518e-05 4.0292645e-05 3.9369219e-05 3.053869e-05 -221.7669 0 Loop time of 8.79147 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.763755403 -221.766902904 -221.766902904 Force two-norm initial, final = 0.848127 1.8775e-07 Force max component initial, final = 0.776622 8.90419e-08 Final line search alpha, max atom move = 1 8.90419e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4581 | 7.4581 | 7.4581 | 0.0 | 84.83 Neigh | 0.48171 | 0.48171 | 0.48171 | 0.0 | 5.48 Comm | 0.23494 | 0.23494 | 0.23494 | 0.0 | 2.67 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0017993 | 0.0017993 | 0.0017993 | 0.0 | 0.02 Other | | 0.6147 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 492080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492080 -221.69611 -221.69611 74.238694 -110.31989 27.733374 305.30259 -221.69611 0 492100 -221.69822 -221.69822 -8.9713123 -38.421462 1.1023564 10.405169 -221.69822 0 492200 -221.69845 -221.69845 -1.718907 -0.015061741 -3.6287152 -1.512944 -221.69845 0 492300 -221.69845 -221.69845 -0.1724523 -0.456284 0.82746173 -0.88853464 -221.69845 0 492400 -221.69845 -221.69845 0.067515525 0.046302382 -0.087473654 0.24371785 -221.69845 0 492500 -221.69846 -221.69846 0.037130392 -0.11423283 0.47368146 -0.24805746 -221.69846 0 492600 -221.69846 -221.69846 0.011260761 -0.030738854 0.11379573 -0.04927459 -221.69846 0 492700 -221.69846 -221.69846 0.014427314 -0.030175015 0.086293092 -0.012836136 -221.69846 0 492800 -221.69846 -221.69846 0.0087315553 0.011155074 0.0094332791 0.0056063125 -221.69846 0 492900 -221.69846 -221.69846 4.0003437e-05 9.4534227e-05 -0.00014062223 0.00016609831 -221.69846 0 493000 -221.69846 -221.69846 3.7722793e-07 -4.0180338e-06 4.2064127e-06 9.4330492e-07 -221.69846 0 493060 -221.69846 -221.69846 6.4128742e-07 4.119153e-07 3.4294393e-08 1.4776526e-06 -221.69846 0 Loop time of 9.98512 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.696106946 -221.698455136 -221.698455136 Force two-norm initial, final = 0.736231 3.39971e-09 Force max component initial, final = 0.67456 3.26461e-09 Final line search alpha, max atom move = 1 3.26461e-09 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6497 | 8.6497 | 8.6497 | 0.0 | 86.63 Neigh | 0.28917 | 0.28917 | 0.28917 | 0.0 | 2.90 Comm | 0.35857 | 0.35857 | 0.35857 | 0.0 | 3.59 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.0021105 | 0.0021105 | 0.0021105 | 0.0 | 0.02 Other | | 0.6852 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 493060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493060 -221.64139 -221.64139 60.497637 -88.584971 22.911944 247.16594 -221.64139 0 493100 -221.64285 -221.64285 -19.78658 4.48518 -39.755219 -24.0897 -221.64285 0 493200 -221.64292 -221.64292 -0.012738424 -0.44833812 -0.17481784 0.58494069 -221.64292 0 493300 -221.64292 -221.64292 0.030809647 -0.46740859 -0.1133041 0.67314163 -221.64292 0 493400 -221.64292 -221.64292 0.001180362 -0.15865647 -0.24883675 0.41103431 -221.64292 0 493500 -221.64292 -221.64292 0.016546316 -0.029661805 0.036776852 0.042523901 -221.64292 0 493600 -221.64292 -221.64292 8.8613782e-05 -0.0011568514 0.00026370052 0.0011589922 -221.64292 0 493700 -221.64292 -221.64292 5.3949169e-07 8.4465597e-07 -1.2979108e-06 2.0717299e-06 -221.64292 0 493800 -221.64292 -221.64292 2.1967521e-08 5.4364044e-07 4.6440449e-07 -9.4214237e-07 -221.64292 0 493900 -221.64292 -221.64292 -4.2560217e-09 -6.2092551e-09 6.6922191e-10 -7.228032e-09 -221.64292 0 493912 -221.64292 -221.64292 -9.1604769e-09 -3.5440883e-08 1.7231354e-08 -9.271902e-09 -221.64292 0 Loop time of 8.69067 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.641392835 -221.642923797 -221.642923797 Force two-norm initial, final = 0.595536 8.97035e-11 Force max component initial, final = 0.546231 7.83467e-11 Final line search alpha, max atom move = 1 7.83467e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6434 | 7.6434 | 7.6434 | 0.0 | 87.95 Neigh | 0.23269 | 0.23269 | 0.23269 | 0.0 | 2.68 Comm | 0.31672 | 0.31672 | 0.31672 | 0.0 | 3.64 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.022169 | 0.022169 | 0.022169 | 0.0 | 0.26 Other | | 0.4754 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 493912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493912 -221.601 -221.601 44.941262 -63.824099 17.353536 181.29435 -221.601 0 494000 -221.60181 -221.60181 -0.48804278 -3.5609837 -4.738679 6.8355343 -221.60181 0 494100 -221.60182 -221.60182 0.78604355 0.051024122 1.7989827 0.50812385 -221.60182 0 494200 -221.60182 -221.60182 -0.24575196 -0.39807953 -0.62295455 0.28377821 -221.60182 0 494283 -221.60182 -221.60182 -0.0047875871 -0.003724399 -0.0020267353 -0.0086116271 -221.60182 0 Loop time of 3.89421 on 1 procs for 371 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 = -221.600996752 -221.601821261 -221.601821261 Force two-norm initial, final = 0.436077 6.12621e-05 Force max component initial, final = 0.400731 1.90344e-05 Final line search alpha, max atom move = 1 1.90344e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2423 | 3.2423 | 3.2423 | 0.0 | 83.26 Neigh | 0.24618 | 0.24618 | 0.24618 | 0.0 | 6.32 Comm | 0.094219 | 0.094219 | 0.094219 | 0.0 | 2.42 Output | 0.016409 | 0.016409 | 0.016409 | 0.0 | 0.42 Modify | 0.021098 | 0.021098 | 0.021098 | 0.0 | 0.54 Other | | 0.274 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 494283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494283 -221.57647 -221.57647 27.381357 -47.034158 3.379733 125.7985 -221.57647 0 494300 -221.57676 -221.57676 -2.2488252 -0.43515298 2.7379894 -9.0493121 -221.57676 0 494400 -221.57681 -221.57681 1.8349121 1.2989346 0.56113759 3.6446642 -221.57681 0 494500 -221.57681 -221.57681 0.0029834405 0.35583458 -0.12961541 -0.21726885 -221.57681 0 494600 -221.57681 -221.57681 0.044384184 -0.26552369 0.10505116 0.29362509 -221.57681 0 494700 -221.57681 -221.57681 -0.03456128 -0.036107847 -0.023580483 -0.043995508 -221.57681 0 494800 -221.57681 -221.57681 -0.0074155445 -0.0078653179 -0.0041174534 -0.010263862 -221.57681 0 494900 -221.57681 -221.57681 -0.00015235373 -0.0014596501 -0.0011648387 0.0021674276 -221.57681 0 495000 -221.57681 -221.57681 -0.00042817627 -0.00043494342 -0.00043520632 -0.00041437908 -221.57681 0 495100 -221.57681 -221.57681 1.1202544e-08 -4.4007126e-10 2.9878686e-08 4.1690169e-09 -221.57681 0 495200 -221.57681 -221.57681 -2.9463757e-09 -2.0359957e-09 -5.2380895e-09 -1.5650419e-09 -221.57681 0 495300 -221.57681 -221.57681 -4.3967376e-10 -5.7064664e-11 -1.633697e-09 3.717404e-10 -221.57681 0 495305 -221.57681 -221.57681 4.3547347e-10 1.9458391e-09 8.639445e-10 -1.5033632e-09 -221.57681 0 Loop time of 10.2991 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.576473593 -221.57681266 -221.57681266 Force two-norm initial, final = 0.302015 8.10155e-12 Force max component initial, final = 0.278103 4.30227e-12 Final line search alpha, max atom move = 1 4.30227e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1705 | 9.1705 | 9.1705 | 0.0 | 89.04 Neigh | 0.087994 | 0.087994 | 0.087994 | 0.0 | 0.85 Comm | 0.30574 | 0.30574 | 0.30574 | 0.0 | 2.97 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0022123 | 0.0022123 | 0.0022123 | 0.0 | 0.02 Other | | 0.7322 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 495305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495305 -221.56901 -221.56901 22.144424 1.8405124 7.3244958 57.268264 -221.56901 0 495400 -221.56909 -221.56909 -4.1398461 -3.0504941 -3.4207253 -5.9483188 -221.56909 0 495500 -221.5691 -221.5691 0.30149625 0.47110978 0.046049806 0.38732918 -221.5691 0 495600 -221.5691 -221.5691 -0.57914711 -0.84630097 -0.28015444 -0.61098593 -221.5691 0 495700 -221.5691 -221.5691 -0.00016640699 0.014959197 0.037628479 -0.053086898 -221.5691 0 495800 -221.5691 -221.5691 -0.00011434895 -0.00084094507 0.0019736924 -0.0014757942 -221.5691 0 495900 -221.5691 -221.5691 -6.3361399e-06 7.5538494e-05 -0.00016709427 7.254736e-05 -221.5691 0 496000 -221.5691 -221.5691 -1.2388017e-06 -1.0531596e-06 -1.071836e-06 -1.5914095e-06 -221.5691 0 496019 -221.5691 -221.5691 -4.304315e-09 1.4133394e-10 -1.3312944e-08 2.5866513e-10 -221.5691 0 Loop time of 7.11552 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 = -221.569008268 -221.569095552 -221.569095552 Force two-norm initial, final = 0.130081 4.24681e-10 Force max component initial, final = 0.126614 9.23136e-11 Final line search alpha, max atom move = 1 9.23136e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4398 | 6.4398 | 6.4398 | 0.0 | 90.50 Neigh | 0.06972 | 0.06972 | 0.06972 | 0.0 | 0.98 Comm | 0.13809 | 0.13809 | 0.13809 | 0.0 | 1.94 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0015051 | 0.0015051 | 0.0015051 | 0.0 | 0.02 Other | | 0.4662 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 496019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496019 -221.57771 -221.57771 -2.3563509 25.34914 2.5809291 -34.999122 -221.57771 0 496100 -221.57775 -221.57775 0.036070349 0.035991582 0.022141113 0.050078352 -221.57775 0 496200 -221.57775 -221.57775 -0.050003401 -0.054117805 0.24177499 -0.33766739 -221.57775 0 496300 -221.57775 -221.57775 0.11507855 0.11684324 0.042484557 0.18590785 -221.57775 0 496400 -221.57775 -221.57775 0.0095115005 -0.044400222 0.046152308 0.026782415 -221.57775 0 496500 -221.57775 -221.57775 0.00018915875 0.00031957842 0.00028555115 -3.7653328e-05 -221.57775 0 496600 -221.57775 -221.57775 1.4311648e-08 3.4231826e-08 1.31174e-09 7.3913795e-09 -221.57775 0 496700 -221.57775 -221.57775 -3.8654095e-09 6.9329972e-09 -1.9351914e-08 8.2268887e-10 -221.57775 0 496739 -221.57775 -221.57775 -3.3630165e-09 -5.0711921e-09 -3.674354e-09 -1.3435033e-09 -221.57775 0 Loop time of 7.20923 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.577712365 -221.577750689 -221.577750689 Force two-norm initial, final = 0.097583 1.4566e-11 Force max component initial, final = 0.0773841 1.12121e-11 Final line search alpha, max atom move = 1 1.12121e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6147 | 6.6147 | 6.6147 | 0.0 | 91.75 Neigh | 0.096743 | 0.096743 | 0.096743 | 0.0 | 1.34 Comm | 0.12627 | 0.12627 | 0.12627 | 0.0 | 1.75 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.02 Other | | 0.3696 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 496739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496739 -221.60251 -221.60251 -19.742449 50.178294 -4.2998275 -105.10581 -221.60251 0 496800 -221.6028 -221.6028 -5.8757598 -6.6908447 -8.6367999 -2.2996347 -221.6028 0 496900 -221.60281 -221.60281 0.2168138 0.29709837 -0.50140341 0.85474643 -221.60281 0 497000 -221.60281 -221.60281 0.087819974 -0.11192342 0.4729122 -0.097528862 -221.60281 0 497100 -221.60281 -221.60281 0.083503984 -0.0098557358 -0.11013385 0.37050153 -221.60281 0 497200 -221.60281 -221.60281 -0.0042422105 -0.0050069571 -0.0062810333 -0.0014386411 -221.60281 0 497300 -221.60281 -221.60281 -0.0015759128 -0.0027374097 -0.0030569613 0.0010666326 -221.60281 0 497400 -221.60281 -221.60281 -1.4948283e-05 -1.0793724e-05 -3.9897347e-05 5.8462218e-06 -221.60281 0 497500 -221.60281 -221.60281 -1.2887267e-06 -2.6004327e-07 -1.9617184e-06 -1.6444183e-06 -221.60281 0 497600 -221.60281 -221.60281 -3.9893884e-09 -1.5185042e-08 7.8206345e-09 -4.6037577e-09 -221.60281 0 497639 -221.60281 -221.60281 1.164403e-09 1.6053215e-10 9.6387378e-10 2.3688031e-09 -221.60281 0 Loop time of 9.10847 on 1 procs for 900 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.602507451 -221.602806385 -221.602806385 Force two-norm initial, final = 0.263137 7.12224e-12 Force max component initial, final = 0.232389 5.23762e-12 Final line search alpha, max atom move = 1 5.23762e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8325 | 7.8325 | 7.8325 | 0.0 | 85.99 Neigh | 0.17288 | 0.17288 | 0.17288 | 0.0 | 1.90 Comm | 0.17939 | 0.17939 | 0.17939 | 0.0 | 1.97 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.05883 | 0.05883 | 0.05883 | 0.0 | 0.65 Other | | 0.8645 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 497639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497639 -221.64244 -221.64244 -28.689892 81.063046 -15.288407 -151.84432 -221.64244 0 497700 -221.6432 -221.6432 0.96728235 1.1623809 -2.1223943 3.8618605 -221.6432 0 497800 -221.64323 -221.64323 -0.70274007 1.5309426 -1.3420823 -2.2970805 -221.64323 0 497900 -221.64324 -221.64324 -0.28726177 0.11934845 -1.9269168 0.945783 -221.64324 0 498000 -221.64324 -221.64324 0.00064528938 0.029572274 -0.029053286 0.0014168802 -221.64324 0 498100 -221.64324 -221.64324 -0.00031558198 0.00035140568 0.0075309963 -0.0088291479 -221.64324 0 498106 -221.64324 -221.64324 -0.0020044455 -0.0033800372 -0.0012507383 -0.0013825611 -221.64324 0 Loop time of 4.89906 on 1 procs for 467 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.642441387 -221.643235839 -221.643235839 Force two-norm initial, final = 0.39122 8.62468e-06 Force max component initial, final = 0.335705 7.47114e-06 Final line search alpha, max atom move = 1 7.47114e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1419 | 4.1419 | 4.1419 | 0.0 | 84.55 Neigh | 0.28534 | 0.28534 | 0.28534 | 0.0 | 5.82 Comm | 0.15586 | 0.15586 | 0.15586 | 0.0 | 3.18 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.017242 | 0.017242 | 0.017242 | 0.0 | 0.35 Other | | 0.2985 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 70 Dangerous builds = 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 : 498106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498106 -221.69746 -221.69746 -57.904932 94.96957 -32.085039 -236.59933 -221.69746 0 498200 -221.69894 -221.69894 2.122354 1.2834831 4.1498232 0.93375561 -221.69894 0 498300 -221.69896 -221.69896 -0.5443557 -1.3325955 -0.23610543 -0.064366124 -221.69896 0 498400 -221.69896 -221.69896 -0.021330553 -0.23199289 0.207617 -0.039615775 -221.69896 0 498500 -221.69896 -221.69896 -0.11260368 -0.15867984 -0.011932579 -0.16719864 -221.69896 0 498600 -221.69896 -221.69896 -0.00079649355 -0.00051254441 -0.0011648611 -0.00071207511 -221.69896 0 498700 -221.69896 -221.69896 -3.2799715e-06 2.2439668e-06 -8.8098047e-06 -3.2740765e-06 -221.69896 0 498800 -221.69896 -221.69896 -3.450867e-08 -1.9311934e-07 5.6910065e-08 3.2683264e-08 -221.69896 0 498879 -221.69896 -221.69896 3.5876203e-08 6.8661037e-08 -7.4813224e-09 4.6448894e-08 -221.69896 0 Loop time of 8.04416 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.697459518 -221.698956234 -221.698956234 Force two-norm initial, final = 0.580136 1.86837e-10 Force max component initial, final = 0.523013 1.5173e-10 Final line search alpha, max atom move = 1 1.5173e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0106 | 7.0106 | 7.0106 | 0.0 | 87.15 Neigh | 0.31548 | 0.31548 | 0.31548 | 0.0 | 3.92 Comm | 0.19329 | 0.19329 | 0.19329 | 0.0 | 2.40 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.0016537 | 0.0016537 | 0.0016537 | 0.0 | 0.02 Other | | 0.5229 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 498879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498879 -221.76635 -221.76635 -71.661406 113.2966 -37.033172 -291.24764 -221.76635 0 498900 -221.76831 -221.76831 15.420162 0.68622483 25.032915 20.541346 -221.76831 0 499000 -221.76861 -221.76861 -1.0563841 0.36754962 0.56127307 -4.097975 -221.76861 0 499100 -221.76863 -221.76863 0.43224558 0.42267476 0.26592803 0.60813395 -221.76863 0 499200 -221.76863 -221.76863 0.10887012 0.034965757 -0.12193878 0.41358338 -221.76863 0 499300 -221.76863 -221.76863 0.14635455 0.039582453 0.1182308 0.28125039 -221.76863 0 499400 -221.76863 -221.76863 0.0020573423 -0.02630721 0.015833062 0.016646175 -221.76863 0 499480 -221.76863 -221.76863 3.727582e-05 3.7546437e-05 1.0991402e-05 6.3289621e-05 -221.76863 0 Loop time of 6.46582 on 1 procs for 601 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.766345636 -221.768633908 -221.768633908 Force two-norm initial, final = 0.710473 3.2858e-07 Force max component initial, final = 0.643695 1.39888e-07 Final line search alpha, max atom move = 1 1.39888e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3919 | 5.3919 | 5.3919 | 0.0 | 83.39 Neigh | 0.52829 | 0.52829 | 0.52829 | 0.0 | 8.17 Comm | 0.11119 | 0.11119 | 0.11119 | 0.0 | 1.72 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.00 Modify | 0.021595 | 0.021595 | 0.021595 | 0.0 | 0.33 Other | | 0.4126 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 499480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499480 -221.84611 -221.84611 -81.683574 116.91857 -29.540669 -332.42862 -221.84611 0 499500 -221.84874 -221.84874 -4.2011173 -6.4052086 -17.129505 10.931362 -221.84874 0 499600 -221.84914 -221.84914 5.9072404 0.24093494 8.046569 9.4342171 -221.84914 0 499700 -221.84915 -221.84915 1.0615572 -0.14470677 1.0688539 2.2605244 -221.84915 0 499800 -221.84915 -221.84915 0.28562593 0.52331284 0.46026063 -0.12669566 -221.84915 0 499900 -221.84915 -221.84915 0.0061760966 0.0059255248 0.0053436909 0.0072590742 -221.84915 0 500000 -221.84915 -221.84915 0.00053836825 0.0041091152 -0.00082036092 -0.0016736496 -221.84915 0 500047 -221.84915 -221.84915 2.9823092e-06 0.00013341597 -1.9923146e-05 -0.0001045459 -221.84915 0 Loop time of 6.13903 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.846114003 -221.84914731 -221.84914731 Force two-norm initial, final = 0.798945 3.95621e-07 Force max component initial, final = 0.734543 2.9467e-07 Final line search alpha, max atom move = 1 2.9467e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1247 | 5.1247 | 5.1247 | 0.0 | 83.48 Neigh | 0.57436 | 0.57436 | 0.57436 | 0.0 | 9.36 Comm | 0.089611 | 0.089611 | 0.089611 | 0.0 | 1.46 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.02 Other | | 0.3489 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 128 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500047 -221.93287 -221.93287 -87.253921 125.97123 -30.933117 -356.79987 -221.93287 0 500100 -221.93633 -221.93633 -2.5334434 7.6968316 -17.478229 2.1810671 -221.93633 0 500200 -221.93645 -221.93645 -2.2806086 -4.700713 -1.1960336 -0.94507912 -221.93645 0 500300 -221.93645 -221.93645 -0.2011172 0.31994027 -0.55352437 -0.3697675 -221.93645 0 500400 -221.93645 -221.93645 0.41280405 -0.75420003 2.2629915 -0.27037929 -221.93645 0 500500 -221.93645 -221.93645 0.072672533 0.09313094 -0.042127602 0.16701426 -221.93645 0 500600 -221.93645 -221.93645 0.032700772 0.0092207838 0.067001073 0.021880461 -221.93645 0 500700 -221.93645 -221.93645 0.00076064528 0.0017539599 0.00036029318 0.00016768276 -221.93645 0 500800 -221.93645 -221.93645 3.453389e-06 -5.5459703e-06 1.2952435e-05 2.9537021e-06 -221.93645 0 500900 -221.93645 -221.93645 -9.7922727e-10 8.619771e-09 2.2037813e-08 -3.3595266e-08 -221.93645 0 500936 -221.93645 -221.93645 -4.6697669e-09 -4.3806817e-09 -5.1904313e-09 -4.4381877e-09 -221.93645 0 Loop time of 9.22851 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.932870471 -221.936454067 -221.936454067 Force two-norm initial, final = 0.857916 1.79866e-11 Force max component initial, final = 0.788192 1.1464e-11 Final line search alpha, max atom move = 1 1.1464e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8964 | 7.8964 | 7.8964 | 0.0 | 85.57 Neigh | 0.44285 | 0.44285 | 0.44285 | 0.0 | 4.80 Comm | 0.27555 | 0.27555 | 0.27555 | 0.0 | 2.99 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0019083 | 0.0019083 | 0.0019083 | 0.0 | 0.02 Other | | 0.6114 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 500936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500936 -222.02195 -222.02195 -88.001678 127.56243 -30.137076 -361.43039 -222.02195 0 501000 -222.02562 -222.02562 0.58739323 57.338031 8.6144154 -64.190266 -222.02562 0 501100 -222.02572 -222.02572 -0.47850981 -0.54642191 -0.15553648 -0.73357105 -222.02572 0 501200 -222.02572 -222.02572 2.1985773 4.3801649 0.62024647 1.5953205 -222.02572 0 501300 -222.02572 -222.02572 -0.51486578 -0.2811299 -0.5091585 -0.75430894 -222.02572 0 501400 -222.02572 -222.02572 -0.00050869381 0.0035291798 0.0010453162 -0.0061005774 -222.02572 0 501500 -222.02572 -222.02572 -0.0076880661 -0.0079710953 -0.0074703419 -0.0076227611 -222.02572 0 501600 -222.02572 -222.02572 -2.5225323e-05 -2.484957e-05 -5.5902923e-05 5.0765252e-06 -222.02572 0 501700 -222.02572 -222.02572 2.9729147e-06 2.6080083e-06 3.2772569e-06 3.0334788e-06 -222.02572 0 501770 -222.02572 -222.02572 1.0048528e-10 4.3487662e-10 6.0602078e-10 -7.3944155e-10 -222.02572 0 Loop time of 8.64049 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.021948747 -222.025720082 -222.025720082 Force two-norm initial, final = 0.869029 3.71059e-12 Force max component initial, final = 0.798206 1.63325e-12 Final line search alpha, max atom move = 1 1.63325e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3904 | 7.3904 | 7.3904 | 0.0 | 85.53 Neigh | 0.22067 | 0.22067 | 0.22067 | 0.0 | 2.55 Comm | 0.21181 | 0.21181 | 0.21181 | 0.0 | 2.45 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.022141 | 0.022141 | 0.022141 | 0.0 | 0.26 Other | | 0.7951 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 90 Dangerous builds = 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 : 501770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501770 -222.10758 -222.10758 -69.53239 150.31114 -22.349317 -336.55899 -222.10758 0 501800 -222.11069 -222.11069 -14.891313 -9.6089864 4.267648 -39.332601 -222.11069 0 501900 -222.11095 -222.11095 -0.80457374 -1.880283 0.55204057 -1.0854788 -222.11095 0 502000 -222.11095 -222.11095 1.2630628 1.835662 1.5464289 0.40709744 -222.11095 0 502100 -222.11095 -222.11095 -0.56680899 -1.2651127 -1.1697195 0.73440524 -222.11095 0 502200 -222.11095 -222.11095 -0.024255309 0.12518437 -0.035050515 -0.16289978 -222.11095 0 502300 -222.11095 -222.11095 0.060947179 0.10134701 -0.13045015 0.21194469 -222.11095 0 502400 -222.11095 -222.11095 -0.011003752 -0.012777961 -0.13540074 0.11516745 -222.11095 0 502500 -222.11095 -222.11095 0.0033498572 -0.0013221971 0.0085306345 0.0028411343 -222.11095 0 502600 -222.11095 -222.11095 0.0036207535 -0.00085694249 0.0033793916 0.0083398114 -222.11095 0 502700 -222.11095 -222.11095 0.0012196454 0.0043558819 0.0013675074 -0.0020644532 -222.11095 0 502800 -222.11095 -222.11095 0.00045796822 0.0011215296 -0.00049519846 0.0007475735 -222.11095 0 502900 -222.11095 -222.11095 2.2058983e-06 1.3459776e-06 2.8194283e-06 2.4522891e-06 -222.11095 0 503000 -222.11095 -222.11095 -9.2129451e-08 -1.0571019e-07 -1.0307812e-07 -6.7600045e-08 -222.11095 0 503006 -222.11095 -222.11095 -2.6541674e-08 -3.8981369e-08 -4.4085792e-08 3.4421399e-09 -222.11095 0 Loop time of 12.6656 on 1 procs for 1236 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.107580827 -222.110953048 -222.110953048 Force two-norm initial, final = 0.833786 1.40666e-10 Force max component initial, final = 0.743082 9.73241e-11 Final line search alpha, max atom move = 1 9.73241e-11 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.245 | 11.245 | 11.245 | 0.0 | 88.78 Neigh | 0.29214 | 0.29214 | 0.29214 | 0.0 | 2.31 Comm | 0.28444 | 0.28444 | 0.28444 | 0.0 | 2.25 Output | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.00 Modify | 0.022954 | 0.022954 | 0.022954 | 0.0 | 0.18 Other | | 0.8208 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 503006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503006 -222.18251 -222.18251 -65.15843 115.01268 -18.015476 -292.47249 -222.18251 0 503100 -222.18509 -222.18509 0.83459679 1.8779951 3.9706872 -3.344892 -222.18509 0 503200 -222.18511 -222.18511 0.16911052 0.58807843 -0.3446402 0.26389334 -222.18511 0 503300 -222.18511 -222.18511 0.11614557 0.5871328 -0.328353 0.089656919 -222.18511 0 503400 -222.18511 -222.18511 -0.07580058 -0.032159651 -0.21787925 0.022637165 -222.18511 0 503500 -222.18511 -222.18511 0.0036525343 0.0011639881 0.013998862 -0.0042052476 -222.18511 0 503587 -222.18511 -222.18511 0.0082003592 0.0007645301 0.0062282045 0.017608343 -222.18511 0 Loop time of 6.18478 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 = -222.182512123 -222.185109529 -222.185109529 Force two-norm initial, final = 0.711653 4.22851e-05 Force max component initial, final = 0.645598 3.88743e-05 Final line search alpha, max atom move = 1 3.88743e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0855 | 5.0855 | 5.0855 | 0.0 | 82.23 Neigh | 0.40286 | 0.40286 | 0.40286 | 0.0 | 6.51 Comm | 0.16216 | 0.16216 | 0.16216 | 0.0 | 2.62 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.01754 | 0.01754 | 0.01754 | 0.0 | 0.28 Other | | 0.5166 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 108 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503587 -222.23849 -222.23849 -66.799471 51.116783 -10.369511 -241.14568 -222.23849 0 503600 -222.23976 -222.23976 1.4115094 16.19422 -7.4468627 -4.5128295 -222.23976 0 503700 -222.24013 -222.24013 1.6760845 -0.32407024 2.3603681 2.9919555 -222.24013 0 503800 -222.24013 -222.24013 -0.054760051 0.20714517 -0.42470024 0.053274915 -222.24013 0 503900 -222.24013 -222.24013 0.29801783 0.30669604 0.047748521 0.53960894 -222.24013 0 504000 -222.24013 -222.24013 0.019206344 -0.010339927 0.018037386 0.049921572 -222.24013 0 504100 -222.24013 -222.24013 0.026352142 0.053023452 0.032227042 -0.0061940669 -222.24013 0 504200 -222.24013 -222.24013 -0.0014134248 -0.00062537032 0.0016073556 -0.0052222598 -222.24013 0 504300 -222.24013 -222.24013 -0.0076716016 -0.0074359293 -0.0088376019 -0.0067412737 -222.24013 0 504336 -222.24013 -222.24013 -0.00014152307 0.0032349128 -0.008630293 0.004970811 -222.24013 0 Loop time of 7.80498 on 1 procs for 749 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.2384941 -222.240133129 -222.240133129 Force two-norm initial, final = 0.557608 2.42883e-05 Force max component initial, final = 0.532201 1.90443e-05 Final line search alpha, max atom move = 1 1.90443e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7405 | 6.7405 | 6.7405 | 0.0 | 86.36 Neigh | 0.28811 | 0.28811 | 0.28811 | 0.0 | 3.69 Comm | 0.13562 | 0.13562 | 0.13562 | 0.0 | 1.74 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.021927 | 0.021927 | 0.021927 | 0.0 | 0.28 Other | | 0.6186 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504336 -222.26936 -222.26936 -49.327586 -4.6593739 2.6218449 -145.94523 -222.26936 0 504400 -222.26994 -222.26994 0.88502628 0.91688134 1.1416452 0.59655232 -222.26994 0 504500 -222.26997 -222.26997 0.37936786 -0.63005878 3.2911298 -1.5229675 -222.26997 0 504600 -222.26997 -222.26997 -0.080560513 0.1310808 -0.5293867 0.15662436 -222.26997 0 504700 -222.26997 -222.26997 -0.14420328 -0.97711515 0.40893412 0.13557117 -222.26997 0 504800 -222.26997 -222.26997 -0.0084945591 0.12956416 -0.10800967 -0.047038163 -222.26997 0 504900 -222.26997 -222.26997 -0.00014010076 0.0010839334 -0.0012051501 -0.00029908561 -222.26997 0 505000 -222.26997 -222.26997 -2.9812154e-05 -6.8095509e-05 -5.6593433e-05 3.5252481e-05 -222.26997 0 505100 -222.26997 -222.26997 3.5176062e-08 7.8295712e-06 -7.5699833e-06 -1.5405979e-07 -222.26997 0 505200 -222.26997 -222.26997 -1.1668286e-09 -2.3997652e-09 -9.9361874e-10 -1.0710202e-10 -222.26997 0 505288 -222.26997 -222.26997 -5.9624297e-09 -4.4842178e-09 -2.8509024e-09 -1.0552169e-08 -222.26997 0 Loop time of 9.83858 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.269364746 -222.269972879 -222.269972879 Force two-norm initial, final = 0.330169 2.61369e-11 Force max component initial, final = 0.322039 2.3285e-11 Final line search alpha, max atom move = 1 2.3285e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.34 | 8.34 | 8.34 | 0.0 | 84.77 Neigh | 0.43958 | 0.43958 | 0.43958 | 0.0 | 4.47 Comm | 0.31431 | 0.31431 | 0.31431 | 0.0 | 3.19 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.002069 | 0.002069 | 0.002069 | 0.0 | 0.02 Other | | 0.7423 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 102 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505288 -222.27244 -222.27244 -2.6710056 -3.3270924 5.070382 -9.7563063 -222.27244 0 505300 -222.27248 -222.27248 -5.450332 -1.2899081 -5.9676714 -9.0934166 -222.27248 0 505400 -222.27249 -222.27249 0.70927167 1.0343157 -0.65427489 1.7477742 -222.27249 0 505500 -222.27249 -222.27249 0.081412813 -0.027336702 -0.083548866 0.35512401 -222.27249 0 505600 -222.27249 -222.27249 0.0016930732 -0.0025415452 0.0045232148 0.00309755 -222.27249 0 505700 -222.27249 -222.27249 9.6310195e-05 0.0007340146 0.00039237277 -0.00083745678 -222.27249 0 505800 -222.27249 -222.27249 -2.7564518e-09 -3.2517639e-08 -8.504922e-08 1.092975e-07 -222.27249 0 505900 -222.27249 -222.27249 -5.5454675e-09 -1.2659158e-08 5.7099494e-09 -9.687194e-09 -222.27249 0 505928 -222.27249 -222.27249 -8.9382441e-10 -6.8863979e-10 -1.1430295e-09 -8.4980398e-10 -222.27249 0 Loop time of 6.51765 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 = -222.272444803 -222.272491868 -222.272491868 Force two-norm initial, final = 0.0330063 4.68749e-12 Force max component initial, final = 0.0215253 2.52183e-12 Final line search alpha, max atom move = 1 2.52183e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6735 | 5.6735 | 5.6735 | 0.0 | 87.05 Neigh | 0.15837 | 0.15837 | 0.15837 | 0.0 | 2.43 Comm | 0.19358 | 0.19358 | 0.19358 | 0.0 | 2.97 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0013766 | 0.0013766 | 0.0013766 | 0.0 | 0.02 Other | | 0.4905 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 44 Dangerous builds = 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 : 505928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505928 -222.24655 -222.24655 32.071297 -53.724172 40.559428 109.37864 -222.24655 0 506000 -222.24692 -222.24692 -0.48868614 0.14940579 1.0365225 -2.6519867 -222.24692 0 506100 -222.24693 -222.24693 -0.84511967 -1.3641511 -0.65521701 -0.51599091 -222.24693 0 506200 -222.24693 -222.24693 -0.0012286712 0.085524723 0.057890549 -0.14710129 -222.24693 0 506300 -222.24693 -222.24693 0.0062250897 0.0061696667 0.0069055632 0.0056000393 -222.24693 0 506400 -222.24693 -222.24693 -1.3773685e-05 -1.3809105e-05 -1.17941e-05 -1.5717851e-05 -222.24693 0 506428 -222.24693 -222.24693 -4.6030823e-07 2.1827115e-07 1.8822999e-07 -1.7874258e-06 -222.24693 0 Loop time of 5.18407 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.246550093 -222.246928858 -222.246928858 Force two-norm initial, final = 0.289524 4.16698e-09 Force max component initial, final = 0.24132 3.94341e-09 Final line search alpha, max atom move = 1 3.94341e-09 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4208 | 4.4208 | 4.4208 | 0.0 | 85.28 Neigh | 0.24225 | 0.24225 | 0.24225 | 0.0 | 4.67 Comm | 0.1201 | 0.1201 | 0.1201 | 0.0 | 2.32 Output | 0.020466 | 0.020466 | 0.020466 | 0.0 | 0.39 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.02 Other | | 0.3794 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 54 Dangerous builds = 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 : 506428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506428 -222.19536 -222.19536 43.851599 -120.51652 45.701909 206.36941 -222.19536 0 506500 -222.19661 -222.19661 2.1814556 4.3941087 -2.6579688 4.8082269 -222.19661 0 506600 -222.19664 -222.19664 -1.4643741 1.2682225 0.12342078 -5.7847655 -222.19664 0 506700 -222.19664 -222.19664 -0.053097871 -0.082368987 -0.18639053 0.1094659 -222.19664 0 506800 -222.19664 -222.19664 -0.12617863 -0.15218622 -0.072289405 -0.15406027 -222.19664 0 506900 -222.19664 -222.19664 -0.10129047 -0.13473491 -0.17010871 0.00097221054 -222.19664 0 507000 -222.19664 -222.19664 -0.059557882 -0.10500091 -0.063358895 -0.010313838 -222.19664 0 507100 -222.19664 -222.19664 -0.051260449 -0.053761866 -0.02064465 -0.079374831 -222.19664 0 507200 -222.19664 -222.19664 0.0024106846 0.0025996877 0.0023587039 0.0022736622 -222.19664 0 507300 -222.19664 -222.19664 -6.9493574e-05 -0.0015835179 0.00062027636 0.00075476085 -222.19664 0 507361 -222.19664 -222.19664 -1.1062248e-06 -1.7553367e-05 2.0695314e-05 -6.4606221e-06 -222.19664 0 Loop time of 9.55353 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.195355191 -222.196641678 -222.196641678 Force two-norm initial, final = 0.547949 9.16131e-08 Force max component initial, final = 0.455346 4.56643e-08 Final line search alpha, max atom move = 1 4.56643e-08 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1674 | 8.1674 | 8.1674 | 0.0 | 85.49 Neigh | 0.32323 | 0.32323 | 0.32323 | 0.0 | 3.38 Comm | 0.3251 | 0.3251 | 0.3251 | 0.0 | 3.40 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.022299 | 0.022299 | 0.022299 | 0.0 | 0.23 Other | | 0.7152 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 507361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507361 -222.12734 -222.12734 54.623086 -166.28209 50.797062 279.35429 -222.12734 0 507400 -222.12953 -222.12953 -2.3320454 -0.42652919 -5.8415928 -0.72801412 -222.12953 0 507500 -222.12967 -222.12967 -1.6889506 -1.651651 0.099082445 -3.5142832 -222.12967 0 507600 -222.12967 -222.12967 0.13632609 0.27667614 -0.15355031 0.28585243 -222.12967 0 507700 -222.12967 -222.12967 0.17755838 0.31517049 -0.11665799 0.33416263 -222.12967 0 507800 -222.12967 -222.12967 -0.10237824 -0.16023931 0.011620199 -0.15851561 -222.12967 0 507900 -222.12967 -222.12967 -0.026031301 -0.083044626 -0.092772866 0.09772359 -222.12967 0 508000 -222.12967 -222.12967 -0.028406729 -0.1364744 -0.024781445 0.076035659 -222.12967 0 508100 -222.12967 -222.12967 -0.011567626 -0.048678391 0.041627682 -0.027652169 -222.12967 0 508194 -222.12967 -222.12967 -0.0022684125 -0.013908359 0.00098777506 0.0061153463 -222.12967 0 Loop time of 8.64813 on 1 procs for 833 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.127341342 -222.129670844 -222.129670844 Force two-norm initial, final = 0.741063 3.38118e-05 Force max component initial, final = 0.616466 3.07065e-05 Final line search alpha, max atom move = 1 3.07065e-05 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4151 | 7.4151 | 7.4151 | 0.0 | 85.74 Neigh | 0.39818 | 0.39818 | 0.39818 | 0.0 | 4.60 Comm | 0.23658 | 0.23658 | 0.23658 | 0.0 | 2.74 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.00177 | 0.00177 | 0.00177 | 0.0 | 0.02 Other | | 0.5962 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 508194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508194 -222.04997 -222.04997 65.600891 -160.14411 47.012686 309.9341 -222.04997 0 508200 -222.05194 -222.05194 10.710872 0.67431039 8.8190002 22.639305 -222.05194 0 508300 -222.0528 -222.0528 -0.44513347 -1.0514601 0.7967419 -1.0806822 -222.0528 0 508400 -222.05281 -222.05281 0.60057226 1.332577 0.035989275 0.43315048 -222.05281 0 508500 -222.05281 -222.05281 0.97955986 -0.82707708 0.6830033 3.0827533 -222.05281 0 508600 -222.05282 -222.05282 0.13794743 -0.50689342 -0.1799469 1.1006826 -222.05282 0 508700 -222.05282 -222.05282 0.00077792546 0.00043106003 0.0041404101 -0.0022376937 -222.05282 0 508800 -222.05282 -222.05282 0.00021981053 0.0001103752 0.00044978476 9.9271653e-05 -222.05282 0 508900 -222.05282 -222.05282 -1.2256465e-05 -1.2687294e-05 -1.3999075e-05 -1.0083027e-05 -222.05282 0 509000 -222.05282 -222.05282 -2.6687798e-08 -2.0877277e-08 6.5892435e-08 -1.2507855e-07 -222.05282 0 509039 -222.05282 -222.05282 -3.0708268e-09 -5.2894758e-09 -2.8473411e-09 -1.0756635e-09 -222.05282 0 Loop time of 8.78132 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 = -222.049966147 -222.052816065 -222.052816065 Force two-norm initial, final = 0.795686 1.4701e-11 Force max component initial, final = 0.684072 1.168e-11 Final line search alpha, max atom move = 1 1.168e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5696 | 7.5696 | 7.5696 | 0.0 | 86.20 Neigh | 0.40709 | 0.40709 | 0.40709 | 0.0 | 4.64 Comm | 0.20866 | 0.20866 | 0.20866 | 0.0 | 2.38 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0018187 | 0.0018187 | 0.0018187 | 0.0 | 0.02 Other | | 0.5938 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 101 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 : 509039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509039 -221.96915 -221.96915 84.343497 -147.88292 51.499516 349.41389 -221.96915 0 509100 -221.97232 -221.97232 1.0614571 3.762343 -3.8833399 3.3053683 -221.97232 0 509200 -221.97243 -221.97243 -3.3694721 -17.155209 -3.6033172 10.650109 -221.97243 0 509300 -221.97243 -221.97243 -0.12191441 0.036831183 -0.18308584 -0.21948856 -221.97243 0 509400 -221.97243 -221.97243 0.069509105 0.062723247 0.078770413 0.067033654 -221.97243 0 509500 -221.97243 -221.97243 -0.029084691 -0.028078861 -0.042394642 -0.016780569 -221.97243 0 509582 -221.97243 -221.97243 -0.003130463 -0.0020137386 0.0014295987 -0.008807249 -221.97243 0 Loop time of 5.75289 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 = -221.969150331 -221.972434176 -221.972434176 Force two-norm initial, final = 0.864713 2.24053e-05 Force max component initial, final = 0.77135 1.944e-05 Final line search alpha, max atom move = 1 1.944e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8788 | 4.8788 | 4.8788 | 0.0 | 84.81 Neigh | 0.37678 | 0.37678 | 0.37678 | 0.0 | 6.55 Comm | 0.10303 | 0.10303 | 0.10303 | 0.0 | 1.79 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.02 Other | | 0.3929 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 509582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509582 -221.89154 -221.89154 82.585517 -141.27571 48.559905 340.47236 -221.89154 0 509600 -221.89421 -221.89421 -48.195135 -52.073582 -60.912036 -31.599786 -221.89421 0 509700 -221.89458 -221.89458 1.6652559 3.0746523 2.6485407 -0.72742516 -221.89458 0 509800 -221.89459 -221.89459 -0.96851866 -1.2775867 -0.2604732 -1.3674961 -221.89459 0 509900 -221.89459 -221.89459 0.12800986 0.11345064 -0.086126491 0.35670543 -221.89459 0 510000 -221.89459 -221.89459 0.035261531 0.014617354 0.038607363 0.052559875 -221.89459 0 510100 -221.89459 -221.89459 0.025306262 0.013503986 0.048286061 0.014128739 -221.89459 0 510200 -221.89459 -221.89459 0.020024748 0.022222412 0.01894274 0.018909092 -221.89459 0 510204 -221.89459 -221.89459 -0.0049295414 -0.0073496025 -0.0018152111 -0.0056238107 -221.89459 0 Loop time of 6.52352 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.891541409 -221.894594124 -221.894594124 Force two-norm initial, final = 0.83963 2.35732e-05 Force max component initial, final = 0.751787 1.62357e-05 Final line search alpha, max atom move = 1 1.62357e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4727 | 5.4727 | 5.4727 | 0.0 | 83.89 Neigh | 0.47617 | 0.47617 | 0.47617 | 0.0 | 7.30 Comm | 0.16288 | 0.16288 | 0.16288 | 0.0 | 2.50 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.02 Other | | 0.4102 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 95 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 : 510204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510204 -221.82152 -221.82152 75.506792 -126.57187 43.195212 309.89703 -221.82152 0 510300 -221.82398 -221.82398 -5.1008221 8.233258 -23.210619 -0.32510498 -221.82398 0 510400 -221.82401 -221.82401 0.021284535 0.82671977 -0.58032824 -0.18253792 -221.82401 0 510500 -221.82401 -221.82401 0.31131567 0.4850591 0.21208608 0.23680182 -221.82401 0 510600 -221.82401 -221.82401 0.0046348812 0.0070248616 0.041169164 -0.034289382 -221.82401 0 510700 -221.82401 -221.82401 -0.00023772149 -0.00029591258 -0.00040477572 -1.2476167e-05 -221.82401 0 510768 -221.82401 -221.82401 -8.9455918e-07 -9.7636277e-07 -7.5070521e-07 -9.5660957e-07 -221.82401 0 Loop time of 5.95424 on 1 procs for 564 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.821518777 -221.824010112 -221.824010112 Force two-norm initial, final = 0.762193 3.97841e-09 Force max component initial, final = 0.684436 2.15724e-09 Final line search alpha, max atom move = 1 2.15724e-09 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2266 | 5.2266 | 5.2266 | 0.0 | 87.78 Neigh | 0.32479 | 0.32479 | 0.32479 | 0.0 | 5.45 Comm | 0.083421 | 0.083421 | 0.083421 | 0.0 | 1.40 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.02 Other | | 0.318 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510768 -221.76229 -221.76229 64.512782 -105.89479 36.204177 263.22895 -221.76229 0 510800 -221.76391 -221.76391 -7.5951898 -10.101645 -8.8544674 -3.829457 -221.76391 0 510900 -221.76406 -221.76406 0.041869902 0.14033939 -0.28998016 0.27525048 -221.76406 0 511000 -221.76407 -221.76407 0.42248993 0.1581623 0.66409218 0.44521532 -221.76407 0 511100 -221.76407 -221.76407 -0.0043930026 0.16147709 -0.16875299 -0.0059031138 -221.76407 0 511200 -221.76407 -221.76407 0.0077747635 0.0091288683 0.015415899 -0.001220477 -221.76407 0 511300 -221.76407 -221.76407 0.0060624041 0.0056788252 0.025318065 -0.012809678 -221.76407 0 511400 -221.76407 -221.76407 0.00075348919 0.00072043698 -0.00091045341 0.002450484 -221.76407 0 511449 -221.76407 -221.76407 -0.00051148901 -0.0003046278 -0.0018562737 0.00062643449 -221.76407 0 Loop time of 7.07722 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.762285213 -221.764065794 -221.764065794 Force two-norm initial, final = 0.645907 1.04808e-05 Force max component initial, final = 0.581493 4.10114e-06 Final line search alpha, max atom move = 1 4.10114e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0411 | 6.0411 | 6.0411 | 0.0 | 85.36 Neigh | 0.27319 | 0.27319 | 0.27319 | 0.0 | 3.86 Comm | 0.14393 | 0.14393 | 0.14393 | 0.0 | 2.03 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.021781 | 0.021781 | 0.021781 | 0.0 | 0.31 Other | | 0.5969 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511449 -221.71598 -221.71598 50.816098 -81.150467 28.205071 205.39369 -221.71598 0 511500 -221.71701 -221.71701 -1.1307339 7.5551746 -8.1104652 -2.836911 -221.71701 0 511600 -221.71706 -221.71706 -0.0065062236 -1.2784432 -0.2916046 1.5505291 -221.71706 0 511700 -221.71706 -221.71706 -0.12606494 -0.43436902 0.25920008 -0.20302587 -221.71706 0 511800 -221.71706 -221.71706 0.024651406 0.025315793 0.028079011 0.020559413 -221.71706 0 511900 -221.71706 -221.71706 0.015948447 0.0054340618 0.021305613 0.021105668 -221.71706 0 512000 -221.71706 -221.71706 -0.00031310185 -0.00053404648 -0.00019997211 -0.00020528696 -221.71706 0 512049 -221.71706 -221.71706 1.5939315e-05 2.7220829e-05 1.9702029e-05 8.9508624e-07 -221.71706 0 Loop time of 6.19835 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.715977135 -221.717057727 -221.717057727 Force two-norm initial, final = 0.502773 7.78939e-08 Force max component initial, final = 0.453817 6.01598e-08 Final line search alpha, max atom move = 1 6.01598e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3827 | 5.3827 | 5.3827 | 0.0 | 86.84 Neigh | 0.18085 | 0.18085 | 0.18085 | 0.0 | 2.92 Comm | 0.14444 | 0.14444 | 0.14444 | 0.0 | 2.33 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.037889 | 0.037889 | 0.037889 | 0.0 | 0.61 Other | | 0.4523 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512049 -221.68403 -221.68403 49.036169 -39.086683 24.018792 162.1764 -221.68403 0 512100 -221.68459 -221.68459 -0.05319126 1.7093359 -1.5855171 -0.28339265 -221.68459 0 512200 -221.68461 -221.68461 1.8755669 1.2065792 3.6211449 0.79897674 -221.68461 0 512300 -221.68462 -221.68462 0.1286704 0.14429717 0.10499124 0.13672281 -221.68462 0 512400 -221.68462 -221.68462 -0.012017839 -0.011638567 -0.012183791 -0.01223116 -221.68462 0 512500 -221.68462 -221.68462 0.00013562772 0.00018231988 7.8851324e-05 0.00014571195 -221.68462 0 512600 -221.68462 -221.68462 2.1075061e-05 2.0024418e-05 2.0001109e-05 2.3199656e-05 -221.68462 0 512700 -221.68462 -221.68462 5.2435587e-08 4.0095416e-08 6.2842927e-08 5.4368418e-08 -221.68462 0 512720 -221.68462 -221.68462 3.1954728e-09 -1.3506469e-08 3.1930482e-09 1.9899839e-08 -221.68462 0 Loop time of 6.98398 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.684026705 -221.684616044 -221.684616044 Force two-norm initial, final = 0.379623 5.85184e-11 Force max component initial, final = 0.358384 4.39749e-11 Final line search alpha, max atom move = 1 4.39749e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9514 | 5.9514 | 5.9514 | 0.0 | 85.22 Neigh | 0.40803 | 0.40803 | 0.40803 | 0.0 | 5.84 Comm | 0.21361 | 0.21361 | 0.21361 | 0.0 | 3.06 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0014434 | 0.0014434 | 0.0014434 | 0.0 | 0.02 Other | | 0.4092 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 512720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512720 -221.66826 -221.66826 17.611964 -34.867686 2.396747 85.306832 -221.66826 0 512800 -221.66843 -221.66843 -1.7135068 -2.6512612 -0.11163969 -2.3776194 -221.66843 0 512900 -221.66844 -221.66844 -0.11307474 0.15537581 -0.35270177 -0.14189826 -221.66844 0 513000 -221.66844 -221.66844 0.046701565 -0.25607039 -0.062074455 0.45824954 -221.66844 0 513100 -221.66844 -221.66844 -0.013142276 -0.084192371 0.045907083 -0.0011415409 -221.66844 0 513200 -221.66844 -221.66844 -0.0015452084 0.10977742 0.038933073 -0.15334612 -221.66844 0 513300 -221.66844 -221.66844 -0.058781076 -0.03413205 -0.025455431 -0.11675575 -221.66844 0 513400 -221.66844 -221.66844 -0.053416267 -0.019073368 -0.020771548 -0.12040389 -221.66844 0 513500 -221.66844 -221.66844 0.00026230724 0.0016076284 0.00011725131 -0.00093795798 -221.66844 0 513600 -221.66844 -221.66844 5.1215416e-08 2.2011961e-07 -2.5301951e-08 -4.1171407e-08 -221.66844 0 513700 -221.66844 -221.66844 1.4085265e-08 1.8664154e-08 1.8104251e-08 5.4873903e-09 -221.66844 0 513787 -221.66844 -221.66844 2.5678734e-09 4.878421e-09 2.9602633e-09 -1.3506416e-10 -221.66844 0 Loop time of 10.6939 on 1 procs for 1067 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.668263773 -221.668440814 -221.668440814 Force two-norm initial, final = 0.207156 1.31767e-11 Force max component initial, final = 0.188541 1.07831e-11 Final line search alpha, max atom move = 1 1.07831e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5611 | 9.5611 | 9.5611 | 0.0 | 89.41 Neigh | 0.11422 | 0.11422 | 0.11422 | 0.0 | 1.07 Comm | 0.26195 | 0.26195 | 0.26195 | 0.0 | 2.45 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0022919 | 0.0022919 | 0.0022919 | 0.0 | 0.02 Other | | 0.7541 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 513787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513787 -221.66933 -221.66933 5.9031437 11.943025 5.7565933 0.0098128621 -221.66933 0 513800 -221.66934 -221.66934 0.57391538 2.0177644 0.13436626 -0.43038449 -221.66934 0 513900 -221.66934 -221.66934 0.0015563338 0.0018392842 0.13250575 -0.12967603 -221.66934 0 514000 -221.66934 -221.66934 -0.00891028 0.0021146166 -0.033316185 0.0044707288 -221.66934 0 514100 -221.66934 -221.66934 -8.5042924e-05 -0.00034032582 -0.00020831551 0.00029351256 -221.66934 0 514200 -221.66934 -221.66934 -5.2796435e-05 -5.2983311e-05 -5.3153471e-05 -5.2252524e-05 -221.66934 0 514216 -221.66934 -221.66934 1.2220993e-08 2.2945859e-08 2.3534528e-08 -9.8174075e-09 -221.66934 0 Loop time of 4.30419 on 1 procs for 429 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.66933219 -221.669339453 -221.669339453 Force two-norm initial, final = 0.0304783 8.22253e-11 Force max component initial, final = 0.0263974 5.20184e-11 Final line search alpha, max atom move = 1 5.20184e-11 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7208 | 3.7208 | 3.7208 | 0.0 | 86.45 Neigh | 0.06059 | 0.06059 | 0.06059 | 0.0 | 1.41 Comm | 0.11474 | 0.11474 | 0.11474 | 0.0 | 2.67 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.02 Other | | 0.4069 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 12 Dangerous builds = 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 : 514216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514216 -221.68633 -221.68633 -11.300723 38.933435 -3.9020728 -68.933531 -221.68633 0 514300 -221.68647 -221.68647 1.3122238 -0.76891095 2.7890754 1.916507 -221.68647 0 514400 -221.68647 -221.68647 -0.071852531 -0.035956837 -0.31298842 0.13338767 -221.68647 0 514500 -221.68647 -221.68647 0.55034869 0.39291903 0.39021028 0.86791676 -221.68647 0 514600 -221.68647 -221.68647 -0.2050923 0.36907993 -0.32037481 -0.66398202 -221.68647 0 514700 -221.68647 -221.68647 0.009087648 0.0083149561 0.01360435 0.0053436378 -221.68647 0 514800 -221.68647 -221.68647 0.00063985944 0.00046935282 -0.00047444568 0.0019246712 -221.68647 0 514900 -221.68647 -221.68647 -0.0006487968 -0.0010301127 -0.00045293093 -0.00046334682 -221.68647 0 515000 -221.68647 -221.68647 5.4611981e-07 2.6464436e-08 1.0180827e-06 5.938123e-07 -221.68647 0 515100 -221.68647 -221.68647 1.2605202e-08 2.6224339e-08 7.6470555e-08 -6.4879289e-08 -221.68647 0 515153 -221.68647 -221.68647 -7.557233e-09 -4.7216455e-09 -8.8849367e-09 -9.0651169e-09 -221.68647 0 Loop time of 9.43329 on 1 procs for 937 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.686331044 -221.686467617 -221.686467617 Force two-norm initial, final = 0.178855 3.04617e-11 Force max component initial, final = 0.152364 2.00373e-11 Final line search alpha, max atom move = 1 2.00373e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.303 | 8.303 | 8.303 | 0.0 | 88.02 Neigh | 0.1611 | 0.1611 | 0.1611 | 0.0 | 1.71 Comm | 0.25316 | 0.25316 | 0.25316 | 0.0 | 2.68 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.022343 | 0.022343 | 0.022343 | 0.0 | 0.24 Other | | 0.6933 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515153 -221.71838 -221.71838 -33.931419 54.036986 -18.510923 -137.32032 -221.71838 0 515200 -221.71886 -221.71886 1.1664107 -2.1905883 1.5096713 4.1801491 -221.71886 0 515300 -221.71888 -221.71888 -2.4393398 -2.1293226 -1.0274719 -4.1612249 -221.71888 0 515400 -221.71889 -221.71889 0.25665203 -0.24558051 0.28911877 0.72641784 -221.71889 0 515500 -221.71889 -221.71889 0.85487927 1.2782215 0.48667907 0.79973719 -221.71889 0 515600 -221.71889 -221.71889 0.025755768 0.039023493 -0.037160339 0.07540415 -221.71889 0 515700 -221.71889 -221.71889 -0.0026977951 -0.004107974 -0.0025290909 -0.0014563205 -221.71889 0 515800 -221.71889 -221.71889 -0.00041743672 -0.00047653565 -0.00037174203 -0.00040403248 -221.71889 0 515866 -221.71889 -221.71889 2.2605258e-06 -7.30781e-06 1.0729196e-05 3.360191e-06 -221.71889 0 Loop time of 7.42241 on 1 procs for 713 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.718381792 -221.718889879 -221.718889879 Force two-norm initial, final = 0.335976 3.24717e-08 Force max component initial, final = 0.303508 2.37122e-08 Final line search alpha, max atom move = 1 2.37122e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4458 | 6.4458 | 6.4458 | 0.0 | 86.84 Neigh | 0.31678 | 0.31678 | 0.31678 | 0.0 | 4.27 Comm | 0.14627 | 0.14627 | 0.14627 | 0.0 | 1.97 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0015516 | 0.0015516 | 0.0015516 | 0.0 | 0.02 Other | | 0.5117 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 515866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515866 -221.76443 -221.76443 -34.378756 98.056797 -25.846475 -175.34659 -221.76443 0 515900 -221.76532 -221.76532 -33.279528 -44.227185 -70.29006 14.678662 -221.76532 0 516000 -221.76545 -221.76545 0.94523429 -1.1906002 2.4059013 1.6204018 -221.76545 0 516100 -221.76545 -221.76545 0.60790008 0.49710743 0.47695142 0.84964139 -221.76545 0 516200 -221.76545 -221.76545 0.032023334 -0.0021568979 0.055429721 0.042797179 -221.76545 0 516300 -221.76545 -221.76545 0.022461289 0.050669803 -0.00017396815 0.016888034 -221.76545 0 516400 -221.76545 -221.76545 0.0001028698 0.00013088252 -0.00041247494 0.00059020182 -221.76545 0 516435 -221.76545 -221.76545 -3.1492329e-05 3.1563065e-05 -6.2290725e-06 -0.00011981098 -221.76545 0 Loop time of 6.00136 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.764430489 -221.765453657 -221.765453657 Force two-norm initial, final = 0.458016 3.82854e-07 Force max component initial, final = 0.387513 2.64793e-07 Final line search alpha, max atom move = 1 2.64793e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1416 | 5.1416 | 5.1416 | 0.0 | 85.67 Neigh | 0.32115 | 0.32115 | 0.32115 | 0.0 | 5.35 Comm | 0.087924 | 0.087924 | 0.087924 | 0.0 | 1.47 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0012712 | 0.0012712 | 0.0012712 | 0.0 | 0.02 Other | | 0.4492 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 88 Dangerous builds = 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 : 516435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516435 -221.82404 -221.82404 -61.699838 112.00062 -45.357558 -251.74257 -221.82404 0 516500 -221.82574 -221.82574 1.9657009 2.1239696 21.452308 -17.679175 -221.82574 0 516600 -221.82578 -221.82578 -0.86109781 -2.8956674 4.4882887 -4.1759147 -221.82578 0 516700 -221.82578 -221.82578 0.48365998 0.58103093 0.064332454 0.80561656 -221.82578 0 516800 -221.82578 -221.82578 0.026690341 0.11539478 0.037846004 -0.073169756 -221.82578 0 516900 -221.82578 -221.82578 -0.34511621 -0.33893112 -0.32314921 -0.37326831 -221.82578 0 517000 -221.82578 -221.82578 0.0074121862 0.0080831864 0.0031442428 0.011009129 -221.82578 0 517042 -221.82578 -221.82578 0.0037063674 0.007623474 0.0059463144 -0.0024506863 -221.82578 0 Loop time of 6.46236 on 1 procs for 607 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 = -221.824040728 -221.825783426 -221.825783426 Force two-norm initial, final = 0.629969 2.21272e-05 Force max component initial, final = 0.556262 1.68392e-05 Final line search alpha, max atom move = 1 1.68392e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3883 | 5.3883 | 5.3883 | 0.0 | 83.38 Neigh | 0.39853 | 0.39853 | 0.39853 | 0.0 | 6.17 Comm | 0.12687 | 0.12687 | 0.12687 | 0.0 | 1.96 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.021623 | 0.021623 | 0.021623 | 0.0 | 0.33 Other | | 0.5268 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 517042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517042 -221.89532 -221.89532 -72.871075 129.2543 -52.243592 -295.62393 -221.89532 0 517100 -221.89765 -221.89765 9.9753225 4.7272628 8.3433439 16.855361 -221.89765 0 517200 -221.89774 -221.89774 -0.07801061 0.1333171 -0.47202865 0.10467972 -221.89774 0 517300 -221.89775 -221.89775 -1.3186507 -1.9523643 -1.7665941 -0.23699353 -221.89775 0 517400 -221.89775 -221.89775 -0.15899124 -0.038716474 -0.18114695 -0.25711031 -221.89775 0 517500 -221.89775 -221.89775 -0.010969326 0.033978064 -0.015480481 -0.05140556 -221.89775 0 517600 -221.89775 -221.89775 -0.0081744525 -0.010827359 0.026476327 -0.040172326 -221.89775 0 517700 -221.89775 -221.89775 -0.0065362854 0.0082947343 -0.0061620526 -0.021741538 -221.89775 0 517768 -221.89775 -221.89775 -0.023445293 -0.016258017 -0.01687123 -0.037206633 -221.89775 0 Loop time of 7.51536 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.895316049 -221.897745648 -221.897745648 Force two-norm initial, final = 0.737321 9.73004e-05 Force max component initial, final = 0.653098 8.2205e-05 Final line search alpha, max atom move = 1 8.2205e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4918 | 6.4918 | 6.4918 | 0.0 | 86.38 Neigh | 0.28935 | 0.28935 | 0.28935 | 0.0 | 3.85 Comm | 0.16647 | 0.16647 | 0.16647 | 0.0 | 2.22 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.02 Other | | 0.5659 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517768 -221.97421 -221.97421 -79.423471 130.06507 -45.683833 -322.65165 -221.97421 0 517800 -221.97695 -221.97695 0.92935645 -0.88698182 9.5854517 -5.9104006 -221.97695 0 517900 -221.97714 -221.97714 -1.1067284 -0.39477305 -1.1716407 -1.7537713 -221.97714 0 518000 -221.97715 -221.97715 -0.25919669 -0.31807303 -0.41204213 -0.047474896 -221.97715 0 518100 -221.97715 -221.97715 -0.22776061 -0.38041835 -0.25979449 -0.043068986 -221.97715 0 518200 -221.97715 -221.97715 -0.0082912454 -0.024312523 -0.0029899356 0.002428723 -221.97715 0 518300 -221.97715 -221.97715 -0.0088449127 -0.022398906 0.013264557 -0.017400389 -221.97715 0 518400 -221.97715 -221.97715 -3.7783631e-05 4.4521567e-05 -0.00013585366 -2.2018797e-05 -221.97715 0 518424 -221.97715 -221.97715 -0.0001557561 -0.00056084346 0.00054453806 -0.00045096289 -221.97715 0 Loop time of 6.93847 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.974209396 -221.977154149 -221.977154149 Force two-norm initial, final = 0.792105 2.02961e-06 Force max component initial, final = 0.712649 1.23819e-06 Final line search alpha, max atom move = 1 1.23819e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8672 | 5.8672 | 5.8672 | 0.0 | 84.56 Neigh | 0.48107 | 0.48107 | 0.48107 | 0.0 | 6.93 Comm | 0.14497 | 0.14497 | 0.14497 | 0.0 | 2.09 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.02 Other | | 0.4436 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518424 -222.05554 -222.05554 -80.406797 135.78601 -48.185664 -328.82074 -222.05554 0 518500 -222.05865 -222.05865 -3.7147786 -5.1801124 -6.427865 0.46364165 -222.05865 0 518600 -222.05868 -222.05868 -1.4363523 -1.6889429 -1.237279 -1.3828351 -222.05868 0 518700 -222.05868 -222.05868 -0.052522908 0.051367679 -0.056427788 -0.15250862 -222.05868 0 518800 -222.05868 -222.05868 -0.019082799 -0.0097431027 -0.022925078 -0.024580215 -222.05868 0 518900 -222.05868 -222.05868 -0.00025794803 -0.00067456612 0.00014588329 -0.00024516125 -222.05868 0 519000 -222.05868 -222.05868 -1.5908065e-05 -1.6230777e-05 -4.8773575e-06 -2.6616061e-05 -222.05868 0 519100 -222.05868 -222.05868 -6.8442005e-07 -1.6925117e-06 -1.592116e-06 1.2313675e-06 -222.05868 0 519200 -222.05868 -222.05868 -7.3358604e-09 1.4775645e-08 -2.8175224e-08 -8.6080019e-09 -222.05868 0 519233 -222.05868 -222.05868 -3.7342406e-09 -2.6201235e-09 -9.0719352e-10 -7.6754046e-09 -222.05868 0 Loop time of 8.30445 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.055544741 -222.058682451 -222.058682451 Force two-norm initial, final = 0.810527 2.58695e-11 Force max component initial, final = 0.7261 1.69509e-11 Final line search alpha, max atom move = 1 1.69509e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1261 | 7.1261 | 7.1261 | 0.0 | 85.81 Neigh | 0.28283 | 0.28283 | 0.28283 | 0.0 | 3.41 Comm | 0.15307 | 0.15307 | 0.15307 | 0.0 | 1.84 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0018096 | 0.0018096 | 0.0018096 | 0.0 | 0.02 Other | | 0.7404 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 519233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519233 -222.13325 -222.13325 -75.471646 132.66211 -47.923757 -311.15329 -222.13325 0 519300 -222.13606 -222.13606 -2.205514 4.1727625 0.59316015 -11.382465 -222.13606 0 519400 -222.13612 -222.13612 -0.61520022 -0.78329539 -0.20358736 -0.8587179 -222.13612 0 519500 -222.13613 -222.13613 -0.015138862 -0.69129455 0.21354156 0.4323364 -222.13613 0 519600 -222.13613 -222.13613 -0.59710856 -0.33155394 -0.91386998 -0.54590176 -222.13613 0 519700 -222.13613 -222.13613 -0.00046749636 0.0024305596 -0.0015339123 -0.0022991364 -222.13613 0 519727 -222.13613 -222.13613 0.0087059248 -0.0045785213 0.011856122 0.018840173 -222.13613 0 Loop time of 5.42613 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 = -222.133247981 -222.136129258 -222.136129258 Force two-norm initial, final = 0.771334 5.03859e-05 Force max component initial, final = 0.686924 4.15985e-05 Final line search alpha, max atom move = 1 4.15985e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3517 | 4.3517 | 4.3517 | 0.0 | 80.20 Neigh | 0.45167 | 0.45167 | 0.45167 | 0.0 | 8.32 Comm | 0.38407 | 0.38407 | 0.38407 | 0.0 | 7.08 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.02 Other | | 0.2374 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 128 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 : 519727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519727 -222.20041 -222.20041 -50.505808 149.66384 -40.373056 -260.80821 -222.20041 0 519800 -222.20248 -222.20248 5.5064462 6.4402823 5.450187 4.6288692 -222.20248 0 519900 -222.20251 -222.20251 0.24355046 0.48174879 0.42904643 -0.18014384 -222.20251 0 520000 -222.20251 -222.20251 0.32319901 0.18202724 0.27523104 0.51233874 -222.20251 0 520100 -222.20251 -222.20251 -0.0039722797 0.0071129027 -0.011825311 -0.007204431 -222.20251 0 520200 -222.20251 -222.20251 -0.0035669062 -0.0031734764 -0.0038623924 -0.0036648497 -222.20251 0 520300 -222.20251 -222.20251 -0.00021204197 -0.0014321665 0.0011974362 -0.00040139571 -222.20251 0 520376 -222.20251 -222.20251 -6.4214233e-05 -6.1011353e-05 -6.6809539e-06 -0.00012495039 -222.20251 0 Loop time of 6.61451 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.200414925 -222.202511454 -222.202511454 Force two-norm initial, final = 0.68359 3.08039e-07 Force max component initial, final = 0.575653 2.75834e-07 Final line search alpha, max atom move = 1 2.75834e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7633 | 5.7633 | 5.7633 | 0.0 | 87.13 Neigh | 0.20822 | 0.20822 | 0.20822 | 0.0 | 3.15 Comm | 0.16598 | 0.16598 | 0.16598 | 0.0 | 2.51 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.02 Other | | 0.4754 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 520376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520376 -222.24921 -222.24921 -59.836435 71.612187 -37.518239 -213.60325 -222.24921 0 520400 -222.25033 -222.25033 -5.603318 -12.39171 9.8628458 -14.28109 -222.25033 0 520500 -222.25048 -222.25048 2.5608372 1.1302167 4.3427173 2.2095775 -222.25048 0 520600 -222.2505 -222.2505 -0.13164682 -0.49107324 -0.041136199 0.137269 -222.2505 0 520700 -222.2505 -222.2505 -0.0083455167 -0.098079975 0.026073846 0.046969579 -222.2505 0 520800 -222.2505 -222.2505 0.0078798485 -0.046299767 -0.043241903 0.11318122 -222.2505 0 520900 -222.2505 -222.2505 2.7371621e-05 3.1740567e-06 0.00024991796 -0.00017097715 -222.2505 0 520914 -222.2505 -222.2505 0.0012028225 0.0015472016 0.00060784778 0.0014534181 -222.2505 0 Loop time of 5.79232 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.249208766 -222.250496748 -222.250496748 Force two-norm initial, final = 0.515041 4.95107e-06 Force max component initial, final = 0.471394 3.41333e-06 Final line search alpha, max atom move = 1 3.41333e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6713 | 4.6713 | 4.6713 | 0.0 | 80.65 Neigh | 0.50234 | 0.50234 | 0.50234 | 0.0 | 8.67 Comm | 0.16954 | 0.16954 | 0.16954 | 0.0 | 2.93 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.021573 | 0.021573 | 0.021573 | 0.0 | 0.37 Other | | 0.4273 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 520914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520914 -222.27319 -222.27319 -42.585821 29.810504 -38.115464 -119.4525 -222.27319 0 521000 -222.27359 -222.27359 -1.392281 1.3375037 2.6691378 -8.1834846 -222.27359 0 521100 -222.2736 -222.2736 0.13917358 0.28593445 1.1892555 -1.0576692 -222.2736 0 521200 -222.2736 -222.2736 0.54019929 -0.16868805 0.1382978 1.6509881 -222.2736 0 521300 -222.27361 -222.27361 -0.05264897 -0.048517321 -0.15261409 0.043184502 -222.27361 0 521400 -222.27361 -222.27361 -0.1288626 -0.0077076194 -0.30310017 -0.075780001 -222.27361 0 521500 -222.27361 -222.27361 -0.010353353 -0.032573091 0.019457524 -0.017944493 -222.27361 0 521600 -222.27361 -222.27361 -0.018068845 -0.014430099 -0.022287147 -0.017489288 -222.27361 0 521641 -222.27361 -222.27361 -0.0015206081 -0.0086443062 -0.0019199466 0.0060024285 -222.27361 0 Loop time of 7.39995 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.273187438 -222.273605732 -222.273605732 Force two-norm initial, final = 0.290322 3.36026e-05 Force max component initial, final = 0.263574 1.907e-05 Final line search alpha, max atom move = 1 1.907e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4949 | 6.4949 | 6.4949 | 0.0 | 87.77 Neigh | 0.24922 | 0.24922 | 0.24922 | 0.0 | 3.37 Comm | 0.16929 | 0.16929 | 0.16929 | 0.0 | 2.29 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0015657 | 0.0015657 | 0.0015657 | 0.0 | 0.02 Other | | 0.4846 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 521641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521641 -222.26945 -222.26945 4.1053431 -0.842233 -3.0836032 16.241866 -222.26945 0 521700 -222.2695 -222.2695 -0.14601369 0.28964221 0.08231883 -0.81000212 -222.2695 0 521800 -222.2695 -222.2695 0.09716843 0.18309418 0.44970664 -0.34129553 -222.2695 0 521900 -222.2695 -222.2695 0.0097802913 -0.0070711797 -0.0095288976 0.045940951 -222.2695 0 522000 -222.2695 -222.2695 -0.27321452 -0.070075568 -0.47742609 -0.27214191 -222.2695 0 522100 -222.2695 -222.2695 -0.00057289987 -0.00082852252 -0.00061812135 -0.00027205573 -222.2695 0 522200 -222.2695 -222.2695 -8.7033481e-06 -0.0001019406 -5.434347e-05 0.00013017403 -222.2695 0 522300 -222.2695 -222.2695 -5.0565802e-08 -8.1959614e-08 -1.1974954e-07 5.0011746e-08 -222.2695 0 522400 -222.2695 -222.2695 -3.4094106e-08 -4.0218625e-08 -3.5907129e-08 -2.6156565e-08 -222.2695 0 522461 -222.2695 -222.2695 -9.2436189e-10 -1.3405807e-09 5.250369e-10 -1.9575419e-09 -222.2695 0 Loop time of 8.17611 on 1 procs for 820 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.269449908 -222.269501401 -222.269501401 Force two-norm initial, final = 0.0427321 6.12885e-12 Force max component initial, final = 0.0358341 4.31885e-12 Final line search alpha, max atom move = 1 4.31885e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2057 | 7.2057 | 7.2057 | 0.0 | 88.13 Neigh | 0.10896 | 0.10896 | 0.10896 | 0.0 | 1.33 Comm | 0.20737 | 0.20737 | 0.20737 | 0.0 | 2.54 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.02 Other | | 0.6519 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 18 Dangerous builds = 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 : 522461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522461 -222.23705 -222.23705 52.327454 -10.675219 10.846149 156.81143 -222.23705 0 522500 -222.23768 -222.23768 -3.2296189 -2.7621952 -7.3127936 0.3861321 -222.23768 0 522600 -222.23772 -222.23772 -1.1515041 0.32553123 -3.7668116 -0.013231809 -222.23772 0 522700 -222.23772 -222.23772 1.3413833 0.73364476 0.93534243 2.3551627 -222.23772 0 522800 -222.23772 -222.23772 -0.44209248 -0.1886306 0.28433454 -1.4219814 -222.23772 0 522900 -222.23773 -222.23773 -0.047804156 -0.04131524 -0.10094709 -0.001150142 -222.23773 0 523000 -222.23773 -222.23773 0.071937438 0.041150636 0.11576938 0.058892295 -222.23773 0 523100 -222.23773 -222.23773 -0.0039232412 -0.0030137533 0.0085178294 -0.0172738 -222.23773 0 523200 -222.23773 -222.23773 0.0017915627 0.00041809507 0.0030186125 0.0019379806 -222.23773 0 523267 -222.23773 -222.23773 -1.914029e-07 -1.7016467e-07 -9.2185816e-07 5.1781411e-07 -222.23773 0 Loop time of 8.20011 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 = -222.237052877 -222.237725973 -222.237725973 Force two-norm initial, final = 0.356038 2.74778e-08 Force max component initial, final = 0.345973 6.1538e-09 Final line search alpha, max atom move = 1 6.1538e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2615 | 7.2615 | 7.2615 | 0.0 | 88.55 Neigh | 0.21556 | 0.21556 | 0.21556 | 0.0 | 2.63 Comm | 0.21351 | 0.21351 | 0.21351 | 0.0 | 2.60 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.022107 | 0.022107 | 0.022107 | 0.0 | 0.27 Other | | 0.4872 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 58 Dangerous builds = 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 : 523267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523267 -222.17903 -222.17903 71.716864 -67.529898 23.749579 258.93091 -222.17903 0 523300 -222.18066 -222.18066 -10.776328 -12.2251 -39.441844 19.33796 -222.18066 0 523400 -222.18081 -222.18081 -0.36202228 -1.9339011 -4.7685014 5.6163356 -222.18081 0 523500 -222.18081 -222.18081 -0.044542416 -0.071472463 -0.018636034 -0.043518751 -222.18081 0 523600 -222.18081 -222.18081 -0.010119437 0.099076753 -0.063031347 -0.066403718 -222.18081 0 523700 -222.18081 -222.18081 0.00021830187 -0.0010518399 0.00076540888 0.00094133664 -222.18081 0 523800 -222.18081 -222.18081 -1.250892e-09 1.3227881e-08 2.8769648e-08 -4.5750205e-08 -222.18081 0 523891 -222.18081 -222.18081 -1.268087e-08 -2.1051496e-08 -6.238885e-09 -1.0752228e-08 -222.18081 0 Loop time of 6.54193 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 = -222.179032145 -222.180810112 -222.180810112 Force two-norm initial, final = 0.606694 5.40701e-11 Force max component initial, final = 0.571354 4.64683e-11 Final line search alpha, max atom move = 1 4.64683e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5187 | 5.5187 | 5.5187 | 0.0 | 84.36 Neigh | 0.36892 | 0.36892 | 0.36892 | 0.0 | 5.64 Comm | 0.12269 | 0.12269 | 0.12269 | 0.0 | 1.88 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.0013592 | 0.0013592 | 0.0013592 | 0.0 | 0.02 Other | | 0.53 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523891 -222.10256 -222.10256 57.352421 -138.40351 15.549887 294.91089 -222.10256 0 523900 -222.10462 -222.10462 -71.417952 -122.73521 -0.64597961 -90.872663 -222.10462 0 524000 -222.10526 -222.10526 10.922264 0.55951166 24.140027 8.0672523 -222.10526 0 524100 -222.10527 -222.10527 0.92758653 1.720937 0.96104022 0.10078239 -222.10527 0 524200 -222.10527 -222.10527 0.014861862 0.01927132 -0.20415107 0.22946534 -222.10527 0 524300 -222.10527 -222.10527 0.014012409 0.066471189 0.0086321829 -0.033066146 -222.10527 0 524400 -222.10527 -222.10527 0.0099947466 -0.015683528 -0.001273024 0.046940791 -222.10527 0 524500 -222.10527 -222.10527 0.021920988 -0.026751642 0.039670846 0.05284376 -222.10527 0 524600 -222.10527 -222.10527 0.0012573766 -0.019445891 0.020241824 0.0029761969 -222.10527 0 524700 -222.10527 -222.10527 2.1527876e-05 1.2457997e-05 1.308594e-05 3.903969e-05 -222.10527 0 524800 -222.10527 -222.10527 1.0569483e-08 2.744674e-08 -8.0501858e-08 8.4763567e-08 -222.10527 0 524830 -222.10527 -222.10527 5.824449e-09 2.7114542e-08 8.5614191e-09 -1.8202614e-08 -222.10527 0 Loop time of 9.5582 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.102563699 -222.105268633 -222.105268633 Force two-norm initial, final = 0.738114 9.35607e-11 Force max component initial, final = 0.650867 5.98674e-11 Final line search alpha, max atom move = 1 5.98674e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3713 | 8.3713 | 8.3713 | 0.0 | 87.58 Neigh | 0.3024 | 0.3024 | 0.3024 | 0.0 | 3.16 Comm | 0.29332 | 0.29332 | 0.29332 | 0.0 | 3.07 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0020099 | 0.0020099 | 0.0020099 | 0.0 | 0.02 Other | | 0.5888 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 524830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524830 -222.01627 -222.01627 68.667664 -160.82553 22.42921 344.39931 -222.01627 0 524900 -222.01962 -222.01962 11.985332 4.0223906 21.265501 10.668103 -222.01962 0 525000 -222.01969 -222.01969 -0.1838907 -0.51388085 0.043107736 -0.080898977 -222.01969 0 525100 -222.01969 -222.01969 -0.023798789 -0.039335596 -0.05160611 0.019545338 -222.01969 0 525200 -222.01969 -222.01969 -0.012399694 -0.023036143 -0.033387381 0.019224442 -222.01969 0 525300 -222.01969 -222.01969 -0.010606991 -0.01421669 -0.0087083587 -0.0088959252 -222.01969 0 525400 -222.01969 -222.01969 -0.00077554939 -0.0017088608 -0.0010070749 0.00038928757 -222.01969 0 525452 -222.01969 -222.01969 -0.00011571376 -8.4269568e-05 -0.00016884976 -9.4021958e-05 -222.01969 0 Loop time of 6.52357 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.016267722 -222.01968792 -222.01968792 Force two-norm initial, final = 0.861319 4.7349e-07 Force max component initial, final = 0.760232 3.72755e-07 Final line search alpha, max atom move = 1 3.72755e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.486 | 5.486 | 5.486 | 0.0 | 84.10 Neigh | 0.33079 | 0.33079 | 0.33079 | 0.0 | 5.07 Comm | 0.15515 | 0.15515 | 0.15515 | 0.0 | 2.38 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0013556 | 0.0013556 | 0.0013556 | 0.0 | 0.02 Other | | 0.55 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525452 -221.97352 -221.97352 47.295814 2.4935927 -51.96085 191.3547 -221.97352 0 525500 -221.97448 -221.97448 2.2203488 -1.0641677 34.088369 -26.363155 -221.97448 0 525600 -221.97452 -221.97452 -0.076406712 -0.26594405 0.056538962 -0.019815042 -221.97452 0 525700 -221.97452 -221.97452 -0.2674569 -0.15515245 -0.2336182 -0.41360007 -221.97452 0 525800 -221.97452 -221.97452 -0.0047909877 0.0048042948 -0.017582203 -0.0015950553 -221.97452 0 525900 -221.97452 -221.97452 0.0054339468 -0.0027044957 0.014872572 0.0041337642 -221.97452 0 526000 -221.97452 -221.97452 2.3660238e-05 -0.00036661306 0.0001943445 0.00024324928 -221.97452 0 526100 -221.97452 -221.97452 6.466514e-08 -2.0051854e-07 -1.1084932e-06 1.5030071e-06 -221.97452 0 526136 -221.97452 -221.97452 3.4172561e-07 4.8001123e-07 4.498308e-07 9.5334793e-08 -221.97452 0 Loop time of 7.04037 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.973523813 -221.974516311 -221.974516311 Force two-norm initial, final = 0.449001 2.58611e-09 Force max component initial, final = 0.422481 1.05993e-09 Final line search alpha, max atom move = 1 1.05993e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1152 | 6.1152 | 6.1152 | 0.0 | 86.86 Neigh | 0.21431 | 0.21431 | 0.21431 | 0.0 | 3.04 Comm | 0.15202 | 0.15202 | 0.15202 | 0.0 | 2.16 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0014598 | 0.0014598 | 0.0014598 | 0.0 | 0.02 Other | | 0.5571 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 68 Dangerous builds = 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 : 526136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526136 -221.87595 -221.87595 86.74224 -150.04609 16.552037 393.72077 -221.87595 0 526200 -221.88006 -221.88006 -38.893394 -57.508161 -33.510636 -25.661384 -221.88006 0 526300 -221.88026 -221.88026 0.0096707544 -0.73384295 1.1910022 -0.42814701 -221.88026 0 526400 -221.88027 -221.88027 0.35244619 0.48153698 0.018305489 0.55749611 -221.88027 0 526500 -221.88027 -221.88027 0.50810507 0.75145967 0.57178762 0.20106792 -221.88027 0 526600 -221.88027 -221.88027 0.012551677 0.068561651 0.022989534 -0.053896154 -221.88027 0 526700 -221.88027 -221.88027 0.05938411 0.052281383 0.040055417 0.085815531 -221.88027 0 526800 -221.88027 -221.88027 0.050306325 0.052486345 -0.0024839561 0.10091659 -221.88027 0 526900 -221.88027 -221.88027 -0.085707974 -0.061883894 -0.090791776 -0.10444825 -221.88027 0 527000 -221.88027 -221.88027 -6.8673646e-05 -0.00066832243 2.4626569e-05 0.00043767492 -221.88027 0 527100 -221.88027 -221.88027 -3.6219989e-08 3.1382053e-07 -3.0201557e-07 -1.2046493e-07 -221.88027 0 527200 -221.88027 -221.88027 2.204031e-07 2.3606631e-07 3.3823271e-07 8.6910282e-08 -221.88027 0 527300 -221.88027 -221.88027 -6.5202978e-10 1.8085455e-11 -1.234299e-09 -7.3987578e-10 -221.88027 0 527356 -221.88027 -221.88027 -3.3798817e-09 -5.6662163e-09 1.1295387e-09 -5.6029675e-09 -221.88027 0 Loop time of 12.4956 on 1 procs for 1220 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.875949613 -221.880266153 -221.880266153 Force two-norm initial, final = 0.954737 1.93094e-11 Force max component initial, final = 0.86939 1.25182e-11 Final line search alpha, max atom move = 1 1.25182e-11 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.706 | 10.706 | 10.706 | 0.0 | 85.68 Neigh | 0.50882 | 0.50882 | 0.50882 | 0.0 | 4.07 Comm | 0.22366 | 0.22366 | 0.22366 | 0.0 | 1.79 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.022952 | 0.022952 | 0.022952 | 0.0 | 0.18 Other | | 1.034 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 115 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 : 527356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527356 -221.78668 -221.78668 82.730712 -148.05365 18.300114 377.94567 -221.78668 0 527400 -221.7904 -221.7904 -8.7578379 11.541881 -33.762204 -4.0531907 -221.7904 0 527500 -221.79052 -221.79052 -0.52545023 0.15013546 -1.9850848 0.25859864 -221.79052 0 527600 -221.79052 -221.79052 -0.22474011 -0.49953508 -0.26472775 0.090042514 -221.79052 0 527700 -221.79052 -221.79052 0.0060586844 0.003276021 0.009442643 0.0054573893 -221.79052 0 527799 -221.79052 -221.79052 3.3896048e-05 -0.00010757058 0.00016692142 4.233731e-05 -221.79052 0 Loop time of 4.90413 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 = -221.786677078 -221.790520724 -221.790520724 Force two-norm initial, final = 0.9198 2.23727e-06 Force max component initial, final = 0.834794 4.99565e-07 Final line search alpha, max atom move = 1 4.99565e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8632 | 3.8632 | 3.8632 | 0.0 | 78.78 Neigh | 0.41517 | 0.41517 | 0.41517 | 0.0 | 8.47 Comm | 0.19854 | 0.19854 | 0.19854 | 0.0 | 4.05 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.037499 | 0.037499 | 0.037499 | 0.0 | 0.76 Other | | 0.3896 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527799 -221.70589 -221.70589 88.245643 -122.87801 22.640744 364.9742 -221.70589 0 527800 -221.70611 -221.70611 -59.211382 -81.718827 -41.368351 -54.546967 -221.70611 0 527900 -221.70922 -221.70922 -10.619674 6.4765145 -20.105055 -18.230482 -221.70922 0 528000 -221.70923 -221.70923 -0.086429287 0.17495468 0.11011527 -0.54435782 -221.70923 0 528100 -221.70923 -221.70923 -0.029711986 -0.33800271 0.17131508 0.07755167 -221.70923 0 528200 -221.70924 -221.70924 -0.3386685 -0.32587077 -0.11237651 -0.57775822 -221.70924 0 528300 -221.70924 -221.70924 -0.0053334399 0.0084410206 -0.032921543 0.0084802023 -221.70924 0 528400 -221.70924 -221.70924 -0.0028318543 -0.0092530784 -0.015717209 0.016474724 -221.70924 0 528500 -221.70924 -221.70924 -0.0021097977 0.0062883102 -0.0056178601 -0.0069998431 -221.70924 0 528525 -221.70924 -221.70924 -0.00017442462 -0.0009614895 -0.00078854823 0.0012267639 -221.70924 0 Loop time of 7.46234 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.705892712 -221.709235101 -221.709235101 Force two-norm initial, final = 0.872133 4.60916e-06 Force max component initial, final = 0.806343 2.71006e-06 Final line search alpha, max atom move = 1 2.71006e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4863 | 6.4863 | 6.4863 | 0.0 | 86.92 Neigh | 0.22024 | 0.22024 | 0.22024 | 0.0 | 2.95 Comm | 0.17405 | 0.17405 | 0.17405 | 0.0 | 2.33 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.038781 | 0.038781 | 0.038781 | 0.0 | 0.52 Other | | 0.5427 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 528525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528525 -221.63695 -221.63695 76.247134 -106.17137 20.604264 314.30851 -221.63695 0 528600 -221.63936 -221.63936 -0.91381169 0.33177799 1.1981368 -4.2713499 -221.63936 0 528700 -221.63941 -221.63941 1.8586 1.1840997 1.6485087 2.7431916 -221.63941 0 528800 -221.63941 -221.63941 -0.22724456 0.81146697 -0.22330529 -1.2698954 -221.63941 0 528900 -221.63941 -221.63941 0.11170477 0.10122441 0.099467874 0.13442204 -221.63941 0 529000 -221.63941 -221.63941 -0.029680327 -0.027275997 -0.072874445 0.011109461 -221.63941 0 529100 -221.63941 -221.63941 -0.03386223 -0.046448945 -0.036261218 -0.018876528 -221.63941 0 529148 -221.63941 -221.63941 -0.012490505 -0.011891562 -0.017474541 -0.0081054127 -221.63941 0 Loop time of 6.44671 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.636954687 -221.639409425 -221.639409425 Force two-norm initial, final = 0.751354 6.87021e-05 Force max component initial, final = 0.69459 3.86234e-05 Final line search alpha, max atom move = 1 3.86234e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4153 | 5.4153 | 5.4153 | 0.0 | 84.00 Neigh | 0.25779 | 0.25779 | 0.25779 | 0.0 | 4.00 Comm | 0.20678 | 0.20678 | 0.20678 | 0.0 | 3.21 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 0.02 Other | | 0.5653 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 72 Dangerous builds = 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 : 529148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529148 -221.58152 -221.58152 61.725545 -85.087237 17.376046 252.88783 -221.58152 0 529200 -221.58304 -221.58304 -18.821404 -15.065624 -25.899772 -15.498816 -221.58304 0 529300 -221.5831 -221.5831 -0.50868483 -0.42906788 -1.2925243 0.19553769 -221.5831 0 529400 -221.5831 -221.5831 0.081933653 -0.051508365 -0.13105716 0.42836649 -221.5831 0 529500 -221.5831 -221.5831 0.063410123 0.23422963 -0.034862337 -0.0091369224 -221.5831 0 529600 -221.5831 -221.5831 0.024828991 0.024223322 0.019943052 0.030320598 -221.5831 0 529700 -221.5831 -221.5831 0.0014002835 0.001055147 0.0023030609 0.00084264264 -221.5831 0 529772 -221.5831 -221.5831 0.00027406177 0.00043086469 0.00022740877 0.00016391185 -221.5831 0 Loop time of 6.59627 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 = -221.581518032 -221.583099397 -221.583099397 Force two-norm initial, final = 0.604351 1.2924e-06 Force max component initial, final = 0.558987 9.52672e-07 Final line search alpha, max atom move = 1 9.52672e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5101 | 5.5101 | 5.5101 | 0.0 | 83.53 Neigh | 0.39723 | 0.39723 | 0.39723 | 0.0 | 6.02 Comm | 0.14704 | 0.14704 | 0.14704 | 0.0 | 2.23 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0013046 | 0.0013046 | 0.0013046 | 0.0 | 0.02 Other | | 0.5404 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 105 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529772 -221.54076 -221.54076 45.642755 -61.112436 13.441058 184.59964 -221.54076 0 529800 -221.54153 -221.54153 25.67429 34.289395 50.992095 -8.2586192 -221.54153 0 529900 -221.5416 -221.5416 0.23527557 -1.1393859 0.95643315 0.8887795 -221.5416 0 530000 -221.5416 -221.5416 0.57044738 1.1876897 -0.020084985 0.54373739 -221.5416 0 530100 -221.5416 -221.5416 0.72222763 1.3419815 -0.055406823 0.88010817 -221.5416 0 530200 -221.54161 -221.54161 0.004105488 -0.0032055814 -0.027602018 0.043124063 -221.54161 0 530300 -221.54161 -221.54161 -0.051091939 -0.049100732 -0.049218971 -0.054956115 -221.54161 0 530400 -221.54161 -221.54161 -0.029200997 -0.012651033 -0.023961448 -0.050990509 -221.54161 0 530467 -221.54161 -221.54161 0.00047582561 0.00055914217 0.0015009739 -0.00063263927 -221.54161 0 Loop time of 7.09055 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.540761858 -221.541606106 -221.541606106 Force two-norm initial, final = 0.440563 4.94129e-06 Force max component initial, final = 0.408121 3.31876e-06 Final line search alpha, max atom move = 1 3.31876e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3244 | 6.3244 | 6.3244 | 0.0 | 89.19 Neigh | 0.2144 | 0.2144 | 0.2144 | 0.0 | 3.02 Comm | 0.17176 | 0.17176 | 0.17176 | 0.0 | 2.42 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.021701 | 0.021701 | 0.021701 | 0.0 | 0.31 Other | | 0.358 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 62 Dangerous builds = 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 : 530467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530467 -221.51641 -221.51641 27.317965 -46.07984 0.78778504 127.24595 -221.51641 0 530500 -221.51672 -221.51672 -0.52485613 -2.0835826 4.9307405 -4.4217262 -221.51672 0 530600 -221.51675 -221.51675 -1.4613932 -2.239515 -1.8865171 -0.25814759 -221.51675 0 530700 -221.51675 -221.51675 -0.37593856 -0.56470461 -0.54800663 -0.015104442 -221.51675 0 530800 -221.51675 -221.51675 -0.16660296 0.081425373 -0.26026765 -0.32096661 -221.51675 0 530900 -221.51675 -221.51675 0.00060415084 0.0059925174 -0.0053883669 0.0012083021 -221.51675 0 531000 -221.51675 -221.51675 9.3598466e-06 0.00022775534 -4.3887616e-05 -0.00015578818 -221.51675 0 531028 -221.51675 -221.51675 8.7185454e-06 2.9913665e-06 4.3034686e-06 1.8860801e-05 -221.51675 0 Loop time of 5.70337 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.516409051 -221.516751553 -221.516751553 Force two-norm initial, final = 0.304266 7.83922e-08 Force max component initial, final = 0.281361 4.17027e-08 Final line search alpha, max atom move = 1 4.17027e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.073 | 5.073 | 5.073 | 0.0 | 88.95 Neigh | 0.12993 | 0.12993 | 0.12993 | 0.0 | 2.28 Comm | 0.11716 | 0.11716 | 0.11716 | 0.0 | 2.05 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.02 Other | | 0.382 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531028 -221.50895 -221.50895 22.201345 2.7385275 6.3683203 57.497187 -221.50895 0 531100 -221.50904 -221.50904 -0.3353715 -0.085743616 -0.41300205 -0.50736883 -221.50904 0 531200 -221.50904 -221.50904 0.56074362 1.9478305 -0.28019842 0.014598747 -221.50904 0 531300 -221.50904 -221.50904 -0.34226288 -0.33892139 -0.12643601 -0.56143124 -221.50904 0 531400 -221.50904 -221.50904 0.057152093 0.096765906 0.022827634 0.051862739 -221.50904 0 531500 -221.50904 -221.50904 -0.00025286555 -0.013507583 0.013156947 -0.00040796026 -221.50904 0 531600 -221.50904 -221.50904 -0.0013008482 -0.001314719 -0.00078832365 -0.0017995021 -221.50904 0 531700 -221.50904 -221.50904 -1.1903688e-05 -6.3426412e-05 1.3279899e-05 1.4435449e-05 -221.50904 0 531800 -221.50904 -221.50904 2.2251066e-08 9.0891873e-07 -4.5544994e-07 -3.867156e-07 -221.50904 0 531900 -221.50904 -221.50904 -4.7529708e-09 -3.0552881e-09 -3.235675e-09 -7.9679493e-09 -221.50904 0 531935 -221.50904 -221.50904 1.5787416e-08 2.3575461e-08 1.2750533e-08 1.1036255e-08 -221.50904 0 Loop time of 9.00811 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.508952569 -221.509040189 -221.509040189 Force two-norm initial, final = 0.130423 6.64589e-11 Force max component initial, final = 0.127147 5.21368e-11 Final line search alpha, max atom move = 1 5.21368e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.994 | 7.994 | 7.994 | 0.0 | 88.74 Neigh | 0.13329 | 0.13329 | 0.13329 | 0.0 | 1.48 Comm | 0.1738 | 0.1738 | 0.1738 | 0.0 | 1.93 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.042416 | 0.042416 | 0.042416 | 0.0 | 0.47 Other | | 0.6642 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 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 : 531935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531935 -221.51785 -221.51785 -9.4777292 13.369213 -2.3327751 -39.469625 -221.51785 0 532000 -221.5179 -221.5179 0.48762102 -0.87620961 1.5973951 0.74167754 -221.5179 0 532100 -221.5179 -221.5179 0.85401065 0.8869029 1.261801 0.4133281 -221.5179 0 532200 -221.5179 -221.5179 0.0022500863 -0.0046932214 0.0033037651 0.0081397152 -221.5179 0 532300 -221.5179 -221.5179 0.0020660985 0.0010261332 0.0025761087 0.0025960536 -221.5179 0 532400 -221.5179 -221.5179 1.2427409e-06 1.3482443e-06 1.5787854e-06 8.0119301e-07 -221.5179 0 532500 -221.5179 -221.5179 1.5517759e-09 3.9590096e-11 4.7409276e-09 -1.2518999e-10 -221.5179 0 532600 -221.5179 -221.5179 -3.1028586e-10 -1.4576697e-09 7.5505187e-10 -2.2823976e-10 -221.5179 0 532655 -221.5179 -221.5179 -1.84083e-10 -1.5743141e-10 4.3725721e-10 -8.3207478e-10 -221.5179 0 Loop time of 7.14788 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.5178524 -221.51790138 -221.51790138 Force two-norm initial, final = 0.0948046 3.23627e-12 Force max component initial, final = 0.0872869 1.84014e-12 Final line search alpha, max atom move = 1 1.84014e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3412 | 6.3412 | 6.3412 | 0.0 | 88.71 Neigh | 0.071038 | 0.071038 | 0.071038 | 0.0 | 0.99 Comm | 0.15026 | 0.15026 | 0.15026 | 0.0 | 2.10 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0014424 | 0.0014424 | 0.0014424 | 0.0 | 0.02 Other | | 0.5837 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532655 -221.54276 -221.54276 -13.087111 61.697828 3.7021616 -104.66132 -221.54276 0 532700 -221.54304 -221.54304 -1.1739292 -1.0446933 -1.2176776 -1.2594165 -221.54304 0 532800 -221.54305 -221.54305 0.38386884 1.5070325 0.5523614 -0.90778734 -221.54305 0 532900 -221.54306 -221.54306 -0.77983913 -1.2995729 -0.59957964 -0.44036484 -221.54306 0 533000 -221.54306 -221.54306 -0.2205365 -0.77621807 -0.5317566 0.64636516 -221.54306 0 533100 -221.54306 -221.54306 -0.059281348 -0.053150027 -0.052574352 -0.072119664 -221.54306 0 533200 -221.54306 -221.54306 0.0056556211 0.0079134835 0.002730321 0.0063230588 -221.54306 0 533300 -221.54306 -221.54306 3.0453519e-06 9.670395e-05 0.00031232706 -0.00039989496 -221.54306 0 533400 -221.54306 -221.54306 3.532071e-07 4.3639431e-05 -4.2841793e-05 2.6198329e-07 -221.54306 0 533477 -221.54306 -221.54306 2.27628e-09 3.667113e-08 -2.4089319e-08 -5.7529708e-09 -221.54306 0 Loop time of 8.32286 on 1 procs for 822 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.542764672 -221.543057235 -221.543057235 Force two-norm initial, final = 0.273886 1.16329e-10 Force max component initial, final = 0.231451 8.10852e-11 Final line search alpha, max atom move = 1 8.10852e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2972 | 7.2972 | 7.2972 | 0.0 | 87.68 Neigh | 0.24983 | 0.24983 | 0.24983 | 0.0 | 3.00 Comm | 0.24153 | 0.24153 | 0.24153 | 0.0 | 2.90 Output | 0.020652 | 0.020652 | 0.020652 | 0.0 | 0.25 Modify | 0.001672 | 0.001672 | 0.001672 | 0.0 | 0.02 Other | | 0.512 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 533477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533477 -221.58357 -221.58357 -29.95894 78.344031 -11.465172 -156.75568 -221.58357 0 533500 -221.58424 -221.58424 -1.9506542 -0.025117565 4.5916603 -10.418505 -221.58424 0 533600 -221.5843 -221.5843 1.9042065 -1.244436 3.2343336 3.7227218 -221.5843 0 533700 -221.5843 -221.5843 -0.39244734 -0.37449556 -0.42411854 -0.37872793 -221.5843 0 533800 -221.5843 -221.5843 0.10399332 0.24988289 0.28462517 -0.22252809 -221.5843 0 533900 -221.5843 -221.5843 -0.090949831 -0.11316948 -0.054184432 -0.10549558 -221.5843 0 534000 -221.5843 -221.5843 -0.0025113456 0.014550148 -0.0042231657 -0.017861019 -221.5843 0 534100 -221.5843 -221.5843 0.0010004252 0.00078608045 0.0014897029 0.00072549235 -221.5843 0 534120 -221.5843 -221.5843 3.5786431e-05 -0.00010145667 3.9781119e-05 0.00016903484 -221.5843 0 Loop time of 6.54247 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.583570606 -221.584301855 -221.584301855 Force two-norm initial, final = 0.397757 4.57665e-07 Force max component initial, final = 0.346635 3.73806e-07 Final line search alpha, max atom move = 1 3.73806e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8059 | 5.8059 | 5.8059 | 0.0 | 88.74 Neigh | 0.19346 | 0.19346 | 0.19346 | 0.0 | 2.96 Comm | 0.18993 | 0.18993 | 0.18993 | 0.0 | 2.90 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.02 Other | | 0.3517 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 54 Dangerous builds = 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 : 534120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534120 -221.63976 -221.63976 -59.714937 90.995843 -26.672287 -243.46837 -221.63976 0 534200 -221.64135 -221.64135 -2.0560531 3.9541189 -9.5590872 -0.5631911 -221.64135 0 534300 -221.64139 -221.64139 -1.6138917 -1.3792172 0.12131341 -3.5837713 -221.64139 0 534400 -221.64139 -221.64139 0.026637256 0.18599601 -0.024624495 -0.081459743 -221.64139 0 534500 -221.64139 -221.64139 -0.081068117 -0.089778916 -0.079443471 -0.073981963 -221.64139 0 534600 -221.64139 -221.64139 4.7474819e-05 0.00015190041 0.00033547404 -0.00034494999 -221.64139 0 534700 -221.64139 -221.64139 0.00014964144 0.00017897674 8.314365e-05 0.00018680394 -221.64139 0 534800 -221.64139 -221.64139 3.8310514e-07 -1.1938751e-05 1.7804652e-06 1.1307601e-05 -221.64139 0 534900 -221.64139 -221.64139 7.2956322e-09 -2.6191555e-08 2.9705339e-08 1.8373112e-08 -221.64139 0 535000 -221.64139 -221.64139 -3.3678077e-09 2.9800553e-09 -1.0247864e-08 -2.8356139e-09 -221.64139 0 535044 -221.64139 -221.64139 9.7719549e-11 2.3346427e-10 -7.3602799e-11 1.3329717e-10 -221.64139 0 Loop time of 9.54692 on 1 procs for 924 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.639764573 -221.641387457 -221.641387457 Force two-norm initial, final = 0.590245 3.08471e-12 Force max component initial, final = 0.538325 8.29208e-13 Final line search alpha, max atom move = 1 8.29208e-13 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4323 | 8.4323 | 8.4323 | 0.0 | 88.32 Neigh | 0.30283 | 0.30283 | 0.30283 | 0.0 | 3.17 Comm | 0.18708 | 0.18708 | 0.18708 | 0.0 | 1.96 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0018768 | 0.0018768 | 0.0018768 | 0.0 | 0.02 Other | | 0.6226 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535044 -221.71075 -221.71075 -74.313523 108.843 -30.235007 -301.54857 -221.71075 0 535100 -221.71302 -221.71302 29.514966 10.127853 75.834236 2.5828072 -221.71302 0 535200 -221.71316 -221.71316 -0.2082126 0.62208191 -3.4088396 2.1621199 -221.71316 0 535300 -221.71316 -221.71316 -0.22432473 0.0033632795 -0.11985406 -0.55648342 -221.71316 0 535400 -221.71316 -221.71316 -0.23490339 0.71703325 -0.61794511 -0.80379831 -221.71316 0 535500 -221.71316 -221.71316 0.095960946 0.027885037 0.10590755 0.15409025 -221.71316 0 535600 -221.71316 -221.71316 -0.00042851519 -0.0014717522 0.0037357369 -0.0035495302 -221.71316 0 535700 -221.71316 -221.71316 1.9004504e-06 -1.490736e-05 -3.016301e-06 2.3625013e-05 -221.71316 0 535800 -221.71316 -221.71316 2.0427934e-05 2.1347054e-05 1.965055e-05 2.0286196e-05 -221.71316 0 535883 -221.71316 -221.71316 -1.6156756e-10 1.2703066e-09 8.3091012e-10 -2.5859194e-09 -221.71316 0 Loop time of 8.90451 on 1 procs for 839 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.710746343 -221.713164505 -221.713164505 Force two-norm initial, final = 0.727233 1.3765e-11 Force max component initial, final = 0.66659 5.71672e-12 Final line search alpha, max atom move = 1 5.71672e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2605 | 7.2605 | 7.2605 | 0.0 | 81.54 Neigh | 0.65156 | 0.65156 | 0.65156 | 0.0 | 7.32 Comm | 0.17817 | 0.17817 | 0.17817 | 0.0 | 2.00 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.022016 | 0.022016 | 0.022016 | 0.0 | 0.25 Other | | 0.792 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 535883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535883 -221.79285 -221.79285 -84.502196 112.70705 -21.385722 -344.82791 -221.79285 0 535900 -221.79567 -221.79567 9.4761228 -1.4769844 -12.176966 42.082319 -221.79567 0 536000 -221.79605 -221.79605 0.26556539 -0.77329017 -0.33892445 1.9089108 -221.79605 0 536100 -221.79608 -221.79608 -0.33862775 0.44833005 -0.71069193 -0.75352137 -221.79608 0 536200 -221.79608 -221.79608 -0.13634868 -0.09282756 -0.3608844 0.044665929 -221.79608 0 536300 -221.79608 -221.79608 -0.11837154 -0.27261799 0.03643128 -0.1189279 -221.79608 0 536400 -221.79608 -221.79608 -0.037542463 -0.021835472 -0.060406684 -0.030385232 -221.79608 0 536500 -221.79608 -221.79608 -0.0072043529 -0.010338975 0.00064564922 -0.011919733 -221.79608 0 536600 -221.79608 -221.79608 -0.012613897 -0.035278167 0.00096538899 -0.0035289138 -221.79608 0 536700 -221.79608 -221.79608 -2.1844641e-06 -5.3451953e-06 -1.2121447e-05 1.091325e-05 -221.79608 0 536800 -221.79608 -221.79608 -2.2132967e-09 -5.4692655e-09 9.2252752e-09 -1.03959e-08 -221.79608 0 536900 -221.79608 -221.79608 -2.8098675e-09 -1.4323449e-08 -1.6927433e-08 2.2821279e-08 -221.79608 0 536905 -221.79608 -221.79608 1.2343316e-08 3.9501051e-08 -2.2058477e-08 1.9587374e-08 -221.79608 0 Loop time of 10.4948 on 1 procs for 1022 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.792850848 -221.796083399 -221.796083399 Force two-norm initial, final = 0.82135 1.10042e-10 Force max component initial, final = 0.762079 8.72598e-11 Final line search alpha, max atom move = 1 8.72598e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1003 | 9.1003 | 9.1003 | 0.0 | 86.71 Neigh | 0.41674 | 0.41674 | 0.41674 | 0.0 | 3.97 Comm | 0.30843 | 0.30843 | 0.30843 | 0.0 | 2.94 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0020716 | 0.0020716 | 0.0020716 | 0.0 | 0.02 Other | | 0.6669 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 536905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536905 -221.88308 -221.88308 -91.210396 121.39447 -21.372431 -373.65323 -221.88308 0 537000 -221.88693 -221.88693 1.3806546 2.1696011 0.95949608 1.0128665 -221.88693 0 537100 -221.88697 -221.88697 1.0607703 2.0468796 1.7676494 -0.63221822 -221.88697 0 537200 -221.88697 -221.88697 1.1327876 -0.14777452 1.1330198 2.4131176 -221.88697 0 537300 -221.88698 -221.88698 -0.022356413 0.018366155 0.075964819 -0.16140021 -221.88698 0 537364 -221.88698 -221.88698 0.032537206 0.015030918 0.042458422 0.040122277 -221.88698 0 Loop time of 5.06681 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.883083117 -221.886975714 -221.886975714 Force two-norm initial, final = 0.889493 0.00013769 Force max component initial, final = 0.825561 9.37906e-05 Final line search alpha, max atom move = 1 9.37906e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2097 | 4.2097 | 4.2097 | 0.0 | 83.08 Neigh | 0.52243 | 0.52243 | 0.52243 | 0.0 | 10.31 Comm | 0.061091 | 0.061091 | 0.061091 | 0.0 | 1.21 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.00 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.02 Other | | 0.2725 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 537364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537364 -221.97719 -221.97719 -93.391974 122.90568 -19.21634 -383.86526 -221.97719 0 537400 -221.98106 -221.98106 -20.622733 -16.127782 -7.7054742 -38.034943 -221.98106 0 537500 -221.98139 -221.98139 1.4603701 3.4824866 11.803627 -10.905003 -221.98139 0 537600 -221.9814 -221.9814 0.65644395 0.82906252 0.3441253 0.79614403 -221.9814 0 537700 -221.9814 -221.9814 -0.02448503 -0.54526068 0.077009225 0.39479637 -221.9814 0 537800 -221.9814 -221.9814 -0.004730797 -0.0013202191 -0.00059087181 -0.0122813 -221.9814 0 537900 -221.9814 -221.9814 -0.00079293257 -0.0011142824 -0.00062670212 -0.00063781314 -221.9814 0 538000 -221.9814 -221.9814 -1.6811522e-05 -8.8283931e-06 -1.764395e-05 -2.3962223e-05 -221.9814 0 538079 -221.9814 -221.9814 -1.0785471e-06 -1.1414975e-06 -1.0024658e-06 -1.0916781e-06 -221.9814 0 Loop time of 7.46357 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.977189009 -221.981404841 -221.981404841 Force two-norm initial, final = 0.912537 5.73519e-09 Force max component initial, final = 0.847881 2.52005e-09 Final line search alpha, max atom move = 1 2.52005e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5261 | 6.5261 | 6.5261 | 0.0 | 87.44 Neigh | 0.38003 | 0.38003 | 0.38003 | 0.0 | 5.09 Comm | 0.15029 | 0.15029 | 0.15029 | 0.0 | 2.01 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.021851 | 0.021851 | 0.021851 | 0.0 | 0.29 Other | | 0.3851 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 538079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538079 -222.07012 -222.07012 -77.158074 144.71005 -10.23046 -365.95381 -222.07012 0 538100 -222.07366 -222.07366 -4.290927 10.611259 12.783734 -36.267775 -222.07366 0 538200 -222.07406 -222.07406 -0.30145602 -0.36026139 0.90018437 -1.444291 -222.07406 0 538300 -222.07406 -222.07406 -0.25842726 -1.3274334 0.79713612 -0.24498446 -222.07406 0 538400 -222.07407 -222.07407 1.2258935 0.36518872 1.4622479 1.850244 -222.07407 0 538500 -222.07407 -222.07407 -0.052715703 -0.12199693 -0.10852502 0.07237484 -222.07407 0 538600 -222.07407 -222.07407 -0.049052214 -0.071606681 -0.060761989 -0.014787973 -222.07407 0 538700 -222.07407 -222.07407 0.00025517086 0.00057383782 0.0007076253 -0.00051595056 -222.07407 0 538719 -222.07407 -222.07407 4.3324893e-06 0.00039230033 -0.00021146152 -0.00016784134 -222.07407 0 Loop time of 6.70315 on 1 procs for 640 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.07012375 -222.07406841 -222.07406841 Force two-norm initial, final = 0.889551 1.09598e-06 Force max component initial, final = 0.808088 8.65825e-07 Final line search alpha, max atom move = 1 8.65825e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6779 | 5.6779 | 5.6779 | 0.0 | 84.70 Neigh | 0.38678 | 0.38678 | 0.38678 | 0.0 | 5.77 Comm | 0.12685 | 0.12685 | 0.12685 | 0.0 | 1.89 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.02 Other | | 0.5101 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 538719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538719 -222.15421 -222.15421 -81.171892 95.433421 -7.1546372 -331.79446 -222.15421 0 538800 -222.15747 -222.15747 4.5208135 4.381428 5.0995886 4.0814238 -222.15747 0 538900 -222.15751 -222.15751 -1.1958894 -1.3790871 -0.95420329 -1.2543777 -222.15751 0 539000 -222.15751 -222.15751 -0.30318803 -0.5034978 -0.18606538 -0.22000092 -222.15751 0 539100 -222.15752 -222.15752 0.67899717 0.22039306 0.84989699 0.96670146 -222.15752 0 539200 -222.15752 -222.15752 0.0082813674 -0.006459347 0.0084630651 0.022840384 -222.15752 0 539300 -222.15752 -222.15752 0.00020354262 0.00019293684 0.00024247272 0.00017521828 -222.15752 0 539400 -222.15752 -222.15752 -2.6284193e-06 -2.4258323e-06 -3.2253901e-06 -2.2340356e-06 -222.15752 0 539489 -222.15752 -222.15752 -1.9950893e-09 9.1122095e-09 1.0464976e-08 -2.5562454e-08 -222.15752 0 Loop time of 7.91769 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 = -222.154210619 -222.157516942 -222.157516942 Force two-norm initial, final = 0.781848 1.28582e-10 Force max component initial, final = 0.732485 5.64411e-11 Final line search alpha, max atom move = 1 5.64411e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8358 | 6.8358 | 6.8358 | 0.0 | 86.34 Neigh | 0.40522 | 0.40522 | 0.40522 | 0.0 | 5.12 Comm | 0.15165 | 0.15165 | 0.15165 | 0.0 | 1.92 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.02 Other | | 0.5232 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 86 Dangerous builds = 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 : 539489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539489 -222.22156 -222.22156 -77.804252 48.258957 3.4086346 -285.08035 -222.22156 0 539500 -222.22334 -222.22334 -28.331734 -46.541394 -32.113706 -6.340104 -222.22334 0 539600 -222.22382 -222.22382 14.633152 18.669203 7.5916117 17.638643 -222.22382 0 539700 -222.22386 -222.22386 -0.29029206 -0.78774824 -0.93888243 0.85575447 -222.22386 0 539800 -222.22387 -222.22387 -0.17488536 0.39642669 -0.64625133 -0.27483143 -222.22387 0 539900 -222.22387 -222.22387 0.027024069 0.026496561 0.0033568072 0.05121884 -222.22387 0 540000 -222.22387 -222.22387 0.0054938757 0.00017836952 0.0094812199 0.0068220376 -222.22387 0 540100 -222.22387 -222.22387 3.8184075e-05 -0.00017906512 7.111103e-05 0.00022250632 -222.22387 0 540200 -222.22387 -222.22387 3.7882377e-06 3.3351623e-06 3.5466765e-06 4.4828745e-06 -222.22387 0 540300 -222.22387 -222.22387 2.8043538e-08 1.3350516e-08 4.641346e-08 2.4366638e-08 -222.22387 0 540382 -222.22387 -222.22387 -2.3700255e-12 2.6596793e-10 2.5712743e-10 -5.3020543e-10 -222.22387 0 Loop time of 9.30732 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.221559563 -222.223866188 -222.223866188 Force two-norm initial, final = 0.653995 1.88235e-12 Force max component initial, final = 0.629211 1.17037e-12 Final line search alpha, max atom move = 1 1.17037e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0301 | 8.0301 | 8.0301 | 0.0 | 86.28 Neigh | 0.51084 | 0.51084 | 0.51084 | 0.0 | 5.49 Comm | 0.2255 | 0.2255 | 0.2255 | 0.0 | 2.42 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0018446 | 0.0018446 | 0.0018446 | 0.0 | 0.02 Other | | 0.5387 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540382 -222.26557 -222.26557 -61.945999 -6.7827231 17.038161 -196.09343 -222.26557 0 540400 -222.26652 -222.26652 16.548138 -1.340032 30.072363 20.912083 -222.26652 0 540500 -222.26666 -222.26666 2.3458918 0.99709859 2.9486321 3.0919448 -222.26666 0 540600 -222.26667 -222.26667 0.26960378 0.33981207 0.23537243 0.23362684 -222.26667 0 540700 -222.26667 -222.26667 -0.04197703 -0.0089114823 -0.011108107 -0.1059115 -222.26667 0 540800 -222.26667 -222.26667 -0.0098537765 0.0090101567 -0.071834867 0.03326338 -222.26667 0 540900 -222.26667 -222.26667 0.05469418 0.048628133 -0.0058899072 0.12134431 -222.26667 0 541000 -222.26667 -222.26667 0.0097220786 0.018885249 -0.000835101 0.011116088 -222.26667 0 541100 -222.26667 -222.26667 0.00043638164 0.00064639064 0.00025638304 0.00040637125 -222.26667 0 541200 -222.26667 -222.26667 6.4218143e-07 4.2004889e-06 1.3981898e-06 -3.6721344e-06 -222.26667 0 541300 -222.26667 -222.26667 2.2817341e-08 3.6884453e-08 1.789905e-08 1.3668519e-08 -222.26667 0 541328 -222.26667 -222.26667 1.2726731e-09 -5.9299234e-10 2.2896215e-09 2.1213902e-09 -222.26667 0 Loop time of 9.65622 on 1 procs for 946 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.265573935 -222.266669021 -222.266669021 Force two-norm initial, final = 0.445426 7.84946e-12 Force max component initial, final = 0.432713 5.05154e-12 Final line search alpha, max atom move = 1 5.05154e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4514 | 8.4514 | 8.4514 | 0.0 | 87.52 Neigh | 0.23472 | 0.23472 | 0.23472 | 0.0 | 2.43 Comm | 0.2395 | 0.2395 | 0.2395 | 0.0 | 2.48 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.0019417 | 0.0019417 | 0.0019417 | 0.0 | 0.02 Other | | 0.7283 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 541328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541328 -222.28229 -222.28229 -15.722154 -5.1919066 21.360135 -63.33469 -222.28229 0 541400 -222.28245 -222.28245 1.4280334 2.7710531 0.62224086 0.89080632 -222.28245 0 541500 -222.28245 -222.28245 -0.36387342 0.65198422 -0.26757222 -1.4760322 -222.28245 0 541600 -222.28245 -222.28245 -0.29073179 0.94835309 -0.7891437 -1.0314048 -222.28245 0 541700 -222.28245 -222.28245 0.075114667 -1.2525061 0.89697271 0.5808774 -222.28245 0 541800 -222.28245 -222.28245 0.017143372 0.022508826 0.006296065 0.022625224 -222.28245 0 541900 -222.28245 -222.28245 0.00024166909 -0.0022774015 0.0049691607 -0.0019667519 -222.28245 0 542000 -222.28245 -222.28245 6.0485158e-06 2.8228176e-06 1.5036687e-05 2.8604326e-07 -222.28245 0 542100 -222.28245 -222.28245 2.2088552e-07 1.0050409e-06 -4.8016051e-07 1.3777618e-07 -222.28245 0 542200 -222.28245 -222.28245 1.0555871e-09 -4.7274437e-10 1.0212378e-09 2.6182678e-09 -222.28245 0 542218 -222.28245 -222.28245 5.1682129e-09 3.050592e-09 1.0418187e-08 2.0358602e-09 -222.28245 0 Loop time of 8.89772 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.282294308 -222.282448775 -222.282448775 Force two-norm initial, final = 0.15277 2.45253e-11 Force max component initial, final = 0.139736 2.29842e-11 Final line search alpha, max atom move = 1 2.29842e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9382 | 7.9382 | 7.9382 | 0.0 | 89.22 Neigh | 0.096616 | 0.096616 | 0.096616 | 0.0 | 1.09 Comm | 0.23049 | 0.23049 | 0.23049 | 0.0 | 2.59 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.022188 | 0.022188 | 0.022188 | 0.0 | 0.25 Other | | 0.6099 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 30 Dangerous builds = 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 : 542218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542218 -222.2694 -222.2694 12.458531 -61.761638 45.462085 53.675146 -222.2694 0 542300 -222.26954 -222.26954 -0.29130097 0.026385803 -0.22280716 -0.67748155 -222.26954 0 542400 -222.26954 -222.26954 -0.27606232 -0.62371861 -0.15424946 -0.050218883 -222.26954 0 542500 -222.26954 -222.26954 -0.054444052 -0.11130182 0.14654654 -0.19857687 -222.26954 0 542600 -222.26954 -222.26954 -0.049816938 0.059894052 -0.19613385 -0.013211015 -222.26954 0 542700 -222.26954 -222.26954 0.010469983 -0.01088369 0.0096838331 0.032609805 -222.26954 0 542800 -222.26954 -222.26954 0.0030437315 0.0023552807 0.01117358 -0.0043976666 -222.26954 0 542900 -222.26954 -222.26954 -4.7319102e-06 -3.7759929e-06 -4.1899332e-06 -6.2298045e-06 -222.26954 0 543000 -222.26954 -222.26954 -4.960387e-09 -8.344841e-09 -9.86564e-09 3.3293201e-09 -222.26954 0 543096 -222.26954 -222.26954 1.5206707e-09 1.0393315e-09 3.0402628e-09 4.8241776e-10 -222.26954 0 Loop time of 8.76856 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.269402022 -222.269538989 -222.269538989 Force two-norm initial, final = 0.209345 8.25582e-12 Force max component initial, final = 0.13626 6.70712e-12 Final line search alpha, max atom move = 1 6.70712e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8423 | 7.8423 | 7.8423 | 0.0 | 89.44 Neigh | 0.05737 | 0.05737 | 0.05737 | 0.0 | 0.65 Comm | 0.2178 | 0.2178 | 0.2178 | 0.0 | 2.48 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 0.02 Other | | 0.649 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 26 Dangerous builds = 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 : 543096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543096 -222.2302 -222.2302 38.3803 -117.61112 72.784923 159.9671 -222.2302 0 543100 -222.23068 -222.23068 -61.717494 -117.47723 -146.44154 78.76629 -222.23068 0 543200 -222.23098 -222.23098 -0.54207984 -5.5149264 -0.33476164 4.2234485 -222.23098 0 543300 -222.23099 -222.23099 -0.59060852 -0.78515198 -0.89878462 -0.087888972 -222.23099 0 543400 -222.23099 -222.23099 -0.083387333 0.041118537 -0.16835678 -0.12292375 -222.23099 0 543500 -222.23099 -222.23099 -0.001446546 -0.011888769 -0.011589786 0.019138917 -222.23099 0 543600 -222.23099 -222.23099 3.186269e-05 0.00024899737 -7.5107993e-05 -7.8301304e-05 -222.23099 0 543700 -222.23099 -222.23099 3.0517441e-07 6.9209571e-07 -6.763695e-08 2.9106447e-07 -222.23099 0 543713 -222.23099 -222.23099 -3.0515563e-06 -2.5086015e-06 -2.5835316e-06 -4.062536e-06 -222.23099 0 Loop time of 6.33914 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.230198267 -222.230987948 -222.230987948 Force two-norm initial, final = 0.474294 1.28554e-08 Force max component initial, final = 0.352935 8.96242e-09 Final line search alpha, max atom move = 1 8.96242e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5214 | 5.5214 | 5.5214 | 0.0 | 87.10 Neigh | 0.18872 | 0.18872 | 0.18872 | 0.0 | 2.98 Comm | 0.22158 | 0.22158 | 0.22158 | 0.0 | 3.50 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.02 Other | | 0.406 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543713 -222.17211 -222.17211 50.759275 -155.6115 68.344986 239.54434 -222.17211 0 543800 -222.1738 -222.1738 -0.80617159 -0.2930097 -2.1665775 0.04107245 -222.1738 0 543900 -222.17381 -222.17381 -0.050182421 -0.041187648 -0.2746203 0.16526069 -222.17381 0 544000 -222.17381 -222.17381 -0.0043007103 0.016255798 -0.023694591 -0.005463338 -222.17381 0 544100 -222.17381 -222.17381 0.0012218914 0.0013479907 0.0010480138 0.0012696696 -222.17381 0 544200 -222.17381 -222.17381 1.9741175e-07 2.2209556e-06 2.2475926e-06 -3.876313e-06 -222.17381 0 544212 -222.17381 -222.17381 3.4118448e-06 6.7163165e-06 4.4593515e-06 -9.4013367e-07 -222.17381 0 Loop time of 5.23621 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 = -222.172109455 -222.173805914 -222.173805914 Force two-norm initial, final = 0.660553 1.81054e-08 Force max component initial, final = 0.528558 1.48259e-08 Final line search alpha, max atom move = 1 1.48259e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4959 | 4.4959 | 4.4959 | 0.0 | 85.86 Neigh | 0.29669 | 0.29669 | 0.29669 | 0.0 | 5.67 Comm | 0.13273 | 0.13273 | 0.13273 | 0.0 | 2.53 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.02 Other | | 0.3097 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544212 -222.10223 -222.10223 70.716668 -149.48861 65.537794 296.10082 -222.10223 0 544300 -222.10468 -222.10468 1.0190767 -0.92631629 1.5780221 2.4055243 -222.10468 0 544400 -222.10471 -222.10471 0.89967849 0.59819378 1.2968598 0.80398188 -222.10471 0 544500 -222.10471 -222.10471 0.30768378 0.36366518 0.22546051 0.33392566 -222.10471 0 544600 -222.10471 -222.10471 0.19274161 0.2492004 0.029465157 0.29955929 -222.10471 0 544700 -222.10471 -222.10471 -0.017309672 -0.13149207 0.0020389247 0.077524128 -222.10471 0 544726 -222.10471 -222.10471 -0.0015664511 0.0011431638 -0.002029104 -0.0038134131 -222.10471 0 Loop time of 5.43262 on 1 procs for 514 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.102225951 -222.104711164 -222.104711164 Force two-norm initial, final = 0.762497 1.59713e-05 Force max component initial, final = 0.653438 8.41439e-06 Final line search alpha, max atom move = 1 8.41439e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5771 | 4.5771 | 4.5771 | 0.0 | 84.25 Neigh | 0.29416 | 0.29416 | 0.29416 | 0.0 | 5.41 Comm | 0.24407 | 0.24407 | 0.24407 | 0.0 | 4.49 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.02 Other | | 0.316 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544726 -222.02714 -222.02714 77.718417 -153.43236 64.702742 321.88487 -222.02714 0 544800 -222.02992 -222.02992 -26.061137 3.6603646 -42.854647 -38.989128 -222.02992 0 544900 -222.02998 -222.02998 -0.24989122 -1.5382321 0.80843302 -0.019874627 -222.02998 0 545000 -222.02998 -222.02998 0.99353778 1.114739 0.56233496 1.3035394 -222.02998 0 545100 -222.02998 -222.02998 -0.33649768 -0.2280095 -0.20569946 -0.57578408 -222.02998 0 545200 -222.02998 -222.02998 -0.038663833 -0.014853623 -0.023381194 -0.077756682 -222.02998 0 545300 -222.02998 -222.02998 -0.014535063 -0.010322864 -0.012608739 -0.020673586 -222.02998 0 545400 -222.02998 -222.02998 -0.0018633531 -0.0023078721 -0.0013413424 -0.0019408447 -222.02998 0 545500 -222.02998 -222.02998 5.0504475e-06 5.2731074e-05 5.9004331e-05 -9.6584062e-05 -222.02998 0 Loop time of 7.99962 on 1 procs for 774 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.027135803 -222.02998405 -222.02998405 Force two-norm initial, final = 0.817578 3.12568e-07 Force max component initial, final = 0.710473 2.13156e-07 Final line search alpha, max atom move = 1 2.13156e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0515 | 7.0515 | 7.0515 | 0.0 | 88.15 Neigh | 0.34875 | 0.34875 | 0.34875 | 0.0 | 4.36 Comm | 0.17236 | 0.17236 | 0.17236 | 0.0 | 2.15 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0015721 | 0.0015721 | 0.0015721 | 0.0 | 0.02 Other | | 0.4252 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545500 -221.9534 -221.9534 77.722279 -146.7433 60.214354 319.69579 -221.9534 0 545600 -221.95614 -221.95614 -0.87644491 0.050320103 -1.0121886 -1.6674662 -221.95614 0 545700 -221.95615 -221.95615 -0.17550631 0.54205935 0.24221487 -1.3107931 -221.95615 0 545800 -221.95615 -221.95615 0.21798122 0.11520337 0.5216412 0.017099099 -221.95615 0 545900 -221.95615 -221.95615 0.064289074 -0.010405849 0.10083185 0.10244122 -221.95615 0 546000 -221.95615 -221.95615 0.00011295992 0.00055256792 0.00027126459 -0.00048495276 -221.95615 0 546100 -221.95615 -221.95615 9.8246603e-05 0.00011703375 0.00012021277 5.7493289e-05 -221.95615 0 546169 -221.95615 -221.95615 -8.2794605e-05 -0.00010256076 -4.7517327e-05 -9.830573e-05 -221.95615 0 Loop time of 6.83422 on 1 procs for 669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.953403112 -221.956148621 -221.956148621 Force two-norm initial, final = 0.80526 3.3122e-07 Force max component initial, final = 0.705791 2.26523e-07 Final line search alpha, max atom move = 1 2.26523e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9278 | 5.9278 | 5.9278 | 0.0 | 86.74 Neigh | 0.23381 | 0.23381 | 0.23381 | 0.0 | 3.42 Comm | 0.18703 | 0.18703 | 0.18703 | 0.0 | 2.74 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.021666 | 0.021666 | 0.021666 | 0.0 | 0.32 Other | | 0.4637 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 60 Dangerous builds = 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 : 546169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546169 -221.88603 -221.88603 72.039257 -131.5575 53.047112 294.62815 -221.88603 0 546200 -221.88813 -221.88813 -3.10929 -0.22214958 -6.0497436 -3.055977 -221.88813 0 546300 -221.88831 -221.88831 -1.1985942 -0.053900648 -2.6780165 -0.86386547 -221.88831 0 546400 -221.88832 -221.88832 -0.48659971 0.4010055 -0.67574567 -1.185059 -221.88832 0 546500 -221.88832 -221.88832 0.2257032 -0.53770654 0.2750526 0.93976355 -221.88832 0 546600 -221.88832 -221.88832 0.00037450626 -0.021125636 -0.0028641564 0.025113311 -221.88832 0 546687 -221.88832 -221.88832 -0.0042248447 -0.0086700337 -0.0036570508 -0.00034744968 -221.88832 0 Loop time of 5.44421 on 1 procs for 518 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.886025889 -221.888319619 -221.888319619 Force two-norm initial, final = 0.737906 2.43876e-05 Force max component initial, final = 0.650591 1.91525e-05 Final line search alpha, max atom move = 1 1.91525e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7194 | 4.7194 | 4.7194 | 0.0 | 86.69 Neigh | 0.26559 | 0.26559 | 0.26559 | 0.0 | 4.88 Comm | 0.10139 | 0.10139 | 0.10139 | 0.0 | 1.86 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.02 Other | | 0.3566 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 546687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546687 -221.82857 -221.82857 62.086685 -110.11276 44.094888 252.27793 -221.82857 0 546700 -221.82989 -221.82989 -8.9569923 -10.775802 2.468765 -18.56394 -221.82989 0 546800 -221.83023 -221.83023 0.86662523 6.9946351 -6.1989498 1.8041903 -221.83023 0 546900 -221.83023 -221.83023 0.35731634 0.041971905 -0.059822919 1.0898 -221.83023 0 547000 -221.83023 -221.83023 -0.2855937 -0.52442492 -0.28685284 -0.045503352 -221.83023 0 547100 -221.83023 -221.83023 -0.12786268 -0.14787008 -0.27451245 0.038794501 -221.83023 0 547200 -221.83023 -221.83023 -0.16285855 0.20862261 -0.54495304 -0.15224521 -221.83023 0 547300 -221.83023 -221.83023 -0.14273341 0.0036455014 -0.15153281 -0.28031291 -221.83023 0 547400 -221.83023 -221.83023 -0.014978724 -0.017464559 -0.011475227 -0.015996388 -221.83023 0 547433 -221.83023 -221.83023 2.4924689e-06 -0.00029350681 -0.0010987451 0.0013997294 -221.83023 0 Loop time of 7.66428 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 = -221.828570412 -221.830234931 -221.830234931 Force two-norm initial, final = 0.629129 8.55114e-06 Force max component initial, final = 0.557189 3.09127e-06 Final line search alpha, max atom move = 1 3.09127e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6367 | 6.6367 | 6.6367 | 0.0 | 86.59 Neigh | 0.2584 | 0.2584 | 0.2584 | 0.0 | 3.37 Comm | 0.19098 | 0.19098 | 0.19098 | 0.0 | 2.49 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.021813 | 0.021813 | 0.021813 | 0.0 | 0.28 Other | | 0.5561 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 547433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547433 -221.78345 -221.78345 49.16196 -84.36205 34.074364 197.77357 -221.78345 0 547500 -221.78445 -221.78445 -1.0296693 -0.97679479 -2.6587569 0.54654387 -221.78445 0 547600 -221.78447 -221.78447 -0.0063452933 0.17044041 0.47971762 -0.66919391 -221.78447 0 547700 -221.78447 -221.78447 0.14415231 0.32272092 -0.52300947 0.63274549 -221.78447 0 547800 -221.78447 -221.78447 0.19962361 0.11648813 0.2912027 0.19118 -221.78447 0 547900 -221.78447 -221.78447 0.16426511 0.1591922 0.048692089 0.28491104 -221.78447 0 548000 -221.78447 -221.78447 0.12294067 0.10588686 0.147884 0.11505116 -221.78447 0 548100 -221.78447 -221.78447 0.062725658 0.055900632 0.065855009 0.066421334 -221.78447 0 548200 -221.78447 -221.78447 -2.4397219e-05 -0.00091252638 0.0006616079 0.00017772682 -221.78447 0 548300 -221.78447 -221.78447 3.178893e-06 4.9427271e-05 -3.3924478e-05 -5.9661137e-06 -221.78447 0 548400 -221.78447 -221.78447 2.5887692e-07 2.048723e-07 2.7122161e-07 3.0053685e-07 -221.78447 0 548477 -221.78447 -221.78447 -1.1074719e-09 -2.8641899e-10 -3.2131483e-09 1.7715157e-10 -221.78447 0 Loop time of 10.5954 on 1 procs for 1044 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.78345116 -221.784469805 -221.784469805 Force two-norm initial, final = 0.491349 9.10703e-12 Force max component initial, final = 0.436888 7.09858e-12 Final line search alpha, max atom move = 1 7.09858e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0854 | 9.0854 | 9.0854 | 0.0 | 85.75 Neigh | 0.29891 | 0.29891 | 0.29891 | 0.0 | 2.82 Comm | 0.36458 | 0.36458 | 0.36458 | 0.0 | 3.44 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.022404 | 0.022404 | 0.022404 | 0.0 | 0.21 Other | | 0.8238 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 548477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548477 -221.75238 -221.75238 47.825385 -41.317627 28.03358 156.7602 -221.75238 0 548500 -221.75288 -221.75288 2.8506525 2.7442668 2.0536409 3.75405 -221.75288 0 548600 -221.75294 -221.75294 0.60197552 1.2507074 0.62510463 -0.069885463 -221.75294 0 548700 -221.75294 -221.75294 0.12229745 0.62471813 0.35516293 -0.61298872 -221.75294 0 548800 -221.75294 -221.75294 -0.18197146 -0.29965053 -0.3028456 0.056581739 -221.75294 0 548859 -221.75294 -221.75294 -0.0099062075 -0.0062000386 -0.011738737 -0.011779847 -221.75294 0 Loop time of 4.00787 on 1 procs for 382 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.752382496 -221.752940557 -221.752940557 Force two-norm initial, final = 0.370432 6.42845e-05 Force max component initial, final = 0.346339 2.60254e-05 Final line search alpha, max atom move = 1 2.60254e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4153 | 3.4153 | 3.4153 | 0.0 | 85.22 Neigh | 0.22978 | 0.22978 | 0.22978 | 0.0 | 5.73 Comm | 0.07844 | 0.07844 | 0.07844 | 0.0 | 1.96 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.02 Other | | 0.2834 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 548859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548859 -221.73702 -221.73702 23.934807 -23.794279 10.425263 85.173437 -221.73702 0 548900 -221.73719 -221.73719 1.9113469 16.638793 11.608872 -22.513624 -221.73719 0 549000 -221.7372 -221.7372 0.65747078 -1.3473295 2.7669311 0.55281071 -221.7372 0 549100 -221.7372 -221.7372 -0.21084317 0.027906537 -0.87682309 0.21638704 -221.7372 0 549200 -221.7372 -221.7372 -0.036867327 0.25398501 -0.52723121 0.16264422 -221.7372 0 549300 -221.7372 -221.7372 0.001386408 0.011539323 -0.022794903 0.015414804 -221.7372 0 549362 -221.7372 -221.7372 -0.0029944481 0.0064126113 -0.0066608959 -0.0087350598 -221.7372 0 Loop time of 5.1996 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.73702081 -221.737203596 -221.737203596 Force two-norm initial, final = 0.20043 2.87054e-05 Force max component initial, final = 0.188204 1.93012e-05 Final line search alpha, max atom move = 1 1.93012e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4466 | 4.4466 | 4.4466 | 0.0 | 85.52 Neigh | 0.26915 | 0.26915 | 0.26915 | 0.0 | 5.18 Comm | 0.13597 | 0.13597 | 0.13597 | 0.0 | 2.61 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.02 Other | | 0.3467 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549362 -221.73835 -221.73835 -1.2263808 0.77507502 -0.50486066 -3.9493569 -221.73835 0 549400 -221.73835 -221.73835 0.098456365 0.1848423 0.18038302 -0.06985623 -221.73835 0 549500 -221.73835 -221.73835 -0.35933984 -0.5008096 -0.32096537 -0.25624455 -221.73835 0 549600 -221.73835 -221.73835 0.060361176 0.065000644 0.083957882 0.032125003 -221.73835 0 549700 -221.73835 -221.73835 -0.019459052 0.0053991027 -0.02193961 -0.041836647 -221.73835 0 549800 -221.73835 -221.73835 0.00017897213 0.00038129764 0.00019503021 -3.9411473e-05 -221.73835 0 549900 -221.73835 -221.73835 3.4860791e-06 2.1504967e-05 2.2463609e-06 -1.329309e-05 -221.73835 0 549939 -221.73835 -221.73835 -3.2681474e-06 4.4874767e-05 -5.6936076e-05 2.2568669e-06 -221.73835 0 Loop time of 5.71765 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.738349742 -221.738354657 -221.738354657 Force two-norm initial, final = 0.0113356 1.6275e-07 Force max component initial, final = 0.00872733 1.25818e-07 Final line search alpha, max atom move = 1 1.25818e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0893 | 5.0893 | 5.0893 | 0.0 | 89.01 Neigh | 0.025556 | 0.025556 | 0.025556 | 0.0 | 0.45 Comm | 0.17273 | 0.17273 | 0.17273 | 0.0 | 3.02 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.02 Other | | 0.4287 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549939 -221.75549 -221.75549 -11.383036 40.169338 -6.1324887 -68.185957 -221.75549 0 550000 -221.75562 -221.75562 -2.0833372 0.10017108 -2.8134566 -3.5367259 -221.75562 0 550100 -221.75563 -221.75563 -0.8901022 -1.5775962 -0.80016772 -0.29254265 -221.75563 0 550200 -221.75563 -221.75563 0.41323771 0.33064076 0.88402708 0.025045285 -221.75563 0 550300 -221.75563 -221.75563 -0.069145227 0.040458509 0.024320354 -0.27221454 -221.75563 0 550400 -221.75563 -221.75563 -0.0061843689 0.0097089258 0.039846309 -0.068108342 -221.75563 0 550500 -221.75563 -221.75563 -0.00089992183 -0.0047447105 0.00042115904 0.001623786 -221.75563 0 550600 -221.75563 -221.75563 -0.00020665163 0.0021259082 -0.00054819036 -0.0021976727 -221.75563 0 550700 -221.75563 -221.75563 -3.920999e-07 2.358598e-06 -2.8182596e-06 -7.1663809e-07 -221.75563 0 550800 -221.75563 -221.75563 5.5689266e-09 1.466652e-08 -7.5902462e-09 9.6305059e-09 -221.75563 0 Loop time of 8.60044 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 = -221.755491805 -221.755626621 -221.755626621 Force two-norm initial, final = 0.179004 5.83469e-11 Force max component initial, final = 0.150678 3.24073e-11 Final line search alpha, max atom move = 1 3.24073e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6657 | 7.6657 | 7.6657 | 0.0 | 89.13 Neigh | 0.13854 | 0.13854 | 0.13854 | 0.0 | 1.61 Comm | 0.2087 | 0.2087 | 0.2087 | 0.0 | 2.43 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.022019 | 0.022019 | 0.022019 | 0.0 | 0.26 Other | | 0.5652 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 550800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550800 -221.78721 -221.78721 -33.364038 56.907785 -22.620741 -134.37916 -221.78721 0 550900 -221.7877 -221.7877 -1.2264686 -2.095925 0.54773277 -2.1312136 -221.7877 0 551000 -221.7877 -221.7877 -0.52484863 -0.46736807 -0.40702442 -0.70015339 -221.7877 0 551100 -221.7877 -221.7877 -0.71790503 -0.70218896 -0.31007821 -1.1414479 -221.7877 0 551200 -221.7877 -221.7877 -0.041475469 0.06255471 -0.32208521 0.13510409 -221.7877 0 551300 -221.7877 -221.7877 -0.12661627 -0.1287154 -0.084203005 -0.1669304 -221.7877 0 551400 -221.7877 -221.7877 -4.7179583e-05 -9.7534705e-05 -0.0010090885 0.00096508445 -221.7877 0 551500 -221.7877 -221.7877 0.0002890928 0.0047281138 -0.0023063309 -0.0015545045 -221.7877 0 551600 -221.7877 -221.7877 -3.1957309e-07 -3.4620606e-07 -3.1700442e-07 -2.9550878e-07 -221.7877 0 551614 -221.7877 -221.7877 -1.1982289e-07 -2.330848e-07 5.0574029e-09 -1.3144127e-07 -221.7877 0 Loop time of 8.20967 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.787208102 -221.787701063 -221.787701063 Force two-norm initial, final = 0.333407 6.2934e-10 Force max component initial, final = 0.29694 5.14961e-10 Final line search alpha, max atom move = 1 5.14961e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2753 | 7.2753 | 7.2753 | 0.0 | 88.62 Neigh | 0.18109 | 0.18109 | 0.18109 | 0.0 | 2.21 Comm | 0.24883 | 0.24883 | 0.24883 | 0.0 | 3.03 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.0016811 | 0.0016811 | 0.0016811 | 0.0 | 0.02 Other | | 0.5025 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 551614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551614 -221.83245 -221.83245 -46.955932 83.159561 -32.27239 -191.75497 -221.83245 0 551700 -221.83345 -221.83345 1.5217936 0.94216775 1.0538675 2.5693456 -221.83345 0 551800 -221.83347 -221.83347 -0.1386969 0.23997417 -0.16398035 -0.4920845 -221.83347 0 551900 -221.83347 -221.83347 0.023966398 0.015853321 0.024543695 0.031502177 -221.83347 0 552000 -221.83347 -221.83347 -0.013798323 -0.0027524007 -0.0068503285 -0.03179224 -221.83347 0 552100 -221.83347 -221.83347 -4.8686177e-06 -1.1578061e-05 -1.5393954e-06 -1.4883968e-06 -221.83347 0 552200 -221.83347 -221.83347 -7.6365247e-07 -2.1215041e-06 7.4384809e-07 -9.1330144e-07 -221.83347 0 552300 -221.83347 -221.83347 -7.396722e-10 1.0758731e-08 -7.4428645e-10 -1.2233461e-08 -221.83347 0 552397 -221.83347 -221.83347 -3.6497504e-09 -3.0261208e-09 -2.6149017e-09 -5.3082286e-09 -221.83347 0 Loop time of 8.03524 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.832454398 -221.833468587 -221.833468587 Force two-norm initial, final = 0.477388 1.49638e-11 Force max component initial, final = 0.42368 1.17291e-11 Final line search alpha, max atom move = 1 1.17291e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0014 | 7.0014 | 7.0014 | 0.0 | 87.13 Neigh | 0.30347 | 0.30347 | 0.30347 | 0.0 | 3.78 Comm | 0.13533 | 0.13533 | 0.13533 | 0.0 | 1.68 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.0015638 | 0.0015638 | 0.0015638 | 0.0 | 0.02 Other | | 0.5933 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552397 -221.89021 -221.89021 -59.237363 117.59112 -53.321469 -241.98174 -221.89021 0 552400 -221.8904 -221.8904 8.664015 -103.62411 125.77533 3.8408302 -221.8904 0 552500 -221.89179 -221.89179 -1.0230615 -7.9473528 -6.4205052 11.298674 -221.89179 0 552600 -221.89184 -221.89184 -2.2290883 -2.3272771 -5.8873604 1.5273725 -221.89184 0 552700 -221.89185 -221.89185 -0.81746976 -0.42216235 -0.35627179 -1.6739751 -221.89185 0 552800 -221.89185 -221.89185 -0.017776747 -0.076602155 -0.0047570308 0.028028945 -221.89185 0 552900 -221.89185 -221.89185 -0.038984279 -0.038610294 -0.017239355 -0.061103188 -221.89185 0 553000 -221.89185 -221.89185 0.047193032 0.015147738 0.060995785 0.065435571 -221.89185 0 553100 -221.89185 -221.89185 -0.0024045276 -0.014030083 0.0051748333 0.0016416673 -221.89185 0 553200 -221.89185 -221.89185 -0.0025287942 -0.0021174152 -0.0027682198 -0.0027007477 -221.89185 0 553205 -221.89185 -221.89185 1.1318375e-05 -4.2301775e-05 6.8723772e-05 7.5331296e-06 -221.89185 0 Loop time of 8.89283 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.89020523 -221.891845964 -221.891845964 Force two-norm initial, final = 0.618341 8.5548e-07 Force max component initial, final = 0.534578 1.5631e-07 Final line search alpha, max atom move = 1 1.5631e-07 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1923 | 7.1923 | 7.1923 | 0.0 | 80.88 Neigh | 0.84833 | 0.84833 | 0.84833 | 0.0 | 9.54 Comm | 0.2378 | 0.2378 | 0.2378 | 0.0 | 2.67 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0016732 | 0.0016732 | 0.0016732 | 0.0 | 0.02 Other | | 0.6124 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 233 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 : 553205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553205 -221.95862 -221.95862 -69.412133 135.49204 -61.976046 -281.7524 -221.95862 0 553300 -221.96083 -221.96083 0.86643949 3.0716279 -2.5716113 2.0993019 -221.96083 0 553400 -221.96087 -221.96087 0.080926333 -0.73902192 1.2417892 -0.25998825 -221.96087 0 553500 -221.96087 -221.96087 -0.29162627 -0.44155252 -0.0060680803 -0.4272582 -221.96087 0 553600 -221.96087 -221.96087 0.016096817 0.27815006 0.14993666 -0.37979627 -221.96087 0 553700 -221.96087 -221.96087 -1.0005531e-05 0.00041362172 -0.0003055504 -0.00013808791 -221.96087 0 553722 -221.96087 -221.96087 -0.00027100056 -0.0011606577 9.2780348e-05 0.00025487566 -221.96087 0 Loop time of 5.56958 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 = -221.958622327 -221.960870674 -221.960870674 Force two-norm initial, final = 0.718449 2.71725e-06 Force max component initial, final = 0.622325 2.56254e-06 Final line search alpha, max atom move = 1 2.56254e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6936 | 4.6936 | 4.6936 | 0.0 | 84.27 Neigh | 0.35004 | 0.35004 | 0.35004 | 0.0 | 6.28 Comm | 0.10317 | 0.10317 | 0.10317 | 0.0 | 1.85 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.02 Other | | 0.4216 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 122 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 : 553722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553722 -222.0338 -222.0338 -75.240623 135.92696 -56.938783 -304.71005 -222.0338 0 553800 -222.03642 -222.03642 8.9338 1.5547809 17.018676 8.2279431 -222.03642 0 553900 -222.03646 -222.03646 0.13980825 0.15192472 0.33073089 -0.063230865 -222.03646 0 554000 -222.03646 -222.03646 0.046497832 -0.0087632378 0.18012894 -0.031872207 -222.03646 0 554100 -222.03646 -222.03646 0.024689583 0.017986059 0.018520402 0.037562288 -222.03646 0 554200 -222.03646 -222.03646 -0.00086147431 0.012850322 -0.016672823 0.001238078 -222.03646 0 554300 -222.03646 -222.03646 -7.9105634e-05 -6.9337318e-05 -2.8563453e-05 -0.00013941613 -222.03646 0 554400 -222.03646 -222.03646 -4.3608236e-07 -3.3808968e-06 3.0608586e-06 -9.8820885e-07 -222.03646 0 554401 -222.03646 -222.03646 1.2634127e-06 3.551473e-06 -1.3079633e-06 1.5467284e-06 -222.03646 0 Loop time of 7.08008 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 = -222.033795392 -222.036458975 -222.036458975 Force two-norm initial, final = 0.763494 1.29206e-08 Force max component initial, final = 0.672892 7.83919e-09 Final line search alpha, max atom move = 1 7.83919e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0899 | 6.0899 | 6.0899 | 0.0 | 86.01 Neigh | 0.32968 | 0.32968 | 0.32968 | 0.0 | 4.66 Comm | 0.20944 | 0.20944 | 0.20944 | 0.0 | 2.96 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.02 Other | | 0.4494 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554401 -222.10963 -222.10963 -74.545039 141.67333 -60.910512 -304.39794 -222.10963 0 554500 -222.11234 -222.11234 -1.9556698 -1.0394303 0.50520998 -5.332789 -222.11234 0 554600 -222.11235 -222.11235 -0.65521161 -0.53536367 0.30041866 -1.7306898 -222.11235 0 554700 -222.11235 -222.11235 -0.02375476 -1.2000699 0.51908842 0.60971721 -222.11235 0 554800 -222.11235 -222.11235 -0.026987087 -0.1144216 0.059707506 -0.026247171 -222.11235 0 554900 -222.11235 -222.11235 -0.03047857 -0.0090052465 -0.061177442 -0.021253021 -222.11235 0 555000 -222.11235 -222.11235 0.0013604692 -0.011882004 0.0046350545 0.011328357 -222.11235 0 555100 -222.11235 -222.11235 0.00094731723 0.0012751268 0.003594252 -0.0020274272 -222.11235 0 555200 -222.11235 -222.11235 6.1616443e-06 -3.915746e-06 1.5112376e-05 7.2883029e-06 -222.11235 0 555300 -222.11235 -222.11235 -4.7882272e-09 5.8854168e-08 -8.9575588e-08 1.6356739e-08 -222.11235 0 555332 -222.11235 -222.11235 -1.4028303e-08 -3.4185243e-09 -1.2655506e-08 -2.6010878e-08 -222.11235 0 Loop time of 9.57193 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.109627207 -222.112354993 -222.112354993 Force two-norm initial, final = 0.769599 7.317e-11 Force max component initial, final = 0.672053 5.74342e-11 Final line search alpha, max atom move = 1 5.74342e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1224 | 8.1224 | 8.1224 | 0.0 | 84.86 Neigh | 0.42936 | 0.42936 | 0.42936 | 0.0 | 4.49 Comm | 0.25231 | 0.25231 | 0.25231 | 0.0 | 2.64 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0019166 | 0.0019166 | 0.0019166 | 0.0 | 0.02 Other | | 0.7657 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 555332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555332 -222.1796 -222.1796 -67.562536 138.15266 -61.816127 -279.02414 -222.1796 0 555400 -222.18183 -222.18183 -18.978388 -14.152135 -14.895701 -27.887329 -222.18183 0 555500 -222.18195 -222.18195 0.78302586 0.48066805 2.5541095 -0.68569997 -222.18195 0 555600 -222.18196 -222.18196 -0.035286543 0.98461117 -0.56844028 -0.52203052 -222.18196 0 555700 -222.18196 -222.18196 -0.0059582132 0.00055359338 0.010865998 -0.029294231 -222.18196 0 555800 -222.18196 -222.18196 -8.601866e-05 0.00029825545 -0.00050636107 -4.9950363e-05 -222.18196 0 555900 -222.18196 -222.18196 -1.9713547e-05 -2.0670819e-05 -2.4155829e-05 -1.4313994e-05 -222.18196 0 556000 -222.18196 -222.18196 -1.530051e-07 -3.1393487e-07 -5.6492699e-07 4.1984656e-07 -222.18196 0 556100 -222.18196 -222.18196 -3.6381422e-09 -2.6791188e-09 -5.211609e-09 -3.0236988e-09 -222.18196 0 556200 -222.18196 -222.18196 -9.7725325e-10 -2.8724252e-09 3.4517709e-09 -3.5111055e-09 -222.18196 0 556222 -222.18196 -222.18196 4.5836612e-10 -1.0411453e-09 3.3870507e-11 2.3823732e-09 -222.18196 0 Loop time of 9.20339 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.179602593 -222.181955995 -222.181955995 Force two-norm initial, final = 0.715678 6.04625e-12 Force max component initial, final = 0.615899 5.25936e-12 Final line search alpha, max atom move = 1 5.25936e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7876 | 7.7876 | 7.7876 | 0.0 | 84.62 Neigh | 0.46305 | 0.46305 | 0.46305 | 0.0 | 5.03 Comm | 0.31212 | 0.31212 | 0.31212 | 0.0 | 3.39 Output | 0.040988 | 0.040988 | 0.040988 | 0.0 | 0.45 Modify | 0.0018017 | 0.0018017 | 0.0018017 | 0.0 | 0.02 Other | | 0.5979 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 556222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556222 -222.23632 -222.23632 -46.92811 139.23124 -57.111765 -222.9038 -222.23632 0 556300 -222.23783 -222.23783 -13.609257 -27.749292 -8.6700137 -4.4084662 -222.23783 0 556400 -222.23788 -222.23788 0.069417465 -0.040880459 -0.97203175 1.2211646 -222.23788 0 556500 -222.23789 -222.23789 -0.037814022 -0.27243947 0.26563166 -0.10663426 -222.23789 0 556600 -222.23789 -222.23789 0.069899729 0.077667789 -0.18047894 0.31251034 -222.23789 0 556700 -222.23789 -222.23789 0.007215677 0.0092463474 0.0036236328 0.0087770508 -222.23789 0 556800 -222.23789 -222.23789 0.018984058 0.0069676458 0.027820716 0.022163811 -222.23789 0 556900 -222.23789 -222.23789 0.00090142406 0.003035861 -0.00044786018 0.00011627133 -222.23789 0 557000 -222.23789 -222.23789 -2.6290594e-06 7.7133893e-06 -2.0485128e-05 4.8845602e-06 -222.23789 0 557100 -222.23789 -222.23789 1.9059625e-08 -9.4525906e-08 1.1035076e-07 4.1354024e-08 -222.23789 0 557107 -222.23789 -222.23789 -4.7090549e-09 -2.3855073e-09 1.9799493e-08 -3.154115e-08 -222.23789 0 Loop time of 9.09909 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.236324489 -222.237885907 -222.237885907 Force two-norm initial, final = 0.605218 8.38971e-11 Force max component initial, final = 0.491929 6.96177e-11 Final line search alpha, max atom move = 1 6.96177e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8988 | 7.8988 | 7.8988 | 0.0 | 86.81 Neigh | 0.35145 | 0.35145 | 0.35145 | 0.0 | 3.86 Comm | 0.29059 | 0.29059 | 0.29059 | 0.0 | 3.19 Output | 0.020629 | 0.020629 | 0.020629 | 0.0 | 0.23 Modify | 0.001817 | 0.001817 | 0.001817 | 0.0 | 0.02 Other | | 0.5358 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 557107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557107 -222.27279 -222.27279 -47.795415 83.983491 -61.891825 -165.47791 -222.27279 0 557200 -222.27353 -222.27353 5.7006707 5.078325 1.6977604 10.325927 -222.27353 0 557300 -222.27356 -222.27356 1.378748 1.4710226 1.4442046 1.2210169 -222.27356 0 557400 -222.27356 -222.27356 -0.21225429 -0.18901048 -0.53582513 0.088072744 -222.27356 0 557500 -222.27356 -222.27356 0.15299045 0.26379587 0.13539725 0.059778239 -222.27356 0 557600 -222.27356 -222.27356 0.054356438 0.014864591 -0.036939221 0.18514394 -222.27356 0 557693 -222.27356 -222.27356 -0.0051565614 -0.0024129887 -0.00044372782 -0.012612968 -222.27356 0 Loop time of 6.53692 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 = -222.272785194 -222.273557961 -222.273557961 Force two-norm initial, final = 0.439142 3.78795e-05 Force max component initial, final = 0.365147 2.78339e-05 Final line search alpha, max atom move = 1 2.78339e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.164 | 5.164 | 5.164 | 0.0 | 79.00 Neigh | 0.74587 | 0.74587 | 0.74587 | 0.0 | 11.41 Comm | 0.27591 | 0.27591 | 0.27591 | 0.0 | 4.22 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.02 Other | | 0.3498 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 188 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 : 557693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557693 -222.28325 -222.28325 -15.985606 43.100787 -30.942751 -60.114855 -222.28325 0 557700 -222.28334 -222.28334 0.29032757 -3.2924725 3.8094939 0.35396126 -222.28334 0 557800 -222.2834 -222.2834 0.95324331 1.1853797 1.534865 0.13948527 -222.2834 0 557900 -222.2834 -222.2834 -0.15000382 -1.1424283 1.6982578 -1.005841 -222.2834 0 558000 -222.28341 -222.28341 -0.34417104 -0.089103831 -0.11991931 -0.82348998 -222.28341 0 558100 -222.28341 -222.28341 0.20327682 -1.187996 0.050208956 1.7476175 -222.28341 0 558200 -222.28341 -222.28341 -0.033203517 -0.083078727 0.0030072477 -0.019539073 -222.28341 0 558300 -222.28341 -222.28341 -0.0029240456 -0.065476516 0.045481561 0.011222818 -222.28341 0 558400 -222.28341 -222.28341 -0.011133713 0.058130263 0.059037387 -0.15056879 -222.28341 0 558500 -222.28341 -222.28341 0.001546047 0.0041689107 0.0050400329 -0.0045708026 -222.28341 0 558600 -222.28341 -222.28341 2.293068e-05 8.6428084e-05 3.1454077e-05 -4.9090121e-05 -222.28341 0 558623 -222.28341 -222.28341 -2.4311294e-05 2.3446797e-05 -3.2256748e-05 -6.4123932e-05 -222.28341 0 Loop time of 9.31364 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.28324979 -222.283406494 -222.283406494 Force two-norm initial, final = 0.179808 1.67114e-07 Force max component initial, final = 0.132634 1.41482e-07 Final line search alpha, max atom move = 1 1.41482e-07 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2611 | 8.2611 | 8.2611 | 0.0 | 88.70 Neigh | 0.14954 | 0.14954 | 0.14954 | 0.0 | 1.61 Comm | 0.21613 | 0.21613 | 0.21613 | 0.0 | 2.32 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0018363 | 0.0018363 | 0.0018363 | 0.0 | 0.02 Other | | 0.6848 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558623 -222.26511 -222.26511 18.095756 -3.3865723e-05 -19.351962 73.639266 -222.26511 0 558700 -222.2653 -222.2653 0.97157433 0.46537378 0.18373245 2.2656168 -222.2653 0 558800 -222.2653 -222.2653 -0.29421832 -0.82613465 -0.35847937 0.30195907 -222.2653 0 558900 -222.2653 -222.2653 0.13606352 0.17604949 0.16064306 0.07149801 -222.2653 0 559000 -222.2653 -222.2653 -0.0016653573 -0.0026877571 -0.0011159559 -0.0011923591 -222.2653 0 559100 -222.2653 -222.2653 0.0025170482 -0.016268649 0.0092455332 0.014574261 -222.2653 0 559131 -222.2653 -222.2653 -0.0055333073 0.00037002137 -0.008740172 -0.0082297713 -222.2653 0 Loop time of 5.13912 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.265113079 -222.265304109 -222.265304109 Force two-norm initial, final = 0.173374 2.67428e-05 Force max component initial, final = 0.162465 1.92841e-05 Final line search alpha, max atom move = 1 1.92841e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.481 | 4.481 | 4.481 | 0.0 | 87.19 Neigh | 0.17074 | 0.17074 | 0.17074 | 0.0 | 3.32 Comm | 0.13504 | 0.13504 | 0.13504 | 0.0 | 2.63 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.017272 | 0.017272 | 0.017272 | 0.0 | 0.34 Other | | 0.3349 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559131 -222.21907 -222.21907 66.014701 -9.915284 -4.1266141 212.086 -222.21907 0 559200 -222.22026 -222.22026 -0.28580397 0.29284949 2.7886105 -3.9388719 -222.22026 0 559300 -222.22029 -222.22029 0.56836998 -0.14075252 1.8627631 -0.016900632 -222.22029 0 559400 -222.22029 -222.22029 0.035855296 0.47214861 -0.22422993 -0.14035279 -222.22029 0 559500 -222.22029 -222.22029 -0.00028504616 -0.0093150036 0.0078652501 0.000594615 -222.22029 0 559600 -222.22029 -222.22029 -2.9643038e-05 -4.5250687e-05 8.8991918e-06 -5.2577619e-05 -222.22029 0 559700 -222.22029 -222.22029 -3.0414342e-06 -8.068779e-07 -9.0809903e-07 -7.4093257e-06 -222.22029 0 559774 -222.22029 -222.22029 -2.6234838e-08 8.4290118e-08 -4.2326638e-08 -1.20668e-07 -222.22029 0 Loop time of 6.68275 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.219071091 -222.220290207 -222.220290207 Force two-norm initial, final = 0.480372 3.41295e-10 Force max component initial, final = 0.467931 2.66216e-10 Final line search alpha, max atom move = 1 2.66216e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7334 | 5.7334 | 5.7334 | 0.0 | 85.79 Neigh | 0.39591 | 0.39591 | 0.39591 | 0.0 | 5.92 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 1.65 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.021649 | 0.021649 | 0.021649 | 0.0 | 0.32 Other | | 0.4211 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 559774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559774 -222.1494 -222.1494 83.988356 -66.104837 9.2601841 308.80972 -222.1494 0 559800 -222.15161 -222.15161 -3.1728278 5.4648966 -7.6388586 -7.3445215 -222.15161 0 559900 -222.15192 -222.15192 -1.3338975 -1.9124319 -0.6254796 -1.463781 -222.15192 0 560000 -222.15192 -222.15192 0.48744313 0.64701618 -0.066348592 0.88166179 -222.15192 0 560100 -222.15192 -222.15192 0.30734418 0.55942335 0.53457641 -0.17196722 -222.15192 0 560200 -222.15192 -222.15192 -0.015186185 0.0025972936 0.014064751 -0.0622206 -222.15192 0 560286 -222.15192 -222.15192 0.0016833405 0.0018548827 0.0013077547 0.0018873839 -222.15192 0 Loop time of 5.40419 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 = -222.149398233 -222.151921937 -222.151921937 Force two-norm initial, final = 0.714318 9.31823e-06 Force max component initial, final = 0.681447 4.16438e-06 Final line search alpha, max atom move = 1 4.16438e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4654 | 4.4654 | 4.4654 | 0.0 | 82.63 Neigh | 0.32082 | 0.32082 | 0.32082 | 0.0 | 5.94 Comm | 0.20319 | 0.20319 | 0.20319 | 0.0 | 3.76 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.02 Other | | 0.4136 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560286 -222.06319 -222.06319 88.912894 -103.78761 8.7304387 361.79585 -222.06319 0 560300 -222.06618 -222.06618 -5.7494188 28.562394 -30.599229 -15.211422 -222.06618 0 560400 -222.06676 -222.06676 2.3685947 13.300653 4.2026497 -10.397519 -222.06676 0 560500 -222.06677 -222.06677 0.25137817 -1.3184857 1.8648609 0.20775938 -222.06677 0 560600 -222.06677 -222.06677 -0.06010702 0.18522759 -0.2086214 -0.15692725 -222.06677 0 560700 -222.06677 -222.06677 -0.024670191 -0.011244876 -0.019968667 -0.042797029 -222.06677 0 560800 -222.06677 -222.06677 0.0054028578 0.0077655409 0.0058805357 0.0025624967 -222.06677 0 560900 -222.06677 -222.06677 1.4474952e-05 -0.00036940503 -3.0273531e-05 0.00044310342 -222.06677 0 561000 -222.06677 -222.06677 2.3526995e-07 -9.6338307e-06 -1.0050764e-05 2.0390404e-05 -222.06677 0 561085 -222.06677 -222.06677 4.7295733e-08 3.1133251e-08 -5.0757467e-09 1.158297e-07 -222.06677 0 Loop time of 8.41362 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.063190257 -222.066771274 -222.066771274 Force two-norm initial, final = 0.852359 2.65474e-10 Force max component initial, final = 0.798544 2.55618e-10 Final line search alpha, max atom move = 1 2.55618e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0556 | 7.0556 | 7.0556 | 0.0 | 83.86 Neigh | 0.41134 | 0.41134 | 0.41134 | 0.0 | 4.89 Comm | 0.17598 | 0.17598 | 0.17598 | 0.0 | 2.09 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0017455 | 0.0017455 | 0.0017455 | 0.0 | 0.02 Other | | 0.7687 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561085 -221.96931 -221.96931 71.032394 -171.0743 7.4677711 376.70371 -221.96931 0 561100 -221.97269 -221.97269 -13.987311 -12.95974 11.812957 -40.815151 -221.97269 0 561200 -221.9733 -221.9733 2.7581211 0.10803318 2.0207005 6.1456296 -221.9733 0 561300 -221.97331 -221.97331 -0.0558948 -0.13030766 0.20981565 -0.24719239 -221.97331 0 561400 -221.97331 -221.97331 0.12416539 0.26156909 0.045027143 0.065899928 -221.97331 0 561500 -221.97331 -221.97331 -0.0067724474 -0.0082230093 0.00886601 -0.020960343 -221.97331 0 561600 -221.97331 -221.97331 -0.0010045604 -0.0014550051 -0.0024206315 0.00086195527 -221.97331 0 561664 -221.97331 -221.97331 -0.00058710356 -0.00081252411 -0.0012098915 0.00026110491 -221.97331 0 Loop time of 6.09261 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 = -221.969311082 -221.973311307 -221.973311307 Force two-norm initial, final = 0.936009 3.60872e-06 Force max component initial, final = 0.831646 2.67137e-06 Final line search alpha, max atom move = 1 2.67137e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3998 | 5.3998 | 5.3998 | 0.0 | 88.63 Neigh | 0.33912 | 0.33912 | 0.33912 | 0.0 | 5.57 Comm | 0.063699 | 0.063699 | 0.063699 | 0.0 | 1.05 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.02 Other | | 0.2884 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 84 Dangerous builds = 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 : 561664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561664 -221.92984 -221.92984 65.325748 32.827399 -42.307122 205.45697 -221.92984 0 561700 -221.9308 -221.9308 1.7111354 1.5440818 3.1194853 0.46983892 -221.9308 0 561800 -221.93087 -221.93087 1.8380891 4.2582545 -0.81376152 2.0697744 -221.93087 0 561900 -221.93088 -221.93088 -0.041545889 -0.48786783 0.20390814 0.15932202 -221.93088 0 562000 -221.93088 -221.93088 0.23880335 0.066306705 0.43760518 0.21249815 -221.93088 0 562100 -221.93088 -221.93088 -0.0090828548 0.0054807519 -0.039335319 0.0066060031 -221.93088 0 562200 -221.93088 -221.93088 0.0035199748 -0.0023664809 0.014048491 -0.0011220856 -221.93088 0 562300 -221.93088 -221.93088 -0.0007986703 0.0024664211 -0.0096968598 0.0048344277 -221.93088 0 562400 -221.93088 -221.93088 -1.0962773e-06 -2.176129e-05 1.2871743e-06 1.7185284e-05 -221.93088 0 562500 -221.93088 -221.93088 5.7271964e-10 6.8778607e-08 -4.7420951e-08 -1.9639498e-08 -221.93088 0 562587 -221.93088 -221.93088 -1.4894214e-09 -1.1869291e-09 -1.9414417e-09 -1.3398933e-09 -221.93088 0 Loop time of 9.44218 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.929842291 -221.930876605 -221.930876605 Force two-norm initial, final = 0.47903 7.3714e-12 Force max component initial, final = 0.453679 4.28803e-12 Final line search alpha, max atom move = 1 4.28803e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1302 | 8.1302 | 8.1302 | 0.0 | 86.10 Neigh | 0.30462 | 0.30462 | 0.30462 | 0.0 | 3.23 Comm | 0.2758 | 0.2758 | 0.2758 | 0.0 | 2.92 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.022176 | 0.022176 | 0.022176 | 0.0 | 0.23 Other | | 0.7091 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 80 Dangerous builds = 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 : 562587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562587 -221.82718 -221.82718 85.865049 -160.12573 3.6439854 414.07689 -221.82718 0 562600 -221.8309 -221.8309 26.984652 -58.85908 86.394999 53.418037 -221.8309 0 562700 -221.83179 -221.83179 -1.9502992 -1.2660664 -2.4192281 -2.1656032 -221.83179 0 562800 -221.83179 -221.83179 1.1988353 1.8334571 1.665727 0.097321729 -221.83179 0 562900 -221.83179 -221.83179 -0.23168133 -0.069350542 -0.12015883 -0.50553462 -221.83179 0 563000 -221.83179 -221.83179 0.00015896234 0.031311178 0.032936369 -0.06377066 -221.83179 0 563100 -221.83179 -221.83179 -0.0004916171 -0.0018215777 0.0022610365 -0.0019143101 -221.83179 0 563200 -221.83179 -221.83179 7.8117406e-05 -4.9212594e-06 0.00017495282 6.432066e-05 -221.83179 0 563203 -221.83179 -221.83179 0.0010877543 0.0017354689 0.0012933223 0.00023447156 -221.83179 0 Loop time of 6.46942 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.827176348 -221.831791873 -221.831791873 Force two-norm initial, final = 1.00496 4.87705e-06 Force max component initial, final = 0.914505 3.83479e-06 Final line search alpha, max atom move = 1 3.83479e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5173 | 5.5173 | 5.5173 | 0.0 | 85.28 Neigh | 0.35277 | 0.35277 | 0.35277 | 0.0 | 5.45 Comm | 0.14228 | 0.14228 | 0.14228 | 0.0 | 2.20 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.042051 | 0.042051 | 0.042051 | 0.0 | 0.65 Other | | 0.4148 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563203 -221.73449 -221.73449 87.232541 -143.1978 9.1409607 395.75446 -221.73449 0 563300 -221.73861 -221.73861 -5.5675608 1.247763 -15.129441 -2.8210041 -221.73861 0 563400 -221.73863 -221.73863 -0.65224521 0.36769268 -1.1835335 -1.1408948 -221.73863 0 563500 -221.73863 -221.73863 -0.10905761 -0.086604391 -0.16017663 -0.080391798 -221.73863 0 563600 -221.73863 -221.73863 0.031046903 0.029199241 0.0079857966 0.055955673 -221.73863 0 563700 -221.73863 -221.73863 0.00085173421 0.0015606042 0.00074855439 0.00024604406 -221.73863 0 563800 -221.73863 -221.73863 0.00017959513 0.000902855 -0.00036539122 1.3215988e-06 -221.73863 0 563900 -221.73863 -221.73863 1.3646487e-06 1.9150142e-06 1.3249997e-06 8.5393207e-07 -221.73863 0 564000 -221.73863 -221.73863 3.6121093e-09 1.646753e-09 1.0898879e-08 -1.7093037e-09 -221.73863 0 564024 -221.73863 -221.73863 -6.5591135e-11 -7.5406238e-10 -6.6046676e-10 1.2177557e-09 -221.73863 0 Loop time of 8.37065 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 = -221.734490334 -221.738625813 -221.738625813 Force two-norm initial, final = 0.953174 5.70158e-12 Force max component initial, final = 0.874262 2.68981e-12 Final line search alpha, max atom move = 1 2.68981e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.308 | 7.308 | 7.308 | 0.0 | 87.30 Neigh | 0.27346 | 0.27346 | 0.27346 | 0.0 | 3.27 Comm | 0.18881 | 0.18881 | 0.18881 | 0.0 | 2.26 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.042386 | 0.042386 | 0.042386 | 0.0 | 0.51 Other | | 0.5577 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 58 Dangerous builds = 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 : 564024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564024 -221.6519 -221.6519 90.950534 -118.76914 14.885824 376.73491 -221.6519 0 564100 -221.65536 -221.65536 -2.3978328 -5.2724586 -3.6612181 1.7401783 -221.65536 0 564200 -221.65542 -221.65542 -0.56283395 -0.60798521 -0.71370536 -0.36681129 -221.65542 0 564300 -221.65542 -221.65542 0.035677584 0.040791141 0.042796437 0.023445173 -221.65542 0 564364 -221.65542 -221.65542 0.022009189 0.038439287 0.014057375 0.013530905 -221.65542 0 Loop time of 3.67142 on 1 procs for 340 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.651900982 -221.655416319 -221.655416319 Force two-norm initial, final = 0.893883 9.59734e-05 Force max component initial, final = 0.832466 8.4976e-05 Final line search alpha, max atom move = 1 8.4976e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0469 | 3.0469 | 3.0469 | 0.0 | 82.99 Neigh | 0.29633 | 0.29633 | 0.29633 | 0.0 | 8.07 Comm | 0.077964 | 0.077964 | 0.077964 | 0.0 | 2.12 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.02 Other | | 0.2494 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564364 -221.5819 -221.5819 78.014866 -102.3964 14.308298 322.1327 -221.5819 0 564400 -221.58432 -221.58432 5.0154548 -0.67649905 11.672942 4.0499213 -221.58432 0 564500 -221.58444 -221.58444 0.79089875 -0.84646451 -1.7028277 4.9219885 -221.58444 0 564600 -221.58445 -221.58445 0.11409572 0.12461146 0.18508422 0.032591468 -221.58445 0 564700 -221.58445 -221.58445 0.1352261 0.17341635 0.29910658 -0.066844619 -221.58445 0 564800 -221.58445 -221.58445 -0.001257579 0.0077062948 -0.00091361098 -0.010565421 -221.58445 0 564900 -221.58445 -221.58445 0.002793563 0.004572392 0.00032998377 0.0034783132 -221.58445 0 564908 -221.58445 -221.58445 2.9970263e-05 0.0012504153 0.00010326817 -0.0012637727 -221.58445 0 Loop time of 5.80021 on 1 procs for 544 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.581900958 -221.584448239 -221.584448239 Force two-norm initial, final = 0.764915 3.96467e-06 Force max component initial, final = 0.712009 2.79313e-06 Final line search alpha, max atom move = 1 2.79313e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8102 | 4.8102 | 4.8102 | 0.0 | 82.93 Neigh | 0.4878 | 0.4878 | 0.4878 | 0.0 | 8.41 Comm | 0.12371 | 0.12371 | 0.12371 | 0.0 | 2.13 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.021451 | 0.021451 | 0.021451 | 0.0 | 0.37 Other | | 0.3569 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 101 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564908 -221.52589 -221.52589 62.803664 -81.914734 12.531689 257.79404 -221.52589 0 565000 -221.5275 -221.5275 2.315895 0.42796442 3.10018 3.4195405 -221.5275 0 565100 -221.52751 -221.52751 -0.46298914 -0.50541327 -0.86344812 -0.020106034 -221.52751 0 565200 -221.52751 -221.52751 -0.70027393 -0.22299547 -1.3215032 -0.55632313 -221.52751 0 565300 -221.52751 -221.52751 -0.018026825 -0.070758857 0.012046209 0.0046321729 -221.52751 0 565400 -221.52751 -221.52751 -0.0022053102 -0.0029507046 0.00052937208 -0.0041945982 -221.52751 0 565477 -221.52751 -221.52751 0.00021925231 -0.00026291162 0.00028011697 0.00064055159 -221.52751 0 Loop time of 5.97553 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.525888175 -221.527513353 -221.527513353 Force two-norm initial, final = 0.612169 1.80999e-06 Force max component initial, final = 0.569939 1.41609e-06 Final line search alpha, max atom move = 1 1.41609e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0233 | 5.0233 | 5.0233 | 0.0 | 84.06 Neigh | 0.32903 | 0.32903 | 0.32903 | 0.0 | 5.51 Comm | 0.13996 | 0.13996 | 0.13996 | 0.0 | 2.34 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.02 Other | | 0.482 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 87 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 : 565477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565477 -221.48501 -221.48501 39.177357 -71.11595 4.4793151 184.16871 -221.48501 0 565500 -221.48576 -221.48576 -1.2672908 4.2969958 -1.618435 -6.4804331 -221.48576 0 565600 -221.48585 -221.48585 3.7312941 3.4163819 0.49655915 7.2809414 -221.48585 0 565700 -221.48585 -221.48585 0.12601604 0.18200391 0.31033291 -0.11428869 -221.48585 0 565800 -221.48585 -221.48585 -0.083411475 0.32575718 -0.27085999 -0.30513162 -221.48585 0 565900 -221.48585 -221.48585 -0.040090826 -0.017844359 0.13010987 -0.23253798 -221.48585 0 566000 -221.48585 -221.48585 -0.0067361043 -0.0025816124 -0.0054241273 -0.012202573 -221.48585 0 566100 -221.48585 -221.48585 -4.603775e-05 0.00021672904 -0.00017482265 -0.00018001964 -221.48585 0 566200 -221.48585 -221.48585 -1.6017118e-07 -1.2695905e-06 -2.1475555e-06 2.9366325e-06 -221.48585 0 566300 -221.48585 -221.48585 -9.7760785e-09 2.3284304e-08 -3.2504861e-08 -2.0107679e-08 -221.48585 0 566377 -221.48585 -221.48585 -1.0288101e-08 -1.1101368e-08 -8.707696e-09 -1.105524e-08 -221.48585 0 Loop time of 9.31143 on 1 procs for 900 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.485014598 -221.485850955 -221.485850955 Force two-norm initial, final = 0.446062 4.05489e-11 Force max component initial, final = 0.407247 2.45534e-11 Final line search alpha, max atom move = 1 2.45534e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1961 | 8.1961 | 8.1961 | 0.0 | 88.02 Neigh | 0.37233 | 0.37233 | 0.37233 | 0.0 | 4.00 Comm | 0.33181 | 0.33181 | 0.33181 | 0.0 | 3.56 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.0018356 | 0.0018356 | 0.0018356 | 0.0 | 0.02 Other | | 0.409 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566377 -221.46072 -221.46072 34.219863 -32.965167 4.007757 131.617 -221.46072 0 566400 -221.46103 -221.46103 -3.8848781 -5.5401155 -4.4222212 -1.6922977 -221.46103 0 566500 -221.46107 -221.46107 -1.1666583 0.52553391 0.41158773 -4.4370966 -221.46107 0 566600 -221.46108 -221.46108 0.21700435 -0.073638992 0.59171729 0.13293476 -221.46108 0 566700 -221.46108 -221.46108 0.01077792 0.012252826 0.050799087 -0.030718153 -221.46108 0 566779 -221.46108 -221.46108 0.00020931108 0.00085421089 -0.0024159636 0.0021896859 -221.46108 0 Loop time of 4.61203 on 1 procs for 402 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.460721548 -221.461082713 -221.461082713 Force two-norm initial, final = 0.305473 8.01321e-06 Force max component initial, final = 0.291079 5.34354e-06 Final line search alpha, max atom move = 1 5.34354e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6635 | 3.6635 | 3.6635 | 0.0 | 79.43 Neigh | 0.5516 | 0.5516 | 0.5516 | 0.0 | 11.96 Comm | 0.1457 | 0.1457 | 0.1457 | 0.0 | 3.16 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.02 Other | | 0.2502 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 566779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566779 -221.4533 -221.4533 22.240414 3.5771225 5.5352426 57.608878 -221.4533 0 566800 -221.45338 -221.45338 1.8328929 0.86850207 -0.43107153 5.0612482 -221.45338 0 566900 -221.45339 -221.45339 0.49863114 0.26380848 0.63028731 0.60179764 -221.45339 0 567000 -221.45339 -221.45339 0.436421 0.010616279 0.92160747 0.37703926 -221.45339 0 567100 -221.45339 -221.45339 0.10155918 -0.026082907 0.26303552 0.067724928 -221.45339 0 567200 -221.45339 -221.45339 0.23123784 -0.24957918 0.91332923 0.029963457 -221.45339 0 567300 -221.45339 -221.45339 0.090381655 0.058598846 0.072850358 0.13969576 -221.45339 0 567400 -221.45339 -221.45339 0.16790132 0.26391618 0.15033896 0.089448833 -221.45339 0 567500 -221.45339 -221.45339 0.030537789 -0.26201174 0.22988277 0.12374233 -221.45339 0 567600 -221.45339 -221.45339 0.0034838239 0.012762518 -0.021669376 0.019358329 -221.45339 0 567700 -221.45339 -221.45339 -4.077497e-06 0.00015710083 -0.00036172169 0.00019238837 -221.45339 0 567800 -221.45339 -221.45339 -1.8024334e-05 1.8276474e-05 -0.00013397341 6.1623935e-05 -221.45339 0 567900 -221.45339 -221.45339 7.9046351e-09 1.4367086e-09 1.8738389e-08 3.5388081e-09 -221.45339 0 567929 -221.45339 -221.45339 -3.7679116e-09 -5.8478311e-09 -1.472453e-09 -3.9834506e-09 -221.45339 0 Loop time of 11.4562 on 1 procs for 1150 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.453304436 -221.453392132 -221.453392132 Force two-norm initial, final = 0.130584 2.03609e-11 Force max component initial, final = 0.127419 1.2935e-11 Final line search alpha, max atom move = 1 1.2935e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.167 | 10.167 | 10.167 | 0.0 | 88.75 Neigh | 0.090097 | 0.090097 | 0.090097 | 0.0 | 0.79 Comm | 0.26063 | 0.26063 | 0.26063 | 0.0 | 2.27 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.022654 | 0.022654 | 0.022654 | 0.0 | 0.20 Other | | 0.9152 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 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 : 567929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567929 -221.46241 -221.46241 -9.7604664 13.196648 -1.620976 -40.857071 -221.46241 0 568000 -221.46246 -221.46246 -0.021637548 -0.43148172 -0.037671395 0.40424047 -221.46246 0 568100 -221.46247 -221.46247 -0.15245295 -0.16785451 -0.11724927 -0.17225506 -221.46247 0 568200 -221.46247 -221.46247 0.095257485 0.16353422 0.030929564 0.091308672 -221.46247 0 568300 -221.46247 -221.46247 -0.030285317 -0.034679211 -0.038048009 -0.018128733 -221.46247 0 568400 -221.46247 -221.46247 -7.0048467e-07 -5.3069446e-07 1.4053307e-07 -1.7112926e-06 -221.46247 0 568500 -221.46247 -221.46247 -2.5469049e-08 -7.7090819e-08 -3.5323111e-08 3.6006783e-08 -221.46247 0 568600 -221.46247 -221.46247 -1.7428959e-10 -1.847378e-10 -5.199373e-10 1.8180633e-10 -221.46247 0 568700 -221.46247 -221.46247 -1.7924854e-09 -3.5749092e-09 -3.9132343e-09 2.1106872e-09 -221.46247 0 568717 -221.46247 -221.46247 1.4870999e-09 1.4614355e-09 1.0337894e-09 1.9660748e-09 -221.46247 0 Loop time of 7.83352 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.462414153 -221.462465902 -221.462465902 Force two-norm initial, final = 0.0976057 6.10995e-12 Force max component initial, final = 0.0903733 4.34886e-12 Final line search alpha, max atom move = 1 4.34886e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0988 | 7.0988 | 7.0988 | 0.0 | 90.62 Neigh | 0.051077 | 0.051077 | 0.051077 | 0.0 | 0.65 Comm | 0.15306 | 0.15306 | 0.15306 | 0.0 | 1.95 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.001646 | 0.001646 | 0.001646 | 0.0 | 0.02 Other | | 0.5287 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 568717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568717 -221.48742 -221.48742 -20.148131 49.303997 0.34471346 -110.0931 -221.48742 0 568800 -221.48773 -221.48773 -0.50154163 3.1706802 -1.1845215 -3.4907836 -221.48773 0 568900 -221.48774 -221.48774 0.85375395 2.2770401 0.55565949 -0.27143769 -221.48774 0 569000 -221.48774 -221.48774 -0.3133157 0.09497779 -0.23538218 -0.79954272 -221.48774 0 569100 -221.48774 -221.48774 -0.10856651 -0.08924723 -0.11253551 -0.12391679 -221.48774 0 569200 -221.48774 -221.48774 0.00030513022 0.0017135481 0.0027807822 -0.0035789397 -221.48774 0 569300 -221.48774 -221.48774 8.4508518e-05 -3.8517443e-05 0.00066550879 -0.00037346579 -221.48774 0 569306 -221.48774 -221.48774 0.00018806545 -0.00077355481 0.0013376091 1.4200067e-07 -221.48774 0 Loop time of 6.05687 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.487421919 -221.487737418 -221.487737418 Force two-norm initial, final = 0.272367 3.43588e-06 Force max component initial, final = 0.243511 2.95845e-06 Final line search alpha, max atom move = 1 2.95845e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1533 | 5.1533 | 5.1533 | 0.0 | 85.08 Neigh | 0.32343 | 0.32343 | 0.32343 | 0.0 | 5.34 Comm | 0.10301 | 0.10301 | 0.10301 | 0.0 | 1.70 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.02 Other | | 0.4756 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 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 : 569306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569306 -221.52912 -221.52912 -38.07491 80.18769 -13.457757 -180.95466 -221.52912 0 569400 -221.52996 -221.52996 -2.6855266 -8.5567329 2.5424436 -2.0422906 -221.52996 0 569500 -221.52997 -221.52997 -0.48135455 -1.5633376 1.3557413 -1.2364674 -221.52997 0 569600 -221.52997 -221.52997 0.21281111 -0.49720325 0.6313651 0.50427148 -221.52997 0 569700 -221.52997 -221.52997 0.030184141 0.028647369 0.024838805 0.03706625 -221.52997 0 569800 -221.52997 -221.52997 0.0023345523 0.0021054661 0.0032024108 0.00169578 -221.52997 0 569900 -221.52997 -221.52997 1.0669689e-05 -7.1796038e-06 1.7179783e-05 2.2008888e-05 -221.52997 0 570000 -221.52997 -221.52997 1.9924467e-05 4.7630779e-05 5.6238691e-06 6.5187533e-06 -221.52997 0 570100 -221.52997 -221.52997 8.5433766e-09 1.2165002e-08 5.9097089e-09 7.5554189e-09 -221.52997 0 570159 -221.52997 -221.52997 -6.8291832e-09 -9.6276837e-09 -6.3424562e-09 -4.5174098e-09 -221.52997 0 Loop time of 8.77133 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.529117088 -221.529973164 -221.529973164 Force two-norm initial, final = 0.44778 2.98894e-11 Force max component initial, final = 0.400218 2.12886e-11 Final line search alpha, max atom move = 1 2.12886e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5775 | 7.5775 | 7.5775 | 0.0 | 86.39 Neigh | 0.3693 | 0.3693 | 0.3693 | 0.0 | 4.21 Comm | 0.24057 | 0.24057 | 0.24057 | 0.0 | 2.74 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0017908 | 0.0017908 | 0.0017908 | 0.0 | 0.02 Other | | 0.5819 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 80 Dangerous builds = 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 : 570159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570159 -221.58681 -221.58681 -61.6002 87.860441 -21.796249 -250.86479 -221.58681 0 570200 -221.58834 -221.58834 -2.8188433 1.989431 -5.683111 -4.7628501 -221.58834 0 570300 -221.58845 -221.58845 0.65593183 0.66620398 0.61214464 0.68944688 -221.58845 0 570400 -221.58845 -221.58845 -0.13232012 -0.24794523 -0.4359599 0.28694479 -221.58845 0 570500 -221.58845 -221.58845 -0.026591363 0.07168127 -0.048307214 -0.10314815 -221.58845 0 570600 -221.58845 -221.58845 0.0049441296 -0.00073109658 0.0017058926 0.013857593 -221.58845 0 570700 -221.58845 -221.58845 0.0061219647 0.025439942 -0.018506764 0.011432716 -221.58845 0 570800 -221.58845 -221.58845 0.015982362 0.016763593 0.030891876 0.00029161747 -221.58845 0 570900 -221.58845 -221.58845 -0.0069580803 -0.0074274858 -0.010495749 -0.0029510061 -221.58845 0 571000 -221.58845 -221.58845 -0.00025666113 -0.00032183743 -0.00047343194 2.528599e-05 -221.58845 0 571100 -221.58845 -221.58845 -1.2151955e-06 -2.6759193e-06 -6.4539335e-07 -3.2427374e-07 -221.58845 0 571200 -221.58845 -221.58845 1.0305719e-10 -1.5655012e-10 1.0455655e-09 -5.7984384e-10 -221.58845 0 571279 -221.58845 -221.58845 -5.7507596e-09 -2.2633337e-10 -7.1214641e-09 -9.9044812e-09 -221.58845 0 Loop time of 11.398 on 1 procs for 1120 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.586809279 -221.588447061 -221.588447061 Force two-norm initial, final = 0.60247 2.89947e-11 Force max component initial, final = 0.554765 2.19039e-11 Final line search alpha, max atom move = 1 2.19039e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9712 | 9.9712 | 9.9712 | 0.0 | 87.48 Neigh | 0.30573 | 0.30573 | 0.30573 | 0.0 | 2.68 Comm | 0.29136 | 0.29136 | 0.29136 | 0.0 | 2.56 Output | 0.020722 | 0.020722 | 0.020722 | 0.0 | 0.18 Modify | 0.0024514 | 0.0024514 | 0.0024514 | 0.0 | 0.02 Other | | 0.8065 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 571279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571279 -221.65912 -221.65912 -76.144483 95.133068 -13.851095 -309.71542 -221.65912 0 571300 -221.66138 -221.66138 -1.4531761 -32.180643 24.261188 3.5599263 -221.66138 0 571400 -221.66163 -221.66163 -2.1158172 -3.863711 -0.66177407 -1.8219664 -221.66163 0 571500 -221.66164 -221.66164 -0.0091876151 -0.16042553 0.42704075 -0.29417807 -221.66164 0 571600 -221.66164 -221.66164 -0.013355038 0.17569325 -0.074737312 -0.14102105 -221.66164 0 571700 -221.66164 -221.66164 0.11939443 0.04929469 0.1365597 0.1723289 -221.66164 0 571800 -221.66164 -221.66164 0.015553705 -0.0057128352 0.017303972 0.035069978 -221.66164 0 571900 -221.66164 -221.66164 0.031115474 0.07026225 0.089296673 -0.066212499 -221.66164 0 572000 -221.66164 -221.66164 0.0056967482 -0.077008206 0.10656549 -0.012467037 -221.66164 0 572100 -221.66164 -221.66164 0.00028557751 -0.00050492861 -0.00036664272 0.0017283039 -221.66164 0 572105 -221.66164 -221.66164 -4.9304069e-05 -0.00011223268 -0.00017856984 0.00014289031 -221.66164 0 Loop time of 8.49946 on 1 procs for 826 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.659116132 -221.661639621 -221.661639621 Force two-norm initial, final = 0.732972 7.72206e-07 Force max component initial, final = 0.684768 3.94738e-07 Final line search alpha, max atom move = 1 3.94738e-07 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3655 | 7.3655 | 7.3655 | 0.0 | 86.66 Neigh | 0.30168 | 0.30168 | 0.30168 | 0.0 | 3.55 Comm | 0.2675 | 0.2675 | 0.2675 | 0.0 | 3.15 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0017655 | 0.0017655 | 0.0017655 | 0.0 | 0.02 Other | | 0.5627 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 572105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572105 -221.74326 -221.74326 -87.03231 108.94755 -14.097802 -355.94668 -221.74326 0 572200 -221.74656 -221.74656 -7.4615431 -12.884782 -8.6681065 -0.83174081 -221.74656 0 572300 -221.74663 -221.74663 -2.2340991 -8.0017211 -0.11020851 1.4096323 -221.74663 0 572400 -221.74667 -221.74667 1.5962313 -3.6868467 4.8319562 3.6435845 -221.74667 0 572500 -221.74667 -221.74667 -0.065090459 -0.23450041 0.0045786229 0.034650407 -221.74667 0 572600 -221.74667 -221.74667 -0.020912405 -0.045105122 -0.024431323 0.0067992309 -221.74667 0 572700 -221.74667 -221.74667 7.2126324e-05 0.00081416448 -0.0009546957 0.00035691019 -221.74667 0 572742 -221.74667 -221.74667 -8.1778118e-05 -0.00096708073 0.00016149841 0.00056024797 -221.74667 0 Loop time of 7.11465 on 1 procs for 637 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.743255718 -221.746671223 -221.746671223 Force two-norm initial, final = 0.842155 2.5514e-06 Force max component initial, final = 0.786787 2.13669e-06 Final line search alpha, max atom move = 1 2.13669e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6768 | 5.6768 | 5.6768 | 0.0 | 79.79 Neigh | 0.71466 | 0.71466 | 0.71466 | 0.0 | 10.04 Comm | 0.14469 | 0.14469 | 0.14469 | 0.0 | 2.03 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.02 Other | | 0.5769 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 193 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 : 572742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572742 -221.83656 -221.83656 -94.768489 117.2997 -12.793175 -388.81199 -221.83656 0 572800 -221.84055 -221.84055 4.2246043 -32.620758 6.3281716 38.966399 -221.84055 0 572900 -221.84072 -221.84072 -13.117932 -10.885082 -24.148414 -4.3203006 -221.84072 0 573000 -221.84073 -221.84073 -0.73162429 -1.5608611 -0.79402444 0.16001267 -221.84073 0 573100 -221.84073 -221.84073 -1.4464662 -1.6651242 -1.0502368 -1.6240376 -221.84073 0 573200 -221.84074 -221.84074 0.026916446 0.095876182 0.021997035 -0.03712388 -221.84074 0 573300 -221.84074 -221.84074 0.00032577872 0.011587806 -0.0097027485 -0.00090772124 -221.84074 0 573400 -221.84074 -221.84074 -0.00025354363 -0.00042525687 -0.002606817 0.002271443 -221.84074 0 573500 -221.84074 -221.84074 4.5630893e-07 -0.00018320875 -0.00016675601 0.00035133369 -221.84074 0 573600 -221.84074 -221.84074 -1.3429163e-09 -6.648818e-08 6.1896444e-08 5.6298655e-10 -221.84074 0 573689 -221.84074 -221.84074 1.3465462e-09 1.2530878e-09 1.5251483e-09 1.2614025e-09 -221.84074 0 Loop time of 9.9574 on 1 procs for 947 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.836555645 -221.840735412 -221.840735412 Force two-norm initial, final = 0.91884 1.01288e-11 Force max component initial, final = 0.85919 3.36951e-12 Final line search alpha, max atom move = 1 3.36951e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2999 | 8.2999 | 8.2999 | 0.0 | 83.35 Neigh | 0.60532 | 0.60532 | 0.60532 | 0.0 | 6.08 Comm | 0.26353 | 0.26353 | 0.26353 | 0.0 | 2.65 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.001956 | 0.001956 | 0.001956 | 0.0 | 0.02 Other | | 0.7863 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 150 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 : 573689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573689 -221.93528 -221.93528 -91.641476 133.61039 -7.0827981 -401.45202 -221.93528 0 573700 -221.93899 -221.93899 -21.916159 18.292041 -55.4302 -28.610319 -221.93899 0 573800 -221.93979 -221.93979 0.54567796 9.6505899 -8.6232846 0.6097286 -221.93979 0 573900 -221.93986 -221.93986 -0.99662914 -0.072636475 3.3850685 -6.3023195 -221.93986 0 574000 -221.93986 -221.93986 -0.041234369 0.085101784 -0.11782957 -0.090975323 -221.93986 0 574100 -221.93986 -221.93986 -0.085553254 -0.019069169 -0.13246676 -0.10512383 -221.93986 0 574200 -221.93986 -221.93986 -0.00053635456 -0.00058040802 -0.00049613947 -0.00053251619 -221.93986 0 574300 -221.93986 -221.93986 -1.2183886e-05 -1.6740683e-05 -9.9896077e-06 -9.8213667e-06 -221.93986 0 574320 -221.93986 -221.93986 -5.8854193e-06 2.4375257e-06 -9.0137906e-06 -1.1079993e-05 -221.93986 0 Loop time of 6.86349 on 1 procs for 631 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.935279933 -221.939860173 -221.939860173 Force two-norm initial, final = 0.956768 3.55701e-08 Force max component initial, final = 0.886855 2.44807e-08 Final line search alpha, max atom move = 1 2.44807e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5423 | 5.5423 | 5.5423 | 0.0 | 80.75 Neigh | 0.65972 | 0.65972 | 0.65972 | 0.0 | 9.61 Comm | 0.22297 | 0.22297 | 0.22297 | 0.0 | 3.25 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.02 Other | | 0.4369 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 574320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574320 -222.03462 -222.03462 -90.832049 124.39151 -1.5923596 -395.2953 -222.03462 0 574400 -222.03912 -222.03912 -9.4897685 -1.6741183 -1.1490486 -25.646139 -222.03912 0 574500 -222.03917 -222.03917 1.4686744 6.6679433 -6.5782041 4.3162838 -222.03917 0 574600 -222.03917 -222.03917 0.13114223 0.41854745 -0.43019713 0.40507637 -222.03917 0 574700 -222.03917 -222.03917 -0.018351567 -0.027625784 0.070877931 -0.098306849 -222.03917 0 574800 -222.03917 -222.03917 0.064445865 0.012159087 0.044003064 0.13717544 -222.03917 0 574900 -222.03917 -222.03917 -0.073858699 -0.10186893 -0.12151238 0.0018052145 -222.03917 0 575000 -222.03917 -222.03917 0.027667258 0.056411043 0.062963261 -0.03637253 -222.03917 0 575100 -222.03917 -222.03917 6.9848412e-05 -0.00090893084 -0.0022595608 0.0033780369 -222.03917 0 575200 -222.03917 -222.03917 4.720138e-06 -2.1857844e-06 -8.3159553e-06 2.4662154e-05 -222.03917 0 575256 -222.03917 -222.03917 9.0689185e-08 8.1220428e-07 -2.8167773e-07 -2.58459e-07 -222.03917 0 Loop time of 9.63882 on 1 procs for 936 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.034617521 -222.039174559 -222.039174559 Force two-norm initial, final = 0.937487 3.6762e-09 Force max component initial, final = 0.873002 1.7928e-09 Final line search alpha, max atom move = 1 1.7928e-09 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3151 | 8.3151 | 8.3151 | 0.0 | 86.27 Neigh | 0.35599 | 0.35599 | 0.35599 | 0.0 | 3.69 Comm | 0.2154 | 0.2154 | 0.2154 | 0.0 | 2.23 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.022273 | 0.022273 | 0.022273 | 0.0 | 0.23 Other | | 0.7297 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 575256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575256 -222.12715 -222.12715 -89.596404 91.94675 4.8461527 -365.58211 -222.12715 0 575300 -222.13091 -222.13091 -2.6301691 -39.646816 -21.101471 52.857779 -222.13091 0 575400 -222.13113 -222.13113 0.52669362 2.1691602 -1.7233026 1.1342233 -222.13113 0 575500 -222.13114 -222.13114 0.28435465 0.092411766 0.15915145 0.60150074 -222.13114 0 575600 -222.13114 -222.13114 0.39666389 0.33734565 0.93569671 -0.083050698 -222.13114 0 575700 -222.13114 -222.13114 0.054736749 0.18644079 -0.28353083 0.26130029 -222.13114 0 575800 -222.13114 -222.13114 0.001317786 0.0010588606 0.0042107639 -0.0013162665 -222.13114 0 575900 -222.13114 -222.13114 -4.8802197e-05 -7.3047692e-05 -1.7000139e-05 -5.6358761e-05 -222.13114 0 576000 -222.13114 -222.13114 2.9317027e-07 -2.136659e-07 8.0303757e-07 2.9013913e-07 -222.13114 0 576100 -222.13114 -222.13114 3.3212662e-10 -5.2831968e-09 -1.163151e-08 1.7911087e-08 -222.13114 0 576200 -222.13114 -222.13114 -1.5437235e-10 -7.0048078e-10 7.7186819e-10 -5.3450446e-10 -222.13114 0 Loop time of 9.68499 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 = -222.127154228 -222.131141006 -222.131141006 Force two-norm initial, final = 0.85386 2.86562e-12 Force max component initial, final = 0.807157 1.70384e-12 Final line search alpha, max atom move = 1 1.70384e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5789 | 8.5789 | 8.5789 | 0.0 | 88.58 Neigh | 0.37664 | 0.37664 | 0.37664 | 0.0 | 3.89 Comm | 0.21642 | 0.21642 | 0.21642 | 0.0 | 2.23 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0019457 | 0.0019457 | 0.0019457 | 0.0 | 0.02 Other | | 0.5108 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 576200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576200 -222.20502 -222.20502 -88.019937 45.661715 16.250039 -325.97157 -222.20502 0 576300 -222.208 -222.208 26.49842 9.5344249 7.1178068 62.843028 -222.208 0 576400 -222.20805 -222.20805 -0.24665673 -0.45524562 -0.023501204 -0.26122337 -222.20805 0 576500 -222.20805 -222.20805 -0.71674721 -0.38931792 -0.74903096 -1.0118928 -222.20805 0 576600 -222.20805 -222.20805 0.080781909 0.094653054 0.064143919 0.083548755 -222.20805 0 576700 -222.20805 -222.20805 0.00011782447 -0.00032538432 0.0006828722 -4.0144655e-06 -222.20805 0 576800 -222.20805 -222.20805 3.2132091e-06 -1.6297553e-06 1.2256412e-06 1.0043741e-05 -222.20805 0 576820 -222.20805 -222.20805 1.6710092e-05 9.5755413e-08 5.3123755e-05 -3.0892334e-06 -222.20805 0 Loop time of 6.55494 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.20501607 -222.208048438 -222.208048438 Force two-norm initial, final = 0.745655 1.19831e-07 Force max component initial, final = 0.719515 1.17233e-07 Final line search alpha, max atom move = 1 1.17233e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6148 | 5.6148 | 5.6148 | 0.0 | 85.66 Neigh | 0.40052 | 0.40052 | 0.40052 | 0.0 | 6.11 Comm | 0.18785 | 0.18785 | 0.18785 | 0.0 | 2.87 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.021643 | 0.021643 | 0.021643 | 0.0 | 0.33 Other | | 0.3299 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 103 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576820 -222.2615 -222.2615 -66.992368 8.8681851 31.023687 -240.86898 -222.2615 0 576900 -222.26314 -222.26314 -3.895813 -7.5746697 -11.391508 7.2787392 -222.26314 0 577000 -222.26319 -222.26319 1.2439084 2.7431094 0.73355017 0.25506561 -222.26319 0 577100 -222.26319 -222.26319 0.91109364 0.42691159 3.0097939 -0.70342457 -222.26319 0 577200 -222.26319 -222.26319 -0.020658177 0.067481802 -0.22877163 0.099315301 -222.26319 0 577300 -222.26319 -222.26319 0.025110672 0.015389286 0.027829094 0.032113637 -222.26319 0 577400 -222.26319 -222.26319 -0.0013136703 -0.0014940699 -0.00090887245 -0.0015380685 -222.26319 0 577500 -222.26319 -222.26319 0.00019217722 0.00013315206 2.9549601e-05 0.00041382998 -222.26319 0 577600 -222.26319 -222.26319 3.6717479e-09 -1.2372679e-09 6.0295844e-09 6.2229272e-09 -222.26319 0 577700 -222.26319 -222.26319 -7.8609558e-09 -1.7845574e-08 -2.4090943e-09 -3.3281994e-09 -222.26319 0 577775 -222.26319 -222.26319 -3.1018578e-10 4.0042946e-09 -3.4111375e-09 -1.5237144e-09 -222.26319 0 Loop time of 9.9546 on 1 procs for 955 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.261495055 -222.263189778 -222.263189778 Force two-norm initial, final = 0.549761 1.23814e-11 Force max component initial, final = 0.53154 8.83438e-12 Final line search alpha, max atom move = 1 8.83438e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5087 | 8.5087 | 8.5087 | 0.0 | 85.48 Neigh | 0.39964 | 0.39964 | 0.39964 | 0.0 | 4.01 Comm | 0.2951 | 0.2951 | 0.2951 | 0.0 | 2.96 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0019915 | 0.0019915 | 0.0019915 | 0.0 | 0.02 Other | | 0.7489 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 577775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577775 -222.29188 -222.29188 -21.952003 -1.0618795 47.811161 -112.60529 -222.29188 0 577800 -222.29224 -222.29224 2.3251517 2.8847832 3.5721876 0.51848426 -222.29224 0 577900 -222.2923 -222.2923 0.70327488 1.7582888 1.1494672 -0.79793133 -222.2923 0 578000 -222.2923 -222.2923 -0.39312187 0.88669303 -0.39308094 -1.6729777 -222.2923 0 578100 -222.29231 -222.29231 0.30315142 0.33737091 0.12429549 0.44778785 -222.29231 0 578200 -222.29231 -222.29231 0.06544498 0.056841072 0.050049249 0.08944462 -222.29231 0 578300 -222.29231 -222.29231 0.0053226299 -0.0054644034 0.0046879274 0.016744366 -222.29231 0 578400 -222.29231 -222.29231 0.028896104 0.019332076 0.043444683 0.023911554 -222.29231 0 578500 -222.29231 -222.29231 -0.0016578873 -0.0077659519 -0.014370119 0.017162409 -222.29231 0 578600 -222.29231 -222.29231 -1.438628e-05 -9.1929967e-05 0.00011123264 -6.2461515e-05 -222.29231 0 578700 -222.29231 -222.29231 -3.2623924e-09 5.7027784e-08 4.4892335e-08 -1.117073e-07 -222.29231 0 578800 -222.29231 -222.29231 3.3491183e-08 -8.3853503e-09 8.3775139e-09 1.0048139e-07 -222.29231 0 578832 -222.29231 -222.29231 3.7461007e-10 -2.0258724e-10 1.3300082e-09 -3.5907707e-12 -222.29231 0 Loop time of 10.7206 on 1 procs for 1057 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.291882066 -222.292305832 -222.292305832 Force two-norm initial, final = 0.27716 9.82131e-12 Force max component initial, final = 0.248445 2.93409e-12 Final line search alpha, max atom move = 1 2.93409e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3909 | 9.3909 | 9.3909 | 0.0 | 87.60 Neigh | 0.27987 | 0.27987 | 0.27987 | 0.0 | 2.61 Comm | 0.26751 | 0.26751 | 0.26751 | 0.0 | 2.50 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.0023298 | 0.0023298 | 0.0023298 | 0.0 | 0.02 Other | | 0.7796 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 62 Dangerous builds = 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 : 578832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578832 -222.29207 -222.29207 -20.817648 -87.881468 47.26726 -21.838735 -222.29207 0 578900 -222.29211 -222.29211 -1.9480272 -0.99564705 -2.7373535 -2.111081 -222.29211 0 579000 -222.29211 -222.29211 -0.083333629 -0.03172303 -0.26182543 0.043547572 -222.29211 0 579100 -222.29211 -222.29211 -0.081915525 -0.45281274 0.13327731 0.073788857 -222.29211 0 579200 -222.29211 -222.29211 0.0012095862 0.0013165951 -0.00030786341 0.0026200269 -222.29211 0 579300 -222.29211 -222.29211 -0.00024765662 -0.0021070808 0.00043027224 0.00093383874 -222.29211 0 579400 -222.29211 -222.29211 -3.2570641e-06 -4.575976e-06 -3.2567198e-06 -1.9384964e-06 -222.29211 0 579409 -222.29211 -222.29211 4.8458381e-08 -4.4578477e-07 4.9154397e-07 9.9615942e-08 -222.29211 0 Loop time of 5.75922 on 1 procs for 577 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.292072346 -222.292109956 -222.292109956 Force two-norm initial, final = 0.225826 2.47537e-09 Force max component initial, final = 0.193884 1.08428e-09 Final line search alpha, max atom move = 1 1.08428e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2206 | 5.2206 | 5.2206 | 0.0 | 90.65 Neigh | 0.024064 | 0.024064 | 0.024064 | 0.0 | 0.42 Comm | 0.042989 | 0.042989 | 0.042989 | 0.0 | 0.75 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.02 Other | | 0.4702 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579409 -222.26498 -222.26498 26.135229 -112.90735 80.924672 110.38836 -222.26498 0 579500 -222.26538 -222.26538 -1.6237441 -4.9800227 -2.1709277 2.2797181 -222.26538 0 579600 -222.2654 -222.2654 -0.23375691 -0.14238792 0.51048067 -1.0693635 -222.2654 0 579700 -222.2654 -222.2654 0.12166234 0.4513947 0.56941872 -0.65582641 -222.2654 0 579800 -222.2654 -222.2654 -0.1375598 -0.23128061 -0.03848367 -0.14291513 -222.2654 0 579900 -222.2654 -222.2654 -0.00078262875 -0.0038968317 -0.00043240908 0.0019813546 -222.2654 0 580000 -222.2654 -222.2654 -0.00024558313 0.00069196817 -0.0010321423 -0.00039657526 -222.2654 0 580100 -222.2654 -222.2654 -0.00055501245 -0.00048399852 -0.00080359042 -0.00037744839 -222.2654 0 580200 -222.2654 -222.2654 2.7269535e-07 3.0052302e-07 1.8416292e-07 3.334001e-07 -222.2654 0 580254 -222.2654 -222.2654 4.8111888e-08 1.7719464e-07 9.0056539e-08 -1.2291552e-07 -222.2654 0 Loop time of 8.6419 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 = -222.264977886 -222.265396828 -222.265396828 Force two-norm initial, final = 0.396081 5.17738e-10 Force max component initial, final = 0.249084 3.91019e-10 Final line search alpha, max atom move = 1 3.91019e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5356 | 7.5356 | 7.5356 | 0.0 | 87.20 Neigh | 0.34157 | 0.34157 | 0.34157 | 0.0 | 3.95 Comm | 0.21114 | 0.21114 | 0.21114 | 0.0 | 2.44 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0017266 | 0.0017266 | 0.0017266 | 0.0 | 0.02 Other | | 0.5516 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 580254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580254 -222.21725 -222.21725 39.757297 -161.27107 84.205337 196.33763 -222.21725 0 580300 -222.21844 -222.21844 2.9771509 3.3824587 3.2857964 2.2631977 -222.21844 0 580400 -222.21849 -222.21849 0.0015785473 -0.22334793 0.35775581 -0.12967224 -222.21849 0 580500 -222.21849 -222.21849 0.14471771 0.12160726 0.043668741 0.26887714 -222.21849 0 580600 -222.21849 -222.21849 -0.022323675 0.08372464 -0.11550058 -0.035195086 -222.21849 0 580700 -222.21849 -222.21849 -0.18021997 -0.44479193 0.0092363709 -0.10510434 -222.21849 0 580800 -222.21849 -222.21849 -0.19076286 -0.14348813 -0.27323266 -0.15556778 -222.21849 0 580900 -222.21849 -222.21849 -0.16491298 -0.31564279 -0.1719308 -0.007165332 -222.21849 0 581000 -222.21849 -222.21849 -0.019746452 -0.004182164 -0.029679982 -0.025377211 -222.21849 0 581072 -222.21849 -222.21849 0.00085941617 0.00099184622 0.0011794956 0.00040690669 -222.21849 0 Loop time of 8.39834 on 1 procs for 818 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.217250749 -222.218493529 -222.218493529 Force two-norm initial, final = 0.60009 6.63714e-06 Force max component initial, final = 0.433168 2.60207e-06 Final line search alpha, max atom move = 1 2.60207e-06 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2472 | 7.2472 | 7.2472 | 0.0 | 86.29 Neigh | 0.32892 | 0.32892 | 0.32892 | 0.0 | 3.92 Comm | 0.14872 | 0.14872 | 0.14872 | 0.0 | 1.77 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0017715 | 0.0017715 | 0.0017715 | 0.0 | 0.02 Other | | 0.6714 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 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 : 581072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581072 -222.15502 -222.15502 76.095319 -145.38524 91.834863 281.83633 -222.15502 0 581100 -222.15698 -222.15698 -6.2763167 -1.0863014 -13.932554 -3.8100951 -222.15698 0 581200 -222.15716 -222.15716 0.79390463 0.29214332 1.160474 0.92909661 -222.15716 0 581300 -222.15716 -222.15716 0.34423212 -0.04256888 0.27430544 0.8009598 -222.15716 0 581400 -222.15716 -222.15716 0.22628923 -0.60603994 0.38139519 0.90351244 -222.15716 0 581500 -222.15716 -222.15716 0.017121708 0.2313997 0.055584211 -0.23561879 -222.15716 0 581600 -222.15716 -222.15716 -0.0030155629 -0.12151732 0.21465858 -0.10218795 -222.15716 0 581700 -222.15716 -222.15716 -0.011464238 0.0059041552 -0.0042708976 -0.036025971 -222.15716 0 581800 -222.15716 -222.15716 -0.0026501159 -0.0029667168 -0.0025709355 -0.0024126956 -222.15716 0 581900 -222.15716 -222.15716 -5.1509804e-06 -6.867224e-06 -4.1758607e-06 -4.4098565e-06 -222.15716 0 582000 -222.15716 -222.15716 -1.4862078e-09 -4.8699639e-08 4.3199145e-08 1.0418705e-09 -222.15716 0 582100 -222.15716 -222.15716 4.8379284e-09 8.1001217e-09 3.8077719e-09 2.6058915e-09 -222.15716 0 582197 -222.15716 -222.15716 -1.6411145e-08 -4.5989664e-09 -3.2319842e-08 -1.2314627e-08 -222.15716 0 Loop time of 11.4374 on 1 procs for 1125 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.155018133 -222.157163273 -222.157163273 Force two-norm initial, final = 0.742167 7.72518e-11 Force max component initial, final = 0.621864 7.13151e-11 Final line search alpha, max atom move = 1 7.13151e-11 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.078 | 10.078 | 10.078 | 0.0 | 88.11 Neigh | 0.3004 | 0.3004 | 0.3004 | 0.0 | 2.63 Comm | 0.2989 | 0.2989 | 0.2989 | 0.0 | 2.61 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0023677 | 0.0023677 | 0.0023677 | 0.0 | 0.02 Other | | 0.7577 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582197 -222.08609 -222.08609 70.761721 -159.31432 78.550427 293.04905 -222.08609 0 582200 -222.08639 -222.08639 -10.959017 7.4513441 -168.10652 127.77813 -222.08639 0 582300 -222.0885 -222.0885 -0.20170304 0.39679274 -0.25014983 -0.75175204 -222.0885 0 582400 -222.08851 -222.08851 0.25964343 0.008062243 -0.34787479 1.1187428 -222.08851 0 582500 -222.08851 -222.08851 0.083625924 0.22479416 0.023445966 0.0026376497 -222.08851 0 582600 -222.08851 -222.08851 -0.010242488 -0.0048648212 -0.0151992 -0.010663443 -222.08851 0 582700 -222.08851 -222.08851 0.0086067352 0.0079603578 0.0067152703 0.011144578 -222.08851 0 582702 -222.08851 -222.08851 -9.3768712e-05 0.00017162356 0.00026200485 -0.00071493455 -222.08851 0 Loop time of 5.4604 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.086090995 -222.088511361 -222.088511361 Force two-norm initial, final = 0.771968 3.09058e-06 Force max component initial, final = 0.646731 1.5776e-06 Final line search alpha, max atom move = 1 1.5776e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5027 | 4.5027 | 4.5027 | 0.0 | 82.46 Neigh | 0.41329 | 0.41329 | 0.41329 | 0.0 | 7.57 Comm | 0.12277 | 0.12277 | 0.12277 | 0.0 | 2.25 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.02 Other | | 0.4203 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 582702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582702 -222.01659 -222.01659 72.566734 -152.57168 72.554298 297.71759 -222.01659 0 582800 -222.01899 -222.01899 5.9701435 10.465207 -0.79554489 8.2407686 -222.01899 0 582900 -222.01903 -222.01903 -0.38739485 -0.47320582 -0.0013074537 -0.68767129 -222.01903 0 583000 -222.01903 -222.01903 -0.22550336 -0.19875218 -0.28001996 -0.19773793 -222.01903 0 583100 -222.01903 -222.01903 4.6686498e-05 -0.0035440314 -0.0019008438 0.0055849348 -222.01903 0 583200 -222.01903 -222.01903 -0.010540088 -0.012677071 -0.014798299 -0.0041448926 -222.01903 0 583220 -222.01903 -222.01903 -1.4404013e-05 0.00023144471 0.00039141405 -0.0006660708 -222.01903 0 Loop time of 5.5115 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.016592868 -222.019027594 -222.019027594 Force two-norm initial, final = 0.771531 2.42819e-06 Force max component initial, final = 0.657159 1.47007e-06 Final line search alpha, max atom move = 1 1.47007e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6774 | 4.6774 | 4.6774 | 0.0 | 84.87 Neigh | 0.36145 | 0.36145 | 0.36145 | 0.0 | 6.56 Comm | 0.065366 | 0.065366 | 0.065366 | 0.0 | 1.19 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.02 Other | | 0.406 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 93 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 : 583220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583220 -221.95213 -221.95213 68.340694 -136.89757 63.548391 278.37126 -221.95213 0 583300 -221.9542 -221.9542 8.5517872 13.409111 -4.0341931 16.280444 -221.9542 0 583400 -221.95422 -221.95422 -2.088866 -3.5552082 -0.71223875 -1.9991511 -221.95422 0 583500 -221.95422 -221.95422 0.0037089442 -0.012887421 0.036561069 -0.012546816 -221.95422 0 583600 -221.95422 -221.95422 -0.013028347 -0.014446402 0.005626655 -0.030265295 -221.95422 0 583700 -221.95422 -221.95422 -0.0013085039 -0.0089524935 0.0037016961 0.0013252857 -221.95422 0 583742 -221.95422 -221.95422 -0.00049497557 -0.0014663554 0.0010565418 -0.0010751131 -221.95422 0 Loop time of 5.45758 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.952129356 -221.954219465 -221.954219465 Force two-norm initial, final = 0.713916 4.66654e-06 Force max component initial, final = 0.614578 3.23864e-06 Final line search alpha, max atom move = 1 3.23864e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6542 | 4.6542 | 4.6542 | 0.0 | 85.28 Neigh | 0.32706 | 0.32706 | 0.32706 | 0.0 | 5.99 Comm | 0.13786 | 0.13786 | 0.13786 | 0.0 | 2.53 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.02 Other | | 0.3372 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 583742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583742 -221.89664 -221.89664 59.503882 -114.61659 52.553423 240.57481 -221.89664 0 583800 -221.89814 -221.89814 -0.65474905 5.6620072 -20.788577 13.162322 -221.89814 0 583900 -221.89819 -221.89819 0.37194198 0.63212891 -0.71603874 1.1997358 -221.89819 0 584000 -221.89819 -221.89819 -0.094917705 -0.88527458 0.41787711 0.18264436 -221.89819 0 584100 -221.89819 -221.89819 0.0048686059 -0.011563461 0.096843002 -0.070673723 -221.89819 0 584200 -221.89819 -221.89819 0.087124256 0.12630156 0.22814602 -0.093074809 -221.89819 0 584300 -221.89819 -221.89819 0.00022012888 0.0013722149 0.0015740881 -0.0022859164 -221.89819 0 584400 -221.89819 -221.89819 3.8173029e-05 -0.00011715565 0.0001400589 9.1615841e-05 -221.89819 0 584500 -221.89819 -221.89819 -2.1682101e-05 5.0240055e-05 -6.837347e-06 -0.00010844901 -221.89819 0 584600 -221.89819 -221.89819 4.1731675e-09 3.3940845e-09 7.1998388e-10 8.4054343e-09 -221.89819 0 584646 -221.89819 -221.89819 -2.3556455e-09 -2.3558633e-09 -6.9626163e-10 -4.0148114e-09 -221.89819 0 Loop time of 9.18594 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.896643152 -221.898186293 -221.898186293 Force two-norm initial, final = 0.612501 1.05269e-11 Force max component initial, final = 0.531234 8.8648e-12 Final line search alpha, max atom move = 1 8.8648e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1015 | 8.1015 | 8.1015 | 0.0 | 88.19 Neigh | 0.23801 | 0.23801 | 0.23801 | 0.0 | 2.59 Comm | 0.37105 | 0.37105 | 0.37105 | 0.0 | 4.04 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.0018992 | 0.0018992 | 0.0018992 | 0.0 | 0.02 Other | | 0.4732 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 60 Dangerous builds = 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 : 584646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584646 -221.85284 -221.85284 47.397121 -87.806898 40.374044 189.62422 -221.85284 0 584700 -221.85376 -221.85376 -1.7735082 4.6676105 0.75695497 -10.74509 -221.85376 0 584800 -221.85379 -221.85379 -1.4150959 -3.0131658 -1.5250348 0.29291286 -221.85379 0 584900 -221.85379 -221.85379 -0.41850937 0.16087075 -0.1439026 -1.2724963 -221.85379 0 585000 -221.85379 -221.85379 -0.062337554 0.075741631 -0.1260527 -0.13670159 -221.85379 0 585100 -221.85379 -221.85379 -0.054591145 -0.05953221 -0.078657803 -0.025583421 -221.85379 0 585200 -221.85379 -221.85379 0.00012231089 0.00034720311 0.00046002214 -0.00044029258 -221.85379 0 585300 -221.85379 -221.85379 3.8321921e-05 -8.0708083e-05 3.0700679e-06 0.00019260378 -221.85379 0 585400 -221.85379 -221.85379 -1.6947879e-07 -1.4801062e-07 -1.7287542e-07 -1.8755034e-07 -221.85379 0 585500 -221.85379 -221.85379 4.3468044e-10 4.5811142e-09 -1.8033958e-09 -1.4736771e-09 -221.85379 0 585557 -221.85379 -221.85379 -1.5223615e-09 7.9650094e-10 -1.6714329e-09 -3.6921526e-09 -221.85379 0 Loop time of 9.25549 on 1 procs for 911 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.852839921 -221.853793989 -221.853793989 Force two-norm initial, final = 0.480032 9.25106e-12 Force max component initial, final = 0.418797 8.15393e-12 Final line search alpha, max atom move = 1 8.15393e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9337 | 7.9337 | 7.9337 | 0.0 | 85.72 Neigh | 0.16095 | 0.16095 | 0.16095 | 0.0 | 1.74 Comm | 0.40788 | 0.40788 | 0.40788 | 0.0 | 4.41 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.018214 | 0.018214 | 0.018214 | 0.0 | 0.20 Other | | 0.7344 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585557 -221.82273 -221.82273 46.54673 -43.699794 32.325118 151.01487 -221.82273 0 585600 -221.82322 -221.82322 1.6682972 1.9828323 -0.14005922 3.1621186 -221.82322 0 585700 -221.82326 -221.82326 0.69175768 0.26316356 2.4269877 -0.61487826 -221.82326 0 585800 -221.82326 -221.82326 0.19412847 0.32544771 0.22550332 0.031434376 -221.82326 0 585900 -221.82326 -221.82326 0.27179043 0.69827997 0.24769096 -0.13059965 -221.82326 0 586000 -221.82326 -221.82326 0.00072167665 -0.087527676 0.092140273 -0.002447567 -221.82326 0 586100 -221.82326 -221.82326 -0.012881803 -0.02391 -0.0016645145 -0.013070893 -221.82326 0 586200 -221.82326 -221.82326 -0.001880066 -0.0062894285 0.0035196371 -0.0028704066 -221.82326 0 586300 -221.82326 -221.82326 -0.00019898305 -0.00025874841 -0.00024876106 -8.9439694e-05 -221.82326 0 586400 -221.82326 -221.82326 -3.3346066e-08 -5.5868947e-07 -1.7251902e-06 2.1838415e-06 -221.82326 0 586445 -221.82326 -221.82326 -2.9188686e-10 -8.2400813e-10 -4.1765118e-10 3.6599872e-10 -221.82326 0 Loop time of 9.16655 on 1 procs for 888 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.822732211 -221.823257676 -221.823257676 Force two-norm initial, final = 0.361211 1.40866e-11 Force max component initial, final = 0.333572 3.33131e-12 Final line search alpha, max atom move = 1 3.33131e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8031 | 7.8031 | 7.8031 | 0.0 | 85.13 Neigh | 0.37778 | 0.37778 | 0.37778 | 0.0 | 4.12 Comm | 0.31591 | 0.31591 | 0.31591 | 0.0 | 3.45 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0018299 | 0.0018299 | 0.0018299 | 0.0 | 0.02 Other | | 0.6676 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 586445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586445 -221.80787 -221.80787 30.173876 -13.197557 18.912056 84.807127 -221.80787 0 586500 -221.80804 -221.80804 0.30833133 0.1392369 1.5449458 -0.75918873 -221.80804 0 586600 -221.80804 -221.80804 0.27513376 0.10696145 0.3221453 0.39629454 -221.80804 0 586700 -221.80804 -221.80804 0.30754878 -0.094676025 0.41786835 0.59945401 -221.80804 0 586800 -221.80804 -221.80804 0.065738502 0.13061329 -0.0052492871 0.071851499 -221.80804 0 586900 -221.80805 -221.80805 0.00041651426 0.047705916 0.021534294 -0.067990667 -221.80805 0 587000 -221.80805 -221.80805 0.00096792254 -0.00067790736 0.0019185545 0.0016631205 -221.80805 0 587100 -221.80805 -221.80805 0.00015773853 0.00045256649 9.2621424e-05 -7.1972333e-05 -221.80805 0 587104 -221.80805 -221.80805 -6.8220078e-05 7.9962631e-05 -8.573235e-05 -0.00019889051 -221.80805 0 Loop time of 6.68465 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.807867739 -221.808045198 -221.808045198 Force two-norm initial, final = 0.197792 6.92812e-07 Force max component initial, final = 0.187352 4.39381e-07 Final line search alpha, max atom move = 1 4.39381e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7578 | 5.7578 | 5.7578 | 0.0 | 86.13 Neigh | 0.25186 | 0.25186 | 0.25186 | 0.0 | 3.77 Comm | 0.16529 | 0.16529 | 0.16529 | 0.0 | 2.47 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0013533 | 0.0013533 | 0.0013533 | 0.0 | 0.02 Other | | 0.5081 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 40 Dangerous builds = 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 : 587104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587104 -221.80948 -221.80948 -1.5302852 1.1414052 -0.86288388 -4.8693769 -221.80948 0 587200 -221.80949 -221.80949 0.12192866 0.10615002 0.39598089 -0.13634492 -221.80949 0 587300 -221.80949 -221.80949 0.40106069 0.29624391 0.2598655 0.64707267 -221.80949 0 587400 -221.80949 -221.80949 0.053098316 0.034485652 -0.10000801 0.2248173 -221.80949 0 587500 -221.80949 -221.80949 -0.014458128 -0.090223066 0.0045261259 0.042322555 -221.80949 0 587600 -221.80949 -221.80949 -0.00012363599 -0.00034123441 -0.00035349621 0.00032382265 -221.80949 0 587700 -221.80949 -221.80949 -0.00056739658 -1.0275153e-05 -0.00066944582 -0.0010224688 -221.80949 0 587800 -221.80949 -221.80949 -4.6229446e-05 0.0001405058 -0.00010587712 -0.00017331701 -221.80949 0 587900 -221.80949 -221.80949 -9.2311318e-09 -1.6353249e-08 -5.023633e-09 -6.3165138e-09 -221.80949 0 588000 -221.80949 -221.80949 9.4657604e-10 5.4235059e-10 3.8517624e-10 1.9122013e-09 -221.80949 0 Loop time of 8.89054 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.809478391 -221.809488177 -221.809488177 Force two-norm initial, final = 0.0148788 1.10331e-11 Force max component initial, final = 0.0107581 4.22471e-12 Final line search alpha, max atom move = 1 4.22471e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.863 | 7.863 | 7.863 | 0.0 | 88.44 Neigh | 0.063236 | 0.063236 | 0.063236 | 0.0 | 0.71 Comm | 0.21379 | 0.21379 | 0.21379 | 0.0 | 2.40 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.02216 | 0.02216 | 0.02216 | 0.0 | 0.25 Other | | 0.7281 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588000 -221.82663 -221.82663 -18.160658 30.410289 -14.86755 -70.024713 -221.82663 0 588100 -221.82676 -221.82676 -0.46357081 -0.19105697 -0.53556742 -0.66408805 -221.82676 0 588200 -221.82676 -221.82676 0.25574217 0.63700947 -0.17548698 0.30570403 -221.82676 0 588300 -221.82676 -221.82676 -0.010325667 0.077019523 -0.019397041 -0.088599483 -221.82676 0 588400 -221.82676 -221.82676 -0.0031512381 -0.012729409 -0.013185898 0.016461593 -221.82676 0 588500 -221.82676 -221.82676 -0.00058838701 -4.8692324e-05 -0.0010668374 -0.00064963129 -221.82676 0 588579 -221.82676 -221.82676 2.9623319e-06 2.4232508e-06 -4.2732425e-06 1.0736988e-05 -221.82676 0 Loop time of 5.88198 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 = -221.826626176 -221.826764998 -221.826764998 Force two-norm initial, final = 0.175631 4.57292e-08 Force max component initial, final = 0.154708 2.3722e-08 Final line search alpha, max atom move = 1 2.3722e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1207 | 5.1207 | 5.1207 | 0.0 | 87.06 Neigh | 0.11471 | 0.11471 | 0.11471 | 0.0 | 1.95 Comm | 0.24383 | 0.24383 | 0.24383 | 0.0 | 4.15 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.021528 | 0.021528 | 0.021528 | 0.0 | 0.37 Other | | 0.381 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 588579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588579 -221.85792 -221.85792 -32.712451 60.000887 -27.124421 -131.01382 -221.85792 0 588600 -221.85835 -221.85835 -0.85134725 1.4890724 -0.25347584 -3.7896384 -221.85835 0 588700 -221.85839 -221.85839 -10.47176 -18.92186 -6.548966 -5.9444534 -221.85839 0 588800 -221.8584 -221.8584 -0.83822573 -0.81855576 -1.2582157 -0.43790575 -221.8584 0 588900 -221.8584 -221.8584 -0.12775836 -0.13693259 -0.096996647 -0.14934583 -221.8584 0 589000 -221.8584 -221.8584 -0.0016280645 -0.0012219351 -0.0022468299 -0.0014154286 -221.8584 0 589100 -221.8584 -221.8584 1.5077053e-05 -2.576987e-05 0.00012026315 -4.9262121e-05 -221.8584 0 589200 -221.8584 -221.8584 2.1005278e-06 -2.1991567e-07 6.5500987e-07 5.8664891e-06 -221.8584 0 589300 -221.8584 -221.8584 6.1410641e-08 1.8485225e-08 5.7218658e-08 1.0852804e-07 -221.8584 0 589399 -221.8584 -221.8584 5.1859216e-09 5.925341e-09 5.9875885e-09 3.6448353e-09 -221.8584 0 Loop time of 8.37995 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 = -221.85792273 -221.858398148 -221.858398148 Force two-norm initial, final = 0.330809 2.50676e-11 Force max component initial, final = 0.289437 1.32271e-11 Final line search alpha, max atom move = 1 1.32271e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3095 | 7.3095 | 7.3095 | 0.0 | 87.23 Neigh | 0.35918 | 0.35918 | 0.35918 | 0.0 | 4.29 Comm | 0.096141 | 0.096141 | 0.096141 | 0.0 | 1.15 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0016804 | 0.0016804 | 0.0016804 | 0.0 | 0.02 Other | | 0.6132 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 589399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589399 -221.90225 -221.90225 -45.715903 87.393563 -38.834235 -185.70704 -221.90225 0 589400 -221.90232 -221.90232 29.585026 49.848247 14.381617 24.525212 -221.90232 0 589500 -221.90321 -221.90321 0.56510055 0.91604695 1.624384 -0.84512934 -221.90321 0 589600 -221.90321 -221.90321 0.48260019 0.39528917 0.85595242 0.19655898 -221.90321 0 589700 -221.90321 -221.90321 0.47887549 0.097957818 0.62578819 0.71288045 -221.90321 0 589800 -221.90322 -221.90322 -0.1050685 -0.31292063 -0.21851472 0.21622984 -221.90322 0 589900 -221.90322 -221.90322 -0.024154469 -0.036260251 0.0099334923 -0.046136648 -221.90322 0 590000 -221.90322 -221.90322 -0.0090772569 -0.010470006 -0.013810858 -0.0029509069 -221.90322 0 590100 -221.90322 -221.90322 -0.0029010112 -0.0057825424 8.0563575e-05 -0.0030010547 -221.90322 0 590200 -221.90322 -221.90322 -4.6131546e-08 -2.6002677e-07 8.597007e-07 -7.3806856e-07 -221.90322 0 590300 -221.90322 -221.90322 -2.8044389e-08 -5.9322813e-08 1.0517157e-07 -1.2998193e-07 -221.90322 0 590400 -221.90322 -221.90322 2.5316287e-10 1.05882e-09 1.6484885e-10 -4.6418025e-10 -221.90322 0 590455 -221.90322 -221.90322 7.8467439e-10 6.0963479e-10 1.2952442e-09 4.4914413e-10 -221.90322 0 Loop time of 10.7065 on 1 procs for 1056 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.902249512 -221.903215327 -221.903215327 Force two-norm initial, final = 0.471156 3.42848e-12 Force max component initial, final = 0.410225 2.86097e-12 Final line search alpha, max atom move = 1 2.86097e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3312 | 9.3312 | 9.3312 | 0.0 | 87.16 Neigh | 0.29141 | 0.29141 | 0.29141 | 0.0 | 2.72 Comm | 0.22319 | 0.22319 | 0.22319 | 0.0 | 2.08 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.002255 | 0.002255 | 0.002255 | 0.0 | 0.02 Other | | 0.858 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590455 -221.95809 -221.95809 -43.109789 130.50134 -49.441548 -210.38915 -221.95809 0 590500 -221.95941 -221.95941 -5.7720186 -13.232729 2.3593358 -6.4426625 -221.95941 0 590600 -221.95946 -221.95946 1.4376302 1.5352948 1.6320579 1.1455379 -221.95946 0 590700 -221.95947 -221.95947 -1.043136 -1.2086302 -1.6338284 -0.28694924 -221.95947 0 590800 -221.95947 -221.95947 -0.062189398 -0.17640461 -0.424116 0.41395242 -221.95947 0 590900 -221.95947 -221.95947 -0.25619596 -0.0023410706 -0.41460489 -0.35164192 -221.95947 0 591000 -221.95947 -221.95947 -0.0080998542 0.00023374584 -0.0085693367 -0.015963972 -221.95947 0 591100 -221.95947 -221.95947 -0.00018271606 -0.00036773083 -0.00013849456 -4.1922791e-05 -221.95947 0 591135 -221.95947 -221.95947 3.0728925e-05 0.00019453668 -0.0001067206 4.370694e-06 -221.95947 0 Loop time of 7.12223 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 = -221.958085336 -221.959474059 -221.959474059 Force two-norm initial, final = 0.569623 4.93302e-07 Force max component initial, final = 0.464684 4.29531e-07 Final line search alpha, max atom move = 1 4.29531e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0322 | 6.0322 | 6.0322 | 0.0 | 84.70 Neigh | 0.37415 | 0.37415 | 0.37415 | 0.0 | 5.25 Comm | 0.18983 | 0.18983 | 0.18983 | 0.0 | 2.67 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0014644 | 0.0014644 | 0.0014644 | 0.0 | 0.02 Other | | 0.5243 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 100 Dangerous builds = 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 : 591135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591135 -222.02315 -222.02315 -65.70527 141.78255 -72.515784 -266.38258 -222.02315 0 591200 -222.02519 -222.02519 -9.4396028 -5.6140978 -15.427547 -7.2771633 -222.02519 0 591300 -222.02523 -222.02523 -0.42904611 -3.258746 0.10802745 1.8635802 -222.02523 0 591400 -222.02524 -222.02524 -0.51841169 -1.4165374 -1.7783697 1.639672 -222.02524 0 591500 -222.02524 -222.02524 -0.025895003 -0.040921085 -0.024591131 -0.012172793 -222.02524 0 591600 -222.02524 -222.02524 0.0013228986 0.0007057563 -8.5707688e-06 0.0032715101 -222.02524 0 591700 -222.02524 -222.02524 -0.00014482761 0.00052077243 -0.001427456 0.00047220071 -222.02524 0 591763 -222.02524 -222.02524 3.3300703e-06 -3.9096775e-05 -3.6112722e-05 8.5199708e-05 -222.02524 0 Loop time of 6.654 on 1 procs for 628 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.023152813 -222.025239297 -222.025239297 Force two-norm initial, final = 0.69898 2.36524e-07 Force max component initial, final = 0.588275 1.88172e-07 Final line search alpha, max atom move = 1 1.88172e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5381 | 5.5381 | 5.5381 | 0.0 | 83.23 Neigh | 0.48169 | 0.48169 | 0.48169 | 0.0 | 7.24 Comm | 0.16856 | 0.16856 | 0.16856 | 0.0 | 2.53 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0013878 | 0.0013878 | 0.0013878 | 0.0 | 0.02 Other | | 0.464 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 591763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591763 -222.09396 -222.09396 -84.208625 134.74091 -81.584548 -305.78224 -222.09396 0 591800 -222.09637 -222.09637 1.853565 -0.21182506 5.4739348 0.29858522 -222.09637 0 591900 -222.09652 -222.09652 0.24392657 2.2049238 0.49680114 -1.9699452 -222.09652 0 592000 -222.09652 -222.09652 -0.28955616 -1.1683838 0.10529556 0.1944198 -222.09652 0 592100 -222.09652 -222.09652 0.019227548 0.022597999 0.28624271 -0.25115807 -222.09652 0 592200 -222.09652 -222.09652 -0.0040972935 -0.00070145041 -0.012264343 0.00067391233 -222.09652 0 592269 -222.09652 -222.09652 -0.0004578103 -0.00074618337 0.001983994 -0.0026112416 -222.09652 0 Loop time of 5.27087 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 = -222.093964335 -222.096523797 -222.096523797 Force two-norm initial, final = 0.773962 7.53089e-06 Force max component initial, final = 0.675154 5.76607e-06 Final line search alpha, max atom move = 1 5.76607e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5631 | 4.5631 | 4.5631 | 0.0 | 86.57 Neigh | 0.22939 | 0.22939 | 0.22939 | 0.0 | 4.35 Comm | 0.19786 | 0.19786 | 0.19786 | 0.0 | 3.75 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.02 Other | | 0.2793 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 66 Dangerous builds = 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 : 592269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592269 -222.16395 -222.16395 -68.239068 147.9644 -74.46457 -278.21703 -222.16395 0 592300 -222.16604 -222.16604 2.3006211 26.333336 30.122509 -49.553981 -222.16604 0 592400 -222.16626 -222.16626 -0.43098242 -0.49351882 -0.15779906 -0.64162937 -222.16626 0 592500 -222.16627 -222.16627 0.3623315 0.11848716 1.4181805 -0.44967322 -222.16627 0 592600 -222.16627 -222.16627 -0.14146365 -1.4233919 0.18237814 0.81662285 -222.16627 0 592700 -222.16627 -222.16627 0.062774439 0.0067345927 0.25066081 -0.069072086 -222.16627 0 592800 -222.16627 -222.16627 0.063351119 0.090607904 0.064859168 0.034586285 -222.16627 0 592900 -222.16627 -222.16627 0.0033133762 0.0034231382 -0.0052198949 0.011736885 -222.16627 0 593000 -222.16627 -222.16627 -0.00014505982 0.0039955046 -0.0032598264 -0.0011708577 -222.16627 0 593100 -222.16627 -222.16627 -1.4445809e-07 -5.1903664e-06 1.770156e-06 2.9868361e-06 -222.16627 0 593183 -222.16627 -222.16627 3.5665835e-10 4.7089575e-10 -1.0260556e-11 6.0933985e-10 -222.16627 0 Loop time of 9.52019 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 = -222.163953071 -222.166270621 -222.166270621 Force two-norm initial, final = 0.729214 2.68133e-12 Force max component initial, final = 0.614145 1.34524e-12 Final line search alpha, max atom move = 1 1.34524e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1218 | 8.1218 | 8.1218 | 0.0 | 85.31 Neigh | 0.32535 | 0.32535 | 0.32535 | 0.0 | 3.42 Comm | 0.34645 | 0.34645 | 0.34645 | 0.0 | 3.64 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.0019479 | 0.0019479 | 0.0019479 | 0.0 | 0.02 Other | | 0.7243 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 114 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 : 593183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593183 -222.22561 -222.22561 -59.153406 143.98161 -76.458004 -244.98382 -222.22561 0 593200 -222.22716 -222.22716 -5.7451473 -6.4977322 -6.9218105 -3.8158992 -222.22716 0 593300 -222.22745 -222.22745 -0.60659775 3.9479943 -1.8882561 -3.8795315 -222.22745 0 593400 -222.22746 -222.22746 -0.27269956 -0.28615907 -0.4246495 -0.10729012 -222.22746 0 593500 -222.22746 -222.22746 0.029131014 0.18418688 0.013765368 -0.1105592 -222.22746 0 593600 -222.22746 -222.22746 0.0081474736 0.0025906849 0.013032146 0.0088195901 -222.22746 0 593625 -222.22746 -222.22746 -0.0014513871 0.0005037345 -0.0031021373 -0.0017557584 -222.22746 0 Loop time of 4.69144 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 = -222.22560748 -222.227458941 -222.227458941 Force two-norm initial, final = 0.662096 7.99356e-06 Force max component initial, final = 0.54068 6.84638e-06 Final line search alpha, max atom move = 1 6.84638e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9225 | 3.9225 | 3.9225 | 0.0 | 83.61 Neigh | 0.24776 | 0.24776 | 0.24776 | 0.0 | 5.28 Comm | 0.074075 | 0.074075 | 0.074075 | 0.0 | 1.58 Output | 0.020491 | 0.020491 | 0.020491 | 0.0 | 0.44 Modify | 0.021225 | 0.021225 | 0.021225 | 0.0 | 0.45 Other | | 0.4054 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593625 -222.27141 -222.27141 -36.101276 144.64632 -72.444672 -180.50547 -222.27141 0 593700 -222.27245 -222.27245 4.6361776 4.0627731 7.1498376 2.695922 -222.27245 0 593800 -222.27247 -222.27247 0.2619313 -0.86331557 1.805826 -0.15671652 -222.27247 0 593900 -222.27247 -222.27247 1.3727704 -0.12202282 1.6107267 2.6296072 -222.27247 0 594000 -222.27247 -222.27247 -0.057561072 0.012506111 -0.029601971 -0.15558736 -222.27247 0 594100 -222.27247 -222.27247 0.016299414 0.017833102 0.018461341 0.012603799 -222.27247 0 594200 -222.27247 -222.27247 -6.9196268e-05 0.0010267139 -0.0017348298 0.00050052709 -222.27247 0 594300 -222.27247 -222.27247 5.1566245e-06 5.0384686e-06 6.0593235e-06 4.3720814e-06 -222.27247 0 594400 -222.27247 -222.27247 -2.0471665e-09 -1.1273714e-08 9.518525e-09 -4.3863107e-09 -222.27247 0 594500 -222.27247 -222.27247 7.862823e-10 5.9233336e-09 1.286155e-09 -4.8506417e-09 -222.27247 0 594543 -222.27247 -222.27247 -1.7664225e-09 -4.5458752e-09 -1.8748157e-10 -5.6591078e-10 -222.27247 0 Loop time of 9.29163 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.271405099 -222.272470321 -222.272470321 Force two-norm initial, final = 0.543547 1.13796e-11 Force max component initial, final = 0.398311 1.00272e-11 Final line search alpha, max atom move = 1 1.00272e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.117 | 8.117 | 8.117 | 0.0 | 87.36 Neigh | 0.21969 | 0.21969 | 0.21969 | 0.0 | 2.36 Comm | 0.19267 | 0.19267 | 0.19267 | 0.0 | 2.07 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.0018897 | 0.0018897 | 0.0018897 | 0.0 | 0.02 Other | | 0.76 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 594543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594543 -222.29558 -222.29558 -29.149148 92.764035 -66.526616 -113.68486 -222.29558 0 594600 -222.29594 -222.29594 2.2619996 3.8337462 3.3056611 -0.35340839 -222.29594 0 594700 -222.29596 -222.29596 0.59975751 0.091230494 1.3280788 0.37996326 -222.29596 0 594800 -222.29596 -222.29596 0.26960061 0.68551687 0.50278992 -0.37950495 -222.29596 0 594900 -222.29596 -222.29596 0.00026712579 4.3579017e-06 0.0052554697 -0.0044584502 -222.29596 0 595000 -222.29596 -222.29596 -0.010901909 -0.0077792556 -0.015883046 -0.0090434258 -222.29596 0 595100 -222.29596 -222.29596 -0.00013011883 -0.0002063017 -0.00015460685 -2.9447941e-05 -222.29596 0 595200 -222.29596 -222.29596 -1.5598312e-05 -1.3441872e-05 -7.309361e-06 -2.6043704e-05 -222.29596 0 595300 -222.29596 -222.29596 2.0604432e-08 8.2772154e-07 -2.0951316e-07 -5.5639508e-07 -222.29596 0 595400 -222.29596 -222.29596 -5.0964277e-09 -1.3277875e-08 -7.7016384e-09 5.69023e-09 -222.29596 0 595500 -222.29596 -222.29596 4.7281767e-09 1.3504849e-08 -3.2105447e-10 1.0007357e-09 -222.29596 0 595600 -222.29596 -222.29596 -7.5437327e-10 -2.2792304e-09 -6.838372e-10 6.9994783e-10 -222.29596 0 595631 -222.29596 -222.29596 6.0573525e-09 4.5500146e-10 8.1370701e-09 9.5799858e-09 -222.29596 0 Loop time of 10.9479 on 1 procs for 1088 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.295582151 -222.295958859 -222.295958859 Force two-norm initial, final = 0.359645 2.79527e-11 Force max component initial, final = 0.250833 2.11384e-11 Final line search alpha, max atom move = 1 2.11384e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4601 | 9.4601 | 9.4601 | 0.0 | 86.41 Neigh | 0.26995 | 0.26995 | 0.26995 | 0.0 | 2.47 Comm | 0.33408 | 0.33408 | 0.33408 | 0.0 | 3.05 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0023594 | 0.0023594 | 0.0023594 | 0.0 | 0.02 Other | | 0.881 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 595631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595631 -222.29236 -222.29236 -2.8720111 45.454361 -48.482473 -5.5879215 -222.29236 0 595700 -222.29241 -222.29241 0.76481108 1.6100503 0.022657327 0.66172565 -222.29241 0 595800 -222.29241 -222.29241 -0.37745841 -0.031975598 -0.0074889127 -1.0929107 -222.29241 0 595900 -222.29242 -222.29242 -0.34780502 -0.21164744 -0.30001639 -0.53175125 -222.29242 0 596000 -222.29242 -222.29242 0.077901741 -0.06412106 0.40557982 -0.10775354 -222.29242 0 596100 -222.29242 -222.29242 -0.0014945058 -0.0035745861 0.0015239375 -0.0024328688 -222.29242 0 596200 -222.29242 -222.29242 -0.003598276 -0.0036439991 -0.0040654396 -0.0030853893 -222.29242 0 596239 -222.29242 -222.29242 -6.6738786e-05 -0.00070668061 0.00081070984 -0.00030424559 -222.29242 0 Loop time of 6.10355 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 = -222.292356187 -222.292417829 -222.292417829 Force two-norm initial, final = 0.148471 3.49241e-06 Force max component initial, final = 0.106963 1.78874e-06 Final line search alpha, max atom move = 1 1.78874e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4844 | 5.4844 | 5.4844 | 0.0 | 89.86 Neigh | 0.085521 | 0.085521 | 0.085521 | 0.0 | 1.40 Comm | 0.097848 | 0.097848 | 0.097848 | 0.0 | 1.60 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.02 Other | | 0.4342 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 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 : 596239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596239 -222.26011 -222.26011 45.699133 20.296153 -33.392967 150.19421 -222.26011 0 596300 -222.26072 -222.26072 13.343807 12.730354 4.7833783 22.517689 -222.26072 0 596400 -222.26074 -222.26074 -0.042909175 -0.034016888 -0.020344921 -0.074365715 -222.26074 0 596500 -222.26074 -222.26074 0.64487233 0.014463949 1.0173671 0.90278596 -222.26074 0 596600 -222.26074 -222.26074 0.361269 0.029030551 0.28772713 0.76704931 -222.26074 0 596700 -222.26074 -222.26074 0.10010352 0.28726664 -0.011943941 0.024987856 -222.26074 0 596800 -222.26074 -222.26074 0.0018656979 0.0069319039 -0.00291237 0.0015775597 -222.26074 0 596900 -222.26074 -222.26074 8.2648584e-06 5.4166684e-06 -1.0163315e-05 2.9541222e-05 -222.26074 0 597000 -222.26074 -222.26074 5.4539356e-10 -5.8387633e-08 -6.3051761e-08 1.2307557e-07 -222.26074 0 597044 -222.26074 -222.26074 8.4013302e-09 -1.5827793e-09 3.7148916e-09 2.3071878e-08 -222.26074 0 Loop time of 8.70359 on 1 procs for 805 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.260108088 -222.260743166 -222.260743166 Force two-norm initial, final = 0.350485 5.51991e-11 Force max component initial, final = 0.331359 5.08987e-11 Final line search alpha, max atom move = 1 5.08987e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5894 | 7.5894 | 7.5894 | 0.0 | 87.20 Neigh | 0.26817 | 0.26817 | 0.26817 | 0.0 | 3.08 Comm | 0.1989 | 0.1989 | 0.1989 | 0.0 | 2.29 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.02 Other | | 0.6451 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 68 Dangerous builds = 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 : 597044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597044 -222.20129 -222.20129 72.373222 -26.589611 -18.62968 262.33896 -222.20129 0 597100 -222.20308 -222.20308 7.1509247 3.9476314 13.06397 4.4411733 -222.20308 0 597200 -222.20312 -222.20312 0.22427577 -0.72358928 0.46317139 0.93324519 -222.20312 0 597300 -222.20312 -222.20312 0.10420641 0.52979198 0.46321032 -0.68038306 -222.20312 0 597400 -222.20312 -222.20312 0.12589053 -0.35314526 0.11036706 0.62044978 -222.20312 0 597500 -222.20312 -222.20312 -0.0099261439 -0.010487326 -0.0084011127 -0.010889993 -222.20312 0 597600 -222.20312 -222.20312 -0.001065766 -0.0024413507 -0.0021552252 0.0013992779 -222.20312 0 597700 -222.20312 -222.20312 -0.0001059753 -0.00058575433 0.00047903505 -0.00021120664 -222.20312 0 597800 -222.20312 -222.20312 -9.0245194e-06 -8.9596226e-06 -9.1424432e-06 -8.9714925e-06 -222.20312 0 597890 -222.20312 -222.20312 -1.4652439e-09 -6.7289121e-08 3.1610578e-08 3.1282812e-08 -222.20312 0 Loop time of 9.22585 on 1 procs for 846 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 = -222.201289106 -222.203123557 -222.203123557 Force two-norm initial, final = 0.597998 1.81755e-10 Force max component initial, final = 0.57884 1.48513e-10 Final line search alpha, max atom move = 1 1.48513e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0736 | 8.0736 | 8.0736 | 0.0 | 87.51 Neigh | 0.29754 | 0.29754 | 0.29754 | 0.0 | 3.23 Comm | 0.21505 | 0.21505 | 0.21505 | 0.0 | 2.33 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 0.02 Other | | 0.6375 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 97 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 : 597890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597890 -222.12058 -222.12058 82.165339 -72.36298 -16.610987 335.46998 -222.12058 0 597900 -222.12303 -222.12303 -52.196408 -70.003518 -12.357314 -74.22839 -222.12303 0 598000 -222.1237 -222.1237 -3.1852916 -4.4974927 -1.5811379 -3.4772443 -222.1237 0 598100 -222.12372 -222.12372 0.57186742 0.86591445 1.2895633 -0.43987552 -222.12372 0 598200 -222.12372 -222.12372 0.50010554 0.30919978 1.3475928 -0.15647599 -222.12372 0 598300 -222.12372 -222.12372 0.17707982 -0.2192221 -0.1321205 0.88258206 -222.12372 0 598400 -222.12372 -222.12372 0.0048187411 -0.01336043 0.0048844885 0.022932165 -222.12372 0 598500 -222.12372 -222.12372 -6.9008873e-05 0.0001014077 -0.00019369659 -0.00011473774 -222.12372 0 598600 -222.12372 -222.12372 2.6690656e-07 0.00013169868 -0.00011458635 -1.6311611e-05 -222.12372 0 598647 -222.12372 -222.12372 8.169429e-07 1.1229558e-06 1.0942283e-06 2.336446e-07 -222.12372 0 Loop time of 8.49106 on 1 procs for 757 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.120584913 -222.123722723 -222.123722723 Force two-norm initial, final = 0.778729 1.17224e-08 Force max component initial, final = 0.740336 2.47917e-09 Final line search alpha, max atom move = 1 2.47917e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0983 | 7.0983 | 7.0983 | 0.0 | 83.60 Neigh | 0.47298 | 0.47298 | 0.47298 | 0.0 | 5.57 Comm | 0.29127 | 0.29127 | 0.29127 | 0.0 | 3.43 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.02192 | 0.02192 | 0.02192 | 0.0 | 0.26 Other | | 0.6063 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 124 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 : 598647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598647 -222.02553 -222.02553 98.833771 -101.33216 -3.822059 401.65554 -222.02553 0 598700 -222.02966 -222.02966 15.264809 26.34656 14.461093 4.9867736 -222.02966 0 598800 -222.02986 -222.02986 -3.9050011 -5.4304424 -1.6775164 -4.6070444 -222.02986 0 598900 -222.02987 -222.02987 0.0511455 -0.1234422 0.021034764 0.25584394 -222.02987 0 599000 -222.02987 -222.02987 0.0070918243 -0.07277738 0.069954984 0.02409787 -222.02987 0 599100 -222.02987 -222.02987 0.00028814213 -0.0026977722 0.0035219626 4.0235999e-05 -222.02987 0 599154 -222.02987 -222.02987 0.00044785933 0.0012753932 -0.0009041051 0.00097228989 -222.02987 0 Loop time of 5.86187 on 1 procs for 507 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 = -222.025525305 -222.029869356 -222.029869356 Force two-norm initial, final = 0.93819 4.12043e-06 Force max component initial, final = 0.88659 2.81657e-06 Final line search alpha, max atom move = 1 2.81657e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6892 | 4.6892 | 4.6892 | 0.0 | 79.99 Neigh | 0.54398 | 0.54398 | 0.54398 | 0.0 | 9.28 Comm | 0.18938 | 0.18938 | 0.18938 | 0.0 | 3.23 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.02 Other | | 0.438 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 599154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599154 -221.9247 -221.9247 79.549305 -166.0508 -4.2019167 408.90064 -221.9247 0 599200 -221.92935 -221.92935 2.4267392 1.7497121 3.0902498 2.4402557 -221.92935 0 599300 -221.92958 -221.92958 -0.49569855 0.21142144 0.56963317 -2.2681502 -221.92958 0 599400 -221.92958 -221.92958 -0.049030299 0.11437805 0.38591842 -0.64738736 -221.92958 0 599500 -221.92958 -221.92958 0.54938936 -0.015279975 1.1726314 0.49081664 -221.92958 0 599600 -221.92958 -221.92958 0.011102943 0.073132932 -0.023072303 -0.0167518 -221.92958 0 599700 -221.92958 -221.92958 -0.029616199 -0.043819249 -0.024142293 -0.020887057 -221.92958 0 599800 -221.92958 -221.92958 -0.062961845 -0.093766811 -0.094143908 -0.00097481643 -221.92958 0 599900 -221.92958 -221.92958 -0.00097142517 -0.00015496306 -0.0020832069 -0.00067610559 -221.92958 0 600000 -221.92958 -221.92958 -1.3926859e-06 7.8664474e-05 -0.00010635576 2.3513233e-05 -221.92958 0 600071 -221.92958 -221.92958 1.4165264e-08 -4.8244008e-07 7.6785898e-07 -2.4292311e-07 -221.92958 0 Loop time of 9.95006 on 1 procs for 917 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 = -221.924699826 -221.929582972 -221.929582972 Force two-norm initial, final = 0.998866 2.52253e-09 Force max component initial, final = 0.902823 1.69572e-09 Final line search alpha, max atom move = 1 1.69572e-09 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6407 | 8.6407 | 8.6407 | 0.0 | 86.84 Neigh | 0.31273 | 0.31273 | 0.31273 | 0.0 | 3.14 Comm | 0.17571 | 0.17571 | 0.17571 | 0.0 | 1.77 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.022613 | 0.022613 | 0.022613 | 0.0 | 0.23 Other | | 0.798 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 600071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600071 -221.88956 -221.88956 41.328626 1.7544201 -46.059405 168.29086 -221.88956 0 600100 -221.89024 -221.89024 4.6614287 10.053017 1.5518393 2.3794303 -221.89024 0 600200 -221.89031 -221.89031 -2.3834806 -2.7144286 -1.151038 -3.2849752 -221.89031 0 600300 -221.89031 -221.89031 0.2125182 0.9699689 -1.3956402 1.0632259 -221.89031 0 600400 -221.89031 -221.89031 -0.013877835 -0.0080232208 -0.016367767 -0.017242517 -221.89031 0 600500 -221.89031 -221.89031 -6.8546697e-07 9.9148634e-06 -1.1149497e-05 -8.2176696e-07 -221.89031 0 600600 -221.89031 -221.89031 -1.4280362e-08 -2.0869626e-08 7.3099079e-08 -9.5070541e-08 -221.89031 0 600695 -221.89031 -221.89031 2.0999619e-09 4.126031e-09 -7.7355276e-11 2.2512098e-09 -221.89031 0 Loop time of 6.79894 on 1 procs for 624 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.889555178 -221.890310153 -221.890310153 Force two-norm initial, final = 0.395012 1.35078e-11 Force max component initial, final = 0.371678 9.11361e-12 Final line search alpha, max atom move = 1 9.11361e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1025 | 6.1025 | 6.1025 | 0.0 | 89.76 Neigh | 0.19749 | 0.19749 | 0.19749 | 0.0 | 2.90 Comm | 0.15037 | 0.15037 | 0.15037 | 0.0 | 2.21 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0013568 | 0.0013568 | 0.0013568 | 0.0 | 0.02 Other | | 0.347 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600695 -221.78176 -221.78176 91.548965 -155.44561 -5.7008128 435.79331 -221.78176 0 600700 -221.78518 -221.78518 61.506772 106.05377 18.686678 59.779867 -221.78518 0 600800 -221.78683 -221.78683 -1.0183962 -1.2558127 -0.89181747 -0.90755846 -221.78683 0 600900 -221.78685 -221.78685 -0.0065727795 -0.056102926 0.0078362343 0.028548353 -221.78685 0 601000 -221.78685 -221.78685 -0.097040476 -0.13274501 0.0026935619 -0.16106998 -221.78685 0 601100 -221.78685 -221.78685 -0.079466809 -0.12348404 -0.080679268 -0.034237115 -221.78685 0 601200 -221.78685 -221.78685 0.0059472794 -0.0043732977 0.01188131 0.010333826 -221.78685 0 601300 -221.78685 -221.78685 -0.00075834367 0.0011425394 0.0024456962 -0.0058632666 -221.78685 0 601400 -221.78685 -221.78685 -1.7426387e-07 -9.5651179e-07 -2.7049245e-07 7.0421264e-07 -221.78685 0 601500 -221.78685 -221.78685 -2.9926333e-08 -1.0502618e-08 -2.0172141e-08 -5.9104239e-08 -221.78685 0 601600 -221.78685 -221.78685 1.4048524e-09 1.1092788e-08 -7.8462758e-10 -6.0936034e-09 -221.78685 0 601603 -221.78685 -221.78685 -8.3641601e-10 -2.2001494e-09 8.3203632e-09 -8.6294618e-09 -221.78685 0 Loop time of 10.0103 on 1 procs for 908 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 = -221.78175698 -221.786849128 -221.786849128 Force two-norm initial, final = 1.04764 2.84568e-11 Force max component initial, final = 0.962586 1.90581e-11 Final line search alpha, max atom move = 1 1.90581e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7652 | 8.7652 | 8.7652 | 0.0 | 87.56 Neigh | 0.24065 | 0.24065 | 0.24065 | 0.0 | 2.40 Comm | 0.21646 | 0.21646 | 0.21646 | 0.0 | 2.16 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.0019946 | 0.0019946 | 0.0019946 | 0.0 | 0.02 Other | | 0.7857 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 601603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601603 -221.68654 -221.68654 91.04821 -138.3462 1.0452583 410.44558 -221.68654 0 601700 -221.69092 -221.69092 -0.51904056 2.2359431 -1.9107995 -1.8822653 -221.69092 0 601800 -221.69094 -221.69094 1.7184464 0.55319084 1.9318126 2.6703356 -221.69094 0 601900 -221.69094 -221.69094 -0.017997246 -0.61896756 -0.12613619 0.69111201 -221.69094 0 602000 -221.69094 -221.69094 0.021923546 0.036279843 -0.076525124 0.10601592 -221.69094 0 602100 -221.69094 -221.69094 0.0099845704 -0.021335739 -0.02442641 0.075715861 -221.69094 0 602200 -221.69094 -221.69094 -0.00038087422 -0.12872099 -0.029275875 0.15685424 -221.69094 0 602300 -221.69094 -221.69094 -0.006756365 0.01552379 -0.0077295911 -0.028063293 -221.69094 0 602400 -221.69094 -221.69094 3.1081807e-05 -3.6559697e-05 -0.00010396912 0.00023377423 -221.69094 0 602500 -221.69094 -221.69094 3.3114206e-09 -1.1158153e-07 4.0680633e-08 8.0835162e-08 -221.69094 0 602600 -221.69094 -221.69094 1.6464594e-07 1.732783e-07 1.2938912e-07 1.912704e-07 -221.69094 0 602700 -221.69094 -221.69094 -9.0491648e-09 -2.1855686e-09 -1.6714008e-08 -8.2479177e-09 -221.69094 0 602717 -221.69094 -221.69094 -4.425932e-11 8.4395833e-10 6.0149658e-10 -1.5782329e-09 -221.69094 0 Loop time of 12.1567 on 1 procs for 1114 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 = -221.686542261 -221.690940679 -221.690940679 Force two-norm initial, final = 0.980945 7.02951e-12 Force max component initial, final = 0.906877 3.48668e-12 Final line search alpha, max atom move = 1 3.48668e-12 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.636 | 10.636 | 10.636 | 0.0 | 87.49 Neigh | 0.30612 | 0.30612 | 0.30612 | 0.0 | 2.52 Comm | 0.24075 | 0.24075 | 0.24075 | 0.0 | 1.98 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.00 Modify | 0.018638 | 0.018638 | 0.018638 | 0.0 | 0.15 Other | | 0.9546 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 91 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602717 -221.60241 -221.60241 79.729032 -128.72373 3.0964132 364.81442 -221.60241 0 602800 -221.60583 -221.60583 0.071649449 -2.8003745 -2.7004446 5.7157675 -221.60583 0 602900 -221.60585 -221.60585 0.24454358 0.20252069 -0.59026709 1.1213771 -221.60585 0 603000 -221.60585 -221.60585 0.38530805 0.33973916 0.39782926 0.41835573 -221.60585 0 603100 -221.60585 -221.60585 -0.2003355 -0.028717733 -0.31982096 -0.2524678 -221.60585 0 603200 -221.60585 -221.60585 -0.038329321 -0.14393791 0.042611241 -0.013661291 -221.60585 0 603300 -221.60585 -221.60585 0.0062084106 -0.05892433 0.093866849 -0.016317287 -221.60585 0 603400 -221.60585 -221.60585 0.016449966 -0.0046292076 0.16282627 -0.10884717 -221.60585 0 603500 -221.60585 -221.60585 -0.016263389 0.0083820279 0.0024706195 -0.059642815 -221.60585 0 603600 -221.60585 -221.60585 -5.7264588e-05 -3.3743358e-05 -0.00022555798 8.7507573e-05 -221.60585 0 603686 -221.60585 -221.60585 -2.7779811e-06 -8.7875691e-07 -5.998931e-06 -1.4562552e-06 -221.60585 0 Loop time of 10.4442 on 1 procs for 969 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 = -221.602409447 -221.605851172 -221.605851172 Force two-norm initial, final = 0.876043 1.75365e-08 Force max component initial, final = 0.80628 1.32607e-08 Final line search alpha, max atom move = 1 1.32607e-08 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2379 | 9.2379 | 9.2379 | 0.0 | 88.45 Neigh | 0.34036 | 0.34036 | 0.34036 | 0.0 | 3.26 Comm | 0.28372 | 0.28372 | 0.28372 | 0.0 | 2.72 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.018368 | 0.018368 | 0.018368 | 0.0 | 0.18 Other | | 0.5635 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 603686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603686 -221.53133 -221.53133 79.487658 -99.100648 8.7777936 328.78583 -221.53133 0 603700 -221.53352 -221.53352 -73.821028 -114.80403 -76.307467 -30.351585 -221.53352 0 603800 -221.53394 -221.53394 -0.63194027 -1.1621495 -0.24035544 -0.49331591 -221.53394 0 603900 -221.53395 -221.53395 0.47490811 0.37566634 0.98225638 0.066801609 -221.53395 0 604000 -221.53395 -221.53395 -0.11601412 -0.61351439 0.82232486 -0.55685281 -221.53395 0 604100 -221.53395 -221.53395 0.12767096 0.45923944 0.041572547 -0.1177991 -221.53395 0 604200 -221.53395 -221.53395 -0.13765427 -0.051212739 -0.31906876 -0.042681304 -221.53395 0 604300 -221.53395 -221.53395 0.0073828955 -0.15277675 -0.04410574 0.21903118 -221.53395 0 604400 -221.53395 -221.53395 0.073451897 -0.26293661 0.23509824 0.24819407 -221.53395 0 604500 -221.53395 -221.53395 -0.00056676087 -0.0011268167 -0.00056573509 -7.7308523e-06 -221.53395 0 604600 -221.53395 -221.53395 -4.1926352e-05 3.4642208e-05 -0.00027534448 0.00011492322 -221.53395 0 604700 -221.53395 -221.53395 -3.5574061e-05 -1.2789009e-05 1.1758247e-06 -9.5108999e-05 -221.53395 0 604800 -221.53395 -221.53395 -3.5830423e-08 3.2358025e-08 -9.0477735e-08 -4.9371558e-08 -221.53395 0 604900 -221.53395 -221.53395 4.6181062e-10 5.5687577e-10 1.1135356e-09 -2.8497952e-10 -221.53395 0 604963 -221.53395 -221.53395 1.8556143e-10 3.5512264e-10 1.3912252e-10 6.2439118e-11 -221.53395 0 Loop time of 13.7825 on 1 procs for 1277 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 = -221.531327029 -221.533952731 -221.533952731 Force two-norm initial, final = 0.776777 1.26087e-12 Force max component initial, final = 0.726837 7.85351e-13 Final line search alpha, max atom move = 1 7.85351e-13 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.22 | 12.22 | 12.22 | 0.0 | 88.66 Neigh | 0.32864 | 0.32864 | 0.32864 | 0.0 | 2.38 Comm | 0.27327 | 0.27327 | 0.27327 | 0.0 | 1.98 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.00 Modify | 0.023735 | 0.023735 | 0.023735 | 0.0 | 0.17 Other | | 0.9365 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 95 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604963 -221.47487 -221.47487 63.702846 -79.091066 8.3002781 261.89933 -221.47487 0 605000 -221.47642 -221.47642 -2.110472 -5.1297004 1.6938532 -2.8955687 -221.47642 0 605100 -221.47653 -221.47653 -1.3980518 -6.4848529 -3.6930565 5.9837539 -221.47653 0 605200 -221.47653 -221.47653 -0.038331923 -0.19625999 0.062367361 0.018896855 -221.47653 0 605300 -221.47653 -221.47653 0.022575005 0.021699671 0.021209411 0.024815933 -221.47653 0 605400 -221.47653 -221.47653 -0.00010156519 -0.00060928693 -0.00028629367 0.00059088502 -221.47653 0 605500 -221.47653 -221.47653 -1.2299642e-05 -2.3050677e-05 -3.408841e-06 -1.0439409e-05 -221.47653 0 605600 -221.47653 -221.47653 -4.9440744e-09 1.3797994e-08 -2.4783181e-08 -3.8470369e-09 -221.47653 0 605662 -221.47653 -221.47653 1.1599212e-09 -5.3508699e-10 -1.5550903e-09 5.569941e-09 -221.47653 0 Loop time of 7.70061 on 1 procs for 699 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 = -221.474868333 -221.476528933 -221.476528933 Force two-norm initial, final = 0.61887 1.35245e-11 Force max component initial, final = 0.579117 1.23158e-11 Final line search alpha, max atom move = 1 1.23158e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7708 | 6.7708 | 6.7708 | 0.0 | 87.93 Neigh | 0.39332 | 0.39332 | 0.39332 | 0.0 | 5.11 Comm | 0.10935 | 0.10935 | 0.10935 | 0.0 | 1.42 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0014882 | 0.0014882 | 0.0014882 | 0.0 | 0.02 Other | | 0.4254 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605662 -221.43403 -221.43403 32.516692 -81.835811 -3.7343339 183.12022 -221.43403 0 605700 -221.4348 -221.4348 -2.2331974 -0.94404615 -3.9219546 -1.8335914 -221.4348 0 605800 -221.43484 -221.43484 0.1870438 -0.76013262 1.319941 0.0013229756 -221.43484 0 605900 -221.43485 -221.43485 0.28378832 -0.28728158 0.0519067 1.0867398 -221.43485 0 606000 -221.43485 -221.43485 -0.13041252 -0.3368601 -0.084323889 0.029946447 -221.43485 0 606100 -221.43485 -221.43485 0.012065706 0.0086863064 0.078216917 -0.050706105 -221.43485 0 606147 -221.43485 -221.43485 0.026080189 0.028152442 0.019309615 0.030778511 -221.43485 0 Loop time of 5.35207 on 1 procs for 485 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.434027913 -221.43484594 -221.43484594 Force two-norm initial, final = 0.452694 0.00010517 Force max component initial, final = 0.405002 6.80678e-05 Final line search alpha, max atom move = 1 6.80678e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6016 | 4.6016 | 4.6016 | 0.0 | 85.98 Neigh | 0.19469 | 0.19469 | 0.19469 | 0.0 | 3.64 Comm | 0.14137 | 0.14137 | 0.14137 | 0.0 | 2.64 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.02 Other | | 0.413 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606147 -221.40977 -221.40977 41.169072 -19.58147 7.2465595 135.84213 -221.40977 0 606200 -221.41013 -221.41013 -1.0279125 -4.5343082 2.8959702 -1.4453996 -221.41013 0 606300 -221.41015 -221.41015 0.12179501 -0.060054669 0.01513403 0.41030567 -221.41015 0 606400 -221.41015 -221.41015 0.021850554 0.16676347 -0.11814382 0.016932012 -221.41015 0 606500 -221.41015 -221.41015 0.058429866 0.40175876 -0.031150694 -0.19531847 -221.41015 0 606600 -221.41015 -221.41015 -0.030200248 -0.006101454 -0.04033483 -0.044164459 -221.41015 0 606700 -221.41015 -221.41015 -5.2962096e-06 -3.8836024e-05 -1.0675168e-05 3.3622564e-05 -221.41015 0 606800 -221.41015 -221.41015 -9.4318318e-06 -2.0224307e-05 -7.2437961e-06 -8.2739217e-07 -221.41015 0 606847 -221.41015 -221.41015 1.2392993e-07 1.2070684e-07 2.019135e-07 4.9169444e-08 -221.41015 0 Loop time of 7.58293 on 1 procs for 700 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.409767403 -221.410149549 -221.410149549 Force two-norm initial, final = 0.309537 6.79496e-10 Force max component initial, final = 0.300473 4.46667e-10 Final line search alpha, max atom move = 1 4.46667e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5731 | 6.5731 | 6.5731 | 0.0 | 86.68 Neigh | 0.24582 | 0.24582 | 0.24582 | 0.0 | 3.24 Comm | 0.20672 | 0.20672 | 0.20672 | 0.0 | 2.73 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0014484 | 0.0014484 | 0.0014484 | 0.0 | 0.02 Other | | 0.5556 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 606847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606847 -221.4024 -221.4024 22.265137 4.3615001 4.8231693 57.610742 -221.4024 0 606900 -221.40248 -221.40248 -2.2135625 -1.6461365 -3.5875337 -1.4070172 -221.40248 0 607000 -221.40249 -221.40249 0.37241099 0.20090825 2.5064336 -1.5901089 -221.40249 0 607100 -221.40249 -221.40249 0.01571041 0.0020811933 -0.017395179 0.062445215 -221.40249 0 607200 -221.40249 -221.40249 0.00045999165 -0.0044757372 0.0021176877 0.0037380245 -221.40249 0 607300 -221.40249 -221.40249 0.00012202353 0.00012653777 0.00010524149 0.00013429132 -221.40249 0 607400 -221.40249 -221.40249 1.170237e-06 2.776458e-06 3.870774e-06 -3.1365211e-06 -221.40249 0 607415 -221.40249 -221.40249 -1.4164117e-06 -1.2050116e-06 -1.7123497e-06 -1.3318739e-06 -221.40249 0 Loop time of 6.08146 on 1 procs for 568 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 = -221.402402779 -221.402490352 -221.402490352 Force two-norm initial, final = 0.130564 8.21912e-09 Force max component initial, final = 0.127447 3.7883e-09 Final line search alpha, max atom move = 1 3.7883e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4803 | 5.4803 | 5.4803 | 0.0 | 90.12 Neigh | 0.094857 | 0.094857 | 0.094857 | 0.0 | 1.56 Comm | 0.06381 | 0.06381 | 0.06381 | 0.0 | 1.05 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.01 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.02 Other | | 0.4409 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 607415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607415 -221.41171 -221.41171 -10.033395 13.0605 -0.97041783 -42.190269 -221.41171 0 607500 -221.41177 -221.41177 1.5043466 1.4272647 3.1270548 -0.041279766 -221.41177 0 607600 -221.41177 -221.41177 0.24843057 0.26441101 0.12864536 0.35223534 -221.41177 0 607700 -221.41177 -221.41177 -0.039327483 -0.09498416 0.050476549 -0.073474839 -221.41177 0 607776 -221.41177 -221.41177 0.0023161384 0.0030815854 0.0021300804 0.0017367494 -221.41177 0 Loop time of 3.85028 on 1 procs for 361 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 = -221.411713846 -221.411768322 -221.411768322 Force two-norm initial, final = 0.100361 1.66936e-05 Force max component initial, final = 0.0933396 6.81721e-06 Final line search alpha, max atom move = 1 6.81721e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4636 | 3.4636 | 3.4636 | 0.0 | 89.96 Neigh | 0.12873 | 0.12873 | 0.12873 | 0.0 | 3.34 Comm | 0.015778 | 0.015778 | 0.015778 | 0.0 | 0.41 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.02 Other | | 0.2413 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 607776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607776 -221.43687 -221.43687 -20.415437 48.865065 2.168308 -112.27968 -221.43687 0 607800 -221.43716 -221.43716 1.5143232 1.733312 2.0091193 0.80053825 -221.43716 0 607900 -221.43719 -221.43719 -0.13952852 1.5660105 -4.6510527 2.6664567 -221.43719 0 608000 -221.43719 -221.43719 0.22034892 0.19050411 0.47050195 4.0715925e-05 -221.43719 0 608100 -221.43719 -221.43719 0.19096181 0.16858704 0.10135606 0.30294233 -221.43719 0 608200 -221.43719 -221.43719 -0.098760009 -0.022991813 -0.13229025 -0.14099797 -221.43719 0 608300 -221.43719 -221.43719 -0.067820843 -0.036356136 -0.10292299 -0.064183402 -221.43719 0 608400 -221.43719 -221.43719 -0.065604492 -0.016497745 -0.11033145 -0.069984283 -221.43719 0 608455 -221.43719 -221.43719 0.013546101 -0.0099845537 0.018554552 0.032068306 -221.43719 0 Loop time of 7.45339 on 1 procs for 679 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.436865933 -221.437191655 -221.437191655 Force two-norm initial, final = 0.276576 9.87577e-05 Force max component initial, final = 0.248393 7.09464e-05 Final line search alpha, max atom move = 1 7.09464e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.401 | 6.401 | 6.401 | 0.0 | 85.88 Neigh | 0.26135 | 0.26135 | 0.26135 | 0.0 | 3.51 Comm | 0.11188 | 0.11188 | 0.11188 | 0.0 | 1.50 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.021771 | 0.021771 | 0.021771 | 0.0 | 0.29 Other | | 0.6572 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608455 -221.4794 -221.4794 -39.285091 78.194154 -10.371056 -185.67837 -221.4794 0 608500 -221.48023 -221.48023 -1.1671262 -20.32459 9.6041214 7.2190896 -221.48023 0 608600 -221.48028 -221.48028 0.09988994 -2.4928564 -2.1819949 4.9745211 -221.48028 0 608700 -221.48029 -221.48029 -1.0382483 0.25258462 -1.3735613 -1.9937683 -221.48029 0 608800 -221.48029 -221.48029 1.068518 1.1039288 0.21825737 1.8833679 -221.48029 0 608900 -221.48029 -221.48029 -0.12226343 -0.087589574 -0.25680169 -0.022399016 -221.48029 0 609000 -221.48029 -221.48029 -0.011909088 -0.006039477 -0.034045565 0.0043577784 -221.48029 0 609100 -221.48029 -221.48029 -0.0011495633 -0.00085154534 -0.0020570212 -0.00054012329 -221.48029 0 609200 -221.48029 -221.48029 1.3963204e-05 0.00034370117 -0.00051386972 0.00021205816 -221.48029 0 609300 -221.48029 -221.48029 -2.0582985e-09 -9.0355065e-10 7.1420219e-09 -1.2413367e-08 -221.48029 0 609321 -221.48029 -221.48029 -6.4709584e-09 -4.7613281e-08 5.1621073e-08 -2.3420667e-08 -221.48029 0 Loop time of 9.49278 on 1 procs for 866 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 = -221.479399639 -221.480289632 -221.480289632 Force two-norm initial, final = 0.455429 1.71367e-10 Force max component initial, final = 0.41074 1.14181e-10 Final line search alpha, max atom move = 1 1.14181e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2783 | 8.2783 | 8.2783 | 0.0 | 87.21 Neigh | 0.48288 | 0.48288 | 0.48288 | 0.0 | 5.09 Comm | 0.19991 | 0.19991 | 0.19991 | 0.0 | 2.11 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0020385 | 0.0020385 | 0.0020385 | 0.0 | 0.02 Other | | 0.5293 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609321 -221.53836 -221.53836 -63.377554 84.774823 -17.591172 -257.31631 -221.53836 0 609400 -221.54 -221.54 -4.724953 -3.7920226 -7.2851805 -3.0976558 -221.54 0 609500 -221.54006 -221.54006 0.29264671 0.082976234 0.60798955 0.18697436 -221.54006 0 609600 -221.54006 -221.54006 0.15103416 0.10879227 -0.36764723 0.71195744 -221.54006 0 609700 -221.54006 -221.54006 0.013362149 -0.013299011 0.061220194 -0.0078347344 -221.54006 0 609800 -221.54006 -221.54006 -0.002770905 -0.0021244897 0.0067619628 -0.012950188 -221.54006 0 609827 -221.54006 -221.54006 0.00078112015 0.0055513494 -0.001870064 -0.001337925 -221.54006 0 Loop time of 5.80543 on 1 procs for 506 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 = -221.538358357 -221.540059704 -221.540059704 Force two-norm initial, final = 0.613387 1.50098e-05 Force max component initial, final = 0.569132 1.22745e-05 Final line search alpha, max atom move = 1 1.22745e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7565 | 4.7565 | 4.7565 | 0.0 | 81.93 Neigh | 0.49929 | 0.49929 | 0.49929 | 0.0 | 8.60 Comm | 0.20471 | 0.20471 | 0.20471 | 0.0 | 3.53 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.02 Other | | 0.3437 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609827 -221.61182 -221.61182 -77.720028 92.282908 -8.5880703 -316.85492 -221.61182 0 609900 -221.61433 -221.61433 2.0536693 -9.8467603 8.0436376 7.9641307 -221.61433 0 610000 -221.61444 -221.61444 2.6584276 -0.29936233 9.4826265 -1.2079813 -221.61444 0 610100 -221.61444 -221.61444 -0.20240855 -0.19971733 -0.23541539 -0.17209293 -221.61444 0 610200 -221.61445 -221.61445 -0.14410995 -0.19057932 -0.1941938 -0.047556738 -221.61445 0 610300 -221.61445 -221.61445 0.002847497 0.0030975152 0.0029102561 0.0025347198 -221.61445 0 610400 -221.61445 -221.61445 0.00039230823 -0.00079635485 0.00082850276 0.0011447768 -221.61445 0 610417 -221.61445 -221.61445 -0.00048627832 -0.00025379891 -0.00039062936 -0.0008144067 -221.61445 0 Loop time of 6.78151 on 1 procs for 590 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 = -221.611822878 -221.61444513 -221.61444513 Force two-norm initial, final = 0.746315 2.08237e-06 Force max component initial, final = 0.700671 1.80103e-06 Final line search alpha, max atom move = 1 1.80103e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5493 | 5.5493 | 5.5493 | 0.0 | 81.83 Neigh | 0.57125 | 0.57125 | 0.57125 | 0.0 | 8.42 Comm | 0.16458 | 0.16458 | 0.16458 | 0.0 | 2.43 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.02 Other | | 0.4949 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 610417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610417 -221.69774 -221.69774 -89.281778 105.628 -7.6599211 -365.81341 -221.69774 0 610500 -221.70126 -221.70126 0.54696146 -1.5641631 2.2679244 0.93712303 -221.70126 0 610600 -221.70131 -221.70131 0.13879691 -1.3064409 1.416702 0.30612959 -221.70131 0 610700 -221.70131 -221.70131 0.10050537 1.0261753 -0.37524447 -0.34941468 -221.70131 0 610800 -221.70132 -221.70132 0.0075419936 -0.022544403 -0.67377554 0.71894592 -221.70132 0 610900 -221.70132 -221.70132 -0.0074734888 -0.047801609 0.077727732 -0.052346589 -221.70132 0 611000 -221.70132 -221.70132 -0.00060702582 0.0005060438 -0.0071905869 0.0048634656 -221.70132 0 611100 -221.70132 -221.70132 -0.00011238217 0.00015351956 0.00046892075 -0.00095958681 -221.70132 0 611167 -221.70132 -221.70132 -8.1969258e-05 -0.00011821761 -9.6543864e-06 -0.00011803578 -221.70132 0 Loop time of 8.27737 on 1 procs for 750 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.697735192 -221.701316486 -221.701316486 Force two-norm initial, final = 0.861141 3.78754e-07 Force max component initial, final = 0.808726 2.61233e-07 Final line search alpha, max atom move = 1 2.61233e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1573 | 7.1573 | 7.1573 | 0.0 | 86.47 Neigh | 0.42532 | 0.42532 | 0.42532 | 0.0 | 5.14 Comm | 0.18959 | 0.18959 | 0.18959 | 0.0 | 2.29 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.022432 | 0.022432 | 0.022432 | 0.0 | 0.27 Other | | 0.4825 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 611167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611167 -221.79372 -221.79372 -97.933296 113.67824 -5.1876499 -402.29048 -221.79372 0 611200 -221.79787 -221.79787 -14.707689 -9.0766815 -23.142123 -11.904263 -221.79787 0 611300 -221.79813 -221.79813 -3.3654909 -0.043508569 1.1810014 -11.233966 -221.79813 0 611400 -221.79815 -221.79815 -0.73523228 -0.15952674 -3.0823142 1.0361441 -221.79815 0 611500 -221.79815 -221.79815 1.5566556 0.51818403 1.0636867 3.0880962 -221.79815 0 611600 -221.79816 -221.79816 0.57510774 1.0803824 0.58321311 0.061727748 -221.79816 0 611700 -221.79816 -221.79816 -0.0081512729 -0.017822264 -0.0068747652 0.00024321021 -221.79816 0 611800 -221.79816 -221.79816 0.0049630807 0.032761488 -0.047055415 0.029183169 -221.79816 0 611896 -221.79816 -221.79816 0.002998433 0.001439325 0.0070763548 0.00047961917 -221.79816 0 Loop time of 8.39333 on 1 procs for 729 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 = -221.793715594 -221.798157953 -221.798157953 Force two-norm initial, final = 0.945616 1.74524e-05 Force max component initial, final = 0.889107 1.56358e-05 Final line search alpha, max atom move = 1 1.56358e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9416 | 6.9416 | 6.9416 | 0.0 | 82.70 Neigh | 0.70799 | 0.70799 | 0.70799 | 0.0 | 8.44 Comm | 0.22606 | 0.22606 | 0.22606 | 0.0 | 2.69 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0015602 | 0.0015602 | 0.0015602 | 0.0 | 0.02 Other | | 0.5159 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 175 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 : 611896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611896 -221.89656 -221.89656 -89.384768 144.36167 4.2481738 -416.76414 -221.89656 0 611900 -221.89926 -221.89926 245.49905 354.97505 417.74439 -36.222293 -221.89926 0 612000 -221.90147 -221.90147 3.2212609 1.6239735 4.354987 3.6848223 -221.90147 0 612100 -221.90151 -221.90151 0.3004538 0.13219421 -0.048248447 0.81741564 -221.90151 0 612200 -221.90151 -221.90151 -0.5373553 -0.23335379 -0.9203393 -0.45837281 -221.90151 0 612300 -221.90151 -221.90151 -0.1872353 -0.323297 -0.060333394 -0.1780755 -221.90151 0 612400 -221.90151 -221.90151 -0.012418303 0.022506588 -0.067846276 0.0080847791 -221.90151 0 612500 -221.90151 -221.90151 -0.004425965 -0.0089203647 -0.0016405862 -0.0027169441 -221.90151 0 612522 -221.90151 -221.90151 -0.00028473014 0.00065028662 0.00016746961 -0.0016719467 -221.90151 0 Loop time of 6.96883 on 1 procs for 626 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.896563259 -221.90151381 -221.90151381 Force two-norm initial, final = 0.997049 7.05768e-06 Force max component initial, final = 0.920805 3.69457e-06 Final line search alpha, max atom move = 1 3.69457e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9012 | 5.9012 | 5.9012 | 0.0 | 84.68 Neigh | 0.50076 | 0.50076 | 0.50076 | 0.0 | 7.19 Comm | 0.14519 | 0.14519 | 0.14519 | 0.0 | 2.08 Output | 0.020541 | 0.020541 | 0.020541 | 0.0 | 0.29 Modify | 0.0013442 | 0.0013442 | 0.0013442 | 0.0 | 0.02 Other | | 0.3998 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612522 -222.00161 -222.00161 -96.895814 120.31632 8.2754956 -419.27926 -222.00161 0 612600 -222.00661 -222.00661 -15.797767 -5.7533858 -31.521336 -10.118579 -222.00661 0 612700 -222.00669 -222.00669 1.6616365 0.413042 2.0869761 2.4848915 -222.00669 0 612800 -222.0067 -222.0067 -0.78113277 -0.93429696 0.056378115 -1.4654795 -222.0067 0 612900 -222.0067 -222.0067 -0.037302224 0.066808464 0.19934667 -0.37806181 -222.0067 0 613000 -222.0067 -222.0067 -0.0009811405 -5.3776082e-05 -0.0055112919 0.0026216465 -222.0067 0 613100 -222.0067 -222.0067 0.0001570804 0.0017285927 0.0011808968 -0.0024382483 -222.0067 0 613200 -222.0067 -222.0067 0.00096721828 0.0022810723 0.00080833677 -0.0001877542 -222.0067 0 613300 -222.0067 -222.0067 1.595924e-07 -1.4792876e-05 1.6378632e-05 -1.1069794e-06 -222.0067 0 613370 -222.0067 -222.0067 -1.0428085e-06 -4.1946912e-07 -1.2044986e-06 -1.5044579e-06 -222.0067 0 Loop time of 9.68197 on 1 procs for 848 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.001605047 -222.006698628 -222.006698628 Force two-norm initial, final = 0.987244 4.36511e-09 Force max component initial, final = 0.926078 3.32351e-09 Final line search alpha, max atom move = 1 3.32351e-09 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0311 | 8.0311 | 8.0311 | 0.0 | 82.95 Neigh | 0.74044 | 0.74044 | 0.74044 | 0.0 | 7.65 Comm | 0.22002 | 0.22002 | 0.22002 | 0.0 | 2.27 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.022453 | 0.022453 | 0.022453 | 0.0 | 0.23 Other | | 0.6677 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 613370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613370 -222.1017 -222.1017 -97.219268 88.818508 15.72503 -396.20134 -222.1017 0 613400 -222.10598 -222.10598 -3.2523858 0.63226525 -1.786116 -8.6033068 -222.10598 0 613500 -222.10634 -222.10634 -3.270505 3.1987273 -6.8569731 -6.153269 -222.10634 0 613600 -222.10635 -222.10635 2.9948385 2.1401371 1.0788537 5.7655246 -222.10635 0 613700 -222.10636 -222.10636 -1.5757363 -4.3390752 0.59019714 -0.9783309 -222.10636 0 613800 -222.10636 -222.10636 -0.010061152 -0.0038630837 -0.013082254 -0.013238119 -222.10636 0 613900 -222.10636 -222.10636 0.0058183751 0.0011142296 0.0083484137 0.0079924821 -222.10636 0 613996 -222.10636 -222.10636 0.00042314676 -0.0001485371 1.8720889e-05 0.0013992565 -222.10636 0 Loop time of 7.26374 on 1 procs for 626 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 = -222.101700808 -222.106358331 -222.106358331 Force two-norm initial, final = 0.920474 3.11791e-06 Force max component initial, final = 0.874843 3.09016e-06 Final line search alpha, max atom move = 1 3.09016e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7598 | 5.7598 | 5.7598 | 0.0 | 79.30 Neigh | 0.72467 | 0.72467 | 0.72467 | 0.0 | 9.98 Comm | 0.20874 | 0.20874 | 0.20874 | 0.0 | 2.87 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.02 Other | | 0.5689 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 169 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 : 613996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613996 -222.1892 -222.1892 -83.668541 62.742895 28.821184 -342.5697 -222.1892 0 614000 -222.1914 -222.1914 128.47803 56.970255 310.56092 17.902917 -222.1914 0 614100 -222.19292 -222.19292 2.7688902 0.079120308 3.0156693 5.2118809 -222.19292 0 614200 -222.19294 -222.19294 -0.50472044 -0.27166899 0.76395155 -2.0064439 -222.19294 0 614300 -222.19294 -222.19294 -0.45665945 0.0020595126 0.50283613 -1.874874 -222.19294 0 614400 -222.19295 -222.19295 0.50509316 0.63971064 0.26771737 0.60785148 -222.19295 0 614500 -222.19295 -222.19295 -0.022491218 -0.073229365 -0.043010802 0.048766512 -222.19295 0 614600 -222.19295 -222.19295 -0.00062445642 -0.00025697337 -0.00033199488 -0.001284401 -222.19295 0 614700 -222.19295 -222.19295 4.7783524e-05 -0.0015164594 0.0049440983 -0.0032842883 -222.19295 0 614800 -222.19295 -222.19295 1.3405261e-06 -8.4131512e-06 1.1629333e-05 8.0539644e-07 -222.19295 0 614900 -222.19295 -222.19295 1.1011052e-07 1.6046313e-07 2.8567648e-07 -1.1580804e-07 -222.19295 0 615000 -222.19295 -222.19295 -1.4172572e-09 -1.6281851e-09 -2.0502702e-09 -5.7331635e-10 -222.19295 0 615042 -222.19295 -222.19295 1.800108e-09 1.7732673e-09 5.7821049e-09 -2.1550484e-09 -222.19295 0 Loop time of 11.5018 on 1 procs for 1046 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.189202359 -222.192945697 -222.192945697 Force two-norm initial, final = 0.792221 1.44495e-11 Force max component initial, final = 0.756204 1.27603e-11 Final line search alpha, max atom move = 1 1.27603e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8677 | 9.8677 | 9.8677 | 0.0 | 85.79 Neigh | 0.46026 | 0.46026 | 0.46026 | 0.0 | 4.00 Comm | 0.32781 | 0.32781 | 0.32781 | 0.0 | 2.85 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.0022063 | 0.0022063 | 0.0022063 | 0.0 | 0.02 Other | | 0.8434 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 121 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 : 615042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615042 -222.25736 -222.25736 -64.455072 26.367289 44.544087 -264.27659 -222.25736 0 615100 -222.25943 -222.25943 -24.196963 -13.006337 -22.208651 -37.3759 -222.25943 0 615200 -222.25959 -222.25959 -2.8335204 -3.9656907 -13.760684 9.225813 -222.25959 0 615300 -222.25963 -222.25963 1.7445706 1.0212606 3.2907302 0.92172112 -222.25963 0 615400 -222.25964 -222.25964 -1.3562938 -3.3353013 -1.2539437 0.52036368 -222.25964 0 615500 -222.25964 -222.25964 0.35761142 0.27885521 0.63437994 0.15959911 -222.25964 0 615600 -222.25964 -222.25964 0.17353305 0.2918084 -0.23695155 0.4657423 -222.25964 0 615700 -222.25964 -222.25964 0.20543366 0.030034312 0.10178041 0.48448626 -222.25964 0 615800 -222.25964 -222.25964 0.1223899 0.1074103 0.26133245 -0.0015730611 -222.25964 0 615900 -222.25964 -222.25964 0.018917117 -0.095270067 0.10261736 0.049404061 -222.25964 0 616000 -222.25964 -222.25964 0.01111431 -0.0057107443 -0.011550508 0.050604183 -222.25964 0 616100 -222.25964 -222.25964 0.045811914 -0.10987665 0.080563976 0.16674842 -222.25964 0 616200 -222.25964 -222.25964 0.00094739577 0.0098356386 -0.0081657511 0.0011722999 -222.25964 0 616300 -222.25964 -222.25964 8.7023078e-05 9.773419e-05 9.1231261e-05 7.2103783e-05 -222.25964 0 616400 -222.25964 -222.25964 6.1322363e-08 -1.1972694e-07 2.5856968e-08 2.7783706e-07 -222.25964 0 616428 -222.25964 -222.25964 7.2859824e-08 -1.9682409e-08 -1.3911385e-07 3.7737574e-07 -222.25964 0 Loop time of 15.9721 on 1 procs for 1386 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 = -222.257357733 -222.259639876 -222.259639876 Force two-norm initial, final = 0.610741 2.6836e-09 Force max component initial, final = 0.583218 8.3291e-10 Final line search alpha, max atom move = 1 8.3291e-10 Iterations, force evaluations = 1386 2772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.345 | 13.345 | 13.345 | 0.0 | 83.55 Neigh | 1.1978 | 1.1978 | 1.1978 | 0.0 | 7.50 Comm | 0.38231 | 0.38231 | 0.38231 | 0.0 | 2.39 Output | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.00 Modify | 0.023391 | 0.023391 | 0.023391 | 0.0 | 0.15 Other | | 1.023 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 318 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616428 -222.30067 -222.30067 -41.216623 -20.379666 61.010532 -164.28074 -222.30067 0 616500 -222.30151 -222.30151 4.2084326 4.0314139 1.2027841 7.3910997 -222.30151 0 616600 -222.30152 -222.30152 0.4158249 -0.40718721 0.43026121 1.2244007 -222.30152 0 616700 -222.30152 -222.30152 0.13566846 0.82166273 -0.29209923 -0.12255813 -222.30152 0 616800 -222.30152 -222.30152 -0.74547581 -0.69570957 -0.68697347 -0.8537444 -222.30152 0 616900 -222.30152 -222.30152 -0.076956189 -0.0050942132 -0.10996672 -0.11580764 -222.30152 0 617000 -222.30152 -222.30152 0.045204145 0.030343722 0.087658806 0.017609906 -222.30152 0 617100 -222.30152 -222.30152 -0.003279187 -0.0060179629 -0.0066144563 0.0027948581 -222.30152 0 617164 -222.30152 -222.30152 6.3323888e-06 2.4656845e-05 6.9332707e-06 -1.2592949e-05 -222.30152 0 Loop time of 7.9699 on 1 procs for 736 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 = -222.300669149 -222.301524253 -222.301524253 Force two-norm initial, final = 0.399338 4.78653e-07 Force max component initial, final = 0.362467 1.16483e-07 Final line search alpha, max atom move = 1 1.16483e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8847 | 6.8847 | 6.8847 | 0.0 | 86.38 Neigh | 0.24914 | 0.24914 | 0.24914 | 0.0 | 3.13 Comm | 0.22296 | 0.22296 | 0.22296 | 0.0 | 2.80 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0017028 | 0.0017028 | 0.0017028 | 0.0 | 0.02 Other | | 0.6111 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 60 Dangerous builds = 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 : 617164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617164 -222.3144 -222.3144 -27.096593 -85.259171 74.476636 -70.507244 -222.3144 0 617200 -222.31455 -222.31455 -0.058522876 2.6547929 -0.2258433 -2.6045182 -222.31455 0 617300 -222.31456 -222.31456 0.32712578 -0.21821411 0.26154854 0.93804291 -222.31456 0 617400 -222.31456 -222.31456 0.12383105 0.28276991 0.089657544 -0.00093431543 -222.31456 0 617500 -222.31456 -222.31456 0.2367861 0.51779506 0.17387305 0.018690193 -222.31456 0 617600 -222.31456 -222.31456 0.039193715 -0.024456454 0.12696336 0.015074237 -222.31456 0 617700 -222.31456 -222.31456 0.00015465006 -0.0032359078 0.0016661831 0.0020336748 -222.31456 0 617800 -222.31456 -222.31456 5.3427352e-07 -8.2313211e-06 -1.4204429e-05 2.4038571e-05 -222.31456 0 617842 -222.31456 -222.31456 6.5680228e-06 1.7164674e-05 -1.4359297e-05 1.6898692e-05 -222.31456 0 Loop time of 7.26688 on 1 procs for 678 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.314402909 -222.314556467 -222.314556467 Force two-norm initial, final = 0.296141 6.1981e-08 Force max component initial, final = 0.188094 3.78702e-08 Final line search alpha, max atom move = 1 3.78702e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4624 | 6.4624 | 6.4624 | 0.0 | 88.93 Neigh | 0.078208 | 0.078208 | 0.078208 | 0.0 | 1.08 Comm | 0.088694 | 0.088694 | 0.088694 | 0.0 | 1.22 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.04215 | 0.04215 | 0.04215 | 0.0 | 0.58 Other | | 0.5952 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 617842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617842 -222.29952 -222.29952 -20.244242 -164.84235 71.165124 32.944504 -222.29952 0 617900 -222.29967 -222.29967 0.15819782 0.31894476 0.47285155 -0.31720285 -222.29967 0 618000 -222.29968 -222.29968 -0.0073310308 0.399348 0.68535665 -1.1066977 -222.29968 0 618100 -222.29968 -222.29968 -0.024394483 -0.069556453 0.23328466 -0.23691165 -222.29968 0 618200 -222.29968 -222.29968 -0.037832348 -0.047188144 -0.037756983 -0.028551916 -222.29968 0 618300 -222.29968 -222.29968 -0.13059696 -0.20554342 -0.045919202 -0.14032826 -222.29968 0 618400 -222.29968 -222.29968 -0.0019727527 -0.00092570493 -0.0033274342 -0.0016651189 -222.29968 0 618500 -222.29968 -222.29968 -2.3119786e-05 -3.8440935e-05 1.3728066e-05 -4.4646489e-05 -222.29968 0 618600 -222.29968 -222.29968 2.0432632e-05 2.0598634e-05 1.9274575e-05 2.1424688e-05 -222.29968 0 618700 -222.29968 -222.29968 2.4898672e-08 3.8486132e-08 1.1052779e-08 2.5157104e-08 -222.29968 0 618772 -222.29968 -222.29968 3.1542096e-09 2.133763e-09 5.1524398e-09 2.1764259e-09 -222.29968 0 Loop time of 9.90099 on 1 procs for 930 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 = -222.299517945 -222.29967875 -222.29967875 Force two-norm initial, final = 0.403904 1.63318e-11 Force max component initial, final = 0.363642 1.13639e-11 Final line search alpha, max atom move = 1 1.13639e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9394 | 8.9394 | 8.9394 | 0.0 | 90.29 Neigh | 0.11982 | 0.11982 | 0.11982 | 0.0 | 1.21 Comm | 0.18843 | 0.18843 | 0.18843 | 0.0 | 1.90 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.001987 | 0.001987 | 0.001987 | 0.0 | 0.02 Other | | 0.651 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 24 Dangerous builds = 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 : 618772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618772 -222.26183 -222.26183 43.226972 -133.65035 104.4845 158.84677 -222.26183 0 618800 -222.26256 -222.26256 6.8304438 3.2587713 -11.153011 28.385571 -222.26256 0 618900 -222.26264 -222.26264 0.13935019 -1.707717 1.6265321 0.49923544 -222.26264 0 619000 -222.26264 -222.26264 0.43429989 0.33414602 0.37638334 0.5923703 -222.26264 0 619100 -222.26264 -222.26264 -0.44840439 -0.59774039 -0.56192212 -0.18555067 -222.26264 0 619200 -222.26264 -222.26264 0.04021367 0.092471741 0.27286216 -0.24469289 -222.26264 0 619300 -222.26264 -222.26264 -0.043900152 -0.11896002 -0.15956364 0.1468232 -222.26264 0 619400 -222.26264 -222.26264 0.0019018266 0.030298001 -0.04227933 0.017686809 -222.26264 0 619500 -222.26264 -222.26264 -0.011409339 -0.01968665 -0.028039279 0.013497912 -222.26264 0 619556 -222.26264 -222.26264 -0.0064075711 0.0079969369 -0.021065152 -0.0061544977 -222.26264 0 Loop time of 8.5284 on 1 procs for 784 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.261825459 -222.262640396 -222.262640396 Force two-norm initial, final = 0.519863 5.16289e-05 Force max component initial, final = 0.3504 4.64639e-05 Final line search alpha, max atom move = 1 4.64639e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4885 | 7.4885 | 7.4885 | 0.0 | 87.81 Neigh | 0.2633 | 0.2633 | 0.2633 | 0.0 | 3.09 Comm | 0.26252 | 0.26252 | 0.26252 | 0.0 | 3.08 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.001807 | 0.001807 | 0.001807 | 0.0 | 0.02 Other | | 0.512 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619556 -222.20758 -222.20758 67.511028 -150.9407 107.33427 246.13951 -222.20758 0 619600 -222.20917 -222.20917 19.52546 20.496826 24.94021 13.139343 -222.20917 0 619700 -222.20925 -222.20925 -1.0932543 -2.1162863 -1.0840719 -0.079404684 -222.20925 0 619800 -222.20926 -222.20926 0.056573006 0.066415931 -0.022241081 0.12554417 -222.20926 0 619900 -222.20926 -222.20926 0.09390532 0.037794663 0.19049814 0.05342316 -222.20926 0 620000 -222.20926 -222.20926 0.0019391272 0.003077513 0.00085683867 0.00188303 -222.20926 0 620100 -222.20926 -222.20926 0.0024636376 -0.0045920216 -0.0028479061 0.01483084 -222.20926 0 620152 -222.20926 -222.20926 0.00027263715 0.00043241958 0.00045818809 -7.2696227e-05 -222.20926 0 Loop time of 6.59724 on 1 procs for 596 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.207576195 -222.209260051 -222.209260051 Force two-norm initial, final = 0.690765 1.51223e-06 Force max component initial, final = 0.543019 1.01081e-06 Final line search alpha, max atom move = 1 1.01081e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6084 | 5.6084 | 5.6084 | 0.0 | 85.01 Neigh | 0.32808 | 0.32808 | 0.32808 | 0.0 | 4.97 Comm | 0.23162 | 0.23162 | 0.23162 | 0.0 | 3.51 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.021546 | 0.021546 | 0.021546 | 0.0 | 0.33 Other | | 0.4074 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 620152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620152 -222.14477 -222.14477 77.55801 -155.63035 103.4822 284.82218 -222.14477 0 620200 -222.14688 -222.14688 8.487719 0.018427935 22.4563 2.9884296 -222.14688 0 620300 -222.14696 -222.14696 -0.46793728 -1.0558356 0.9415975 -1.2895738 -222.14696 0 620400 -222.14696 -222.14696 -0.7514804 -0.92778446 -0.79391428 -0.53274247 -222.14696 0 620500 -222.14696 -222.14696 -0.4683169 -0.13047422 -0.66286222 -0.61161426 -222.14696 0 620600 -222.14696 -222.14696 0.062905208 0.10271444 0.029490189 0.056510994 -222.14696 0 620700 -222.14696 -222.14696 0.0017553139 0.0053280607 -0.001070984 0.0010088651 -222.14696 0 620800 -222.14696 -222.14696 0.0053543572 -0.002780542 0.012356604 0.0064870099 -222.14696 0 620900 -222.14696 -222.14696 0.00011076305 -1.0406878e-06 0.00033554543 -2.2155822e-06 -222.14696 0 620968 -222.14696 -222.14696 -3.8437814e-06 -3.0104831e-06 -5.5894711e-06 -2.9313898e-06 -222.14696 0 Loop time of 9.03584 on 1 procs for 816 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.144773711 -222.146960976 -222.146960976 Force two-norm initial, final = 0.76524 1.55083e-08 Force max component initial, final = 0.628466 1.23337e-08 Final line search alpha, max atom move = 1 1.23337e-08 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8723 | 7.8723 | 7.8723 | 0.0 | 87.12 Neigh | 0.31854 | 0.31854 | 0.31854 | 0.0 | 3.53 Comm | 0.15208 | 0.15208 | 0.15208 | 0.0 | 1.68 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0017226 | 0.0017226 | 0.0017226 | 0.0 | 0.02 Other | | 0.6909 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 620968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620968 -222.08 -222.08 67.195402 -158.6785 85.388539 274.87617 -222.08 0 621000 -222.082 -222.082 -2.3384438 -6.9908138 2.3514177 -2.3759352 -222.082 0 621100 -222.08211 -222.08211 0.25584289 1.3438797 0.90898793 -1.485339 -222.08211 0 621200 -222.08213 -222.08213 -0.28936128 0.15764081 -0.31117858 -0.71454608 -222.08213 0 621300 -222.08213 -222.08213 -0.1302229 -0.44212503 0.26415483 -0.21269851 -222.08213 0 621400 -222.08213 -222.08213 0.0066439426 -0.041668598 -0.013294364 0.07489479 -222.08213 0 621500 -222.08213 -222.08213 0.0022442176 0.0041898995 -0.001152293 0.0036950464 -222.08213 0 621600 -222.08213 -222.08213 6.4081989e-05 0.00011607091 1.8337637e-05 5.7837416e-05 -222.08213 0 621700 -222.08213 -222.08213 -3.8155627e-05 -4.8316013e-05 -3.3662296e-05 -3.2488571e-05 -222.08213 0 621800 -222.08213 -222.08213 -1.5433501e-08 1.0256123e-09 -1.6294827e-08 -3.1031288e-08 -222.08213 0 621893 -222.08213 -222.08213 -1.0056773e-09 -2.4757911e-09 2.0502924e-10 -7.4626991e-10 -222.08213 0 Loop time of 10.4666 on 1 procs for 925 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 = -222.079997799 -222.082125768 -222.082125768 Force two-norm initial, final = 0.739735 7.1861e-12 Force max component initial, final = 0.606641 5.46635e-12 Final line search alpha, max atom move = 1 5.46635e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7926 | 8.7926 | 8.7926 | 0.0 | 84.01 Neigh | 0.63221 | 0.63221 | 0.63221 | 0.0 | 6.04 Comm | 0.28313 | 0.28313 | 0.28313 | 0.0 | 2.71 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0020061 | 0.0020061 | 0.0020061 | 0.0 | 0.02 Other | | 0.7564 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 156 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 : 621893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621893 -222.01869 -222.01869 64.462258 -142.51495 74.550151 261.35157 -222.01869 0 621900 -222.01998 -222.01998 3.1014565 -30.66277 10.795576 29.171563 -222.01998 0 622000 -222.02057 -222.02057 -6.6304956 -12.2641 -9.8509118 2.2235247 -222.02057 0 622100 -222.02058 -222.02058 0.15399748 1.021194 -0.64170907 0.082507454 -222.02058 0 622200 -222.02058 -222.02058 0.16696553 0.1369143 0.18726135 0.17672095 -222.02058 0 622300 -222.02058 -222.02058 0.010885534 0.011130917 0.007839042 0.013686642 -222.02058 0 622342 -222.02058 -222.02058 0.0042608801 0.0044728387 0.0057597718 0.0025500297 -222.02058 0 Loop time of 5.06089 on 1 procs for 449 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 = -222.018691772 -222.020576388 -222.020576388 Force two-norm initial, final = 0.691071 1.7208e-05 Force max component initial, final = 0.576898 1.27147e-05 Final line search alpha, max atom move = 1 1.27147e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1712 | 4.1712 | 4.1712 | 0.0 | 82.42 Neigh | 0.33619 | 0.33619 | 0.33619 | 0.0 | 6.64 Comm | 0.11967 | 0.11967 | 0.11967 | 0.0 | 2.36 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.017277 | 0.017277 | 0.017277 | 0.0 | 0.34 Other | | 0.4164 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622342 -221.96535 -221.96535 56.786361 -119.36563 61.457975 228.26674 -221.96535 0 622400 -221.96672 -221.96672 1.94505 -0.68299163 5.4475183 1.0706233 -221.96672 0 622500 -221.96677 -221.96677 1.868316 4.2933878 0.24211545 1.0694449 -221.96677 0 622600 -221.96677 -221.96677 0.053271521 -0.28156277 0.32587648 0.11550086 -221.96677 0 622700 -221.96677 -221.96677 0.0068288154 0.038510646 -0.011467385 -0.0065568148 -221.96677 0 622800 -221.96677 -221.96677 -0.00062934115 -0.029947733 -0.050806571 0.078866281 -221.96677 0 622900 -221.96677 -221.96677 0.0071634987 0.00062729382 0.0054823942 0.015380808 -221.96677 0 623000 -221.96677 -221.96677 0.0030730175 0.004377417 -0.0080332814 0.012874917 -221.96677 0 623100 -221.96677 -221.96677 -1.2696683e-05 0.0019032714 -0.00065247652 -0.0012888849 -221.96677 0 623162 -221.96677 -221.96677 7.8659054e-07 2.1810899e-06 9.4064817e-07 -7.6196645e-07 -221.96677 0 Loop time of 9.05262 on 1 procs for 820 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.965353145 -221.966772127 -221.966772127 Force two-norm initial, final = 0.596596 3.54946e-08 Force max component initial, final = 0.503957 7.33888e-09 Final line search alpha, max atom move = 1 7.33888e-09 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7289 | 7.7289 | 7.7289 | 0.0 | 85.38 Neigh | 0.42777 | 0.42777 | 0.42777 | 0.0 | 4.73 Comm | 0.22518 | 0.22518 | 0.22518 | 0.0 | 2.49 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0025933 | 0.0025933 | 0.0025933 | 0.0 | 0.03 Other | | 0.6678 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 623162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623162 -221.92299 -221.92299 45.538464 -91.439602 47.019805 181.03519 -221.92299 0 623200 -221.92383 -221.92383 0.75749794 -0.50395375 5.0888095 -2.3123619 -221.92383 0 623300 -221.92387 -221.92387 0.0055194558 -0.23729819 0.15531999 0.098536573 -221.92387 0 623400 -221.92388 -221.92388 -0.19994083 0.020178704 0.24675555 -0.86675674 -221.92388 0 623500 -221.92388 -221.92388 -0.26077321 -0.2810764 -0.12439381 -0.37684942 -221.92388 0 623600 -221.92388 -221.92388 0.026521901 0.033652781 0.036307457 0.0096054639 -221.92388 0 623700 -221.92388 -221.92388 0.00015228761 -4.5309844e-05 -2.70692e-05 0.00052924187 -221.92388 0 623800 -221.92388 -221.92388 2.0606044e-05 4.7675901e-05 3.8724216e-05 -2.4581985e-05 -221.92388 0 623900 -221.92388 -221.92388 -1.4820388e-07 -1.2453092e-07 -2.179322e-07 -1.0214851e-07 -221.92388 0 623971 -221.92388 -221.92388 1.5154071e-09 3.7701716e-09 1.0014182e-09 -2.2536851e-10 -221.92388 0 Loop time of 8.88455 on 1 procs for 809 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.922988342 -221.923875694 -221.923875694 Force two-norm initial, final = 0.469169 1.49539e-11 Force max component initial, final = 0.399745 8.32704e-12 Final line search alpha, max atom move = 1 8.32704e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6038 | 7.6038 | 7.6038 | 0.0 | 85.58 Neigh | 0.3218 | 0.3218 | 0.3218 | 0.0 | 3.62 Comm | 0.21639 | 0.21639 | 0.21639 | 0.0 | 2.44 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.043562 | 0.043562 | 0.043562 | 0.0 | 0.49 Other | | 0.6987 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623971 -221.89392 -221.89392 45.205475 -46.206843 36.836243 144.98703 -221.89392 0 624000 -221.89435 -221.89435 2.9427081 7.9331366 0.53565178 0.35933586 -221.89435 0 624100 -221.89441 -221.89441 -3.5057163 2.9424811 -8.6541489 -4.8054812 -221.89441 0 624200 -221.89441 -221.89441 -0.028935092 0.10634336 -0.18067497 -0.012473657 -221.89441 0 624300 -221.89441 -221.89441 0.0068986187 0.021962389 -0.013765852 0.012499319 -221.89441 0 624400 -221.89441 -221.89441 -0.00040861728 -0.00026017946 -0.00098143786 1.5765463e-05 -221.89441 0 624500 -221.89441 -221.89441 -3.126921e-07 -1.2533816e-05 -9.2101073e-06 2.0805847e-05 -221.89441 0 624600 -221.89441 -221.89441 8.3228874e-08 8.8381282e-08 5.0371585e-08 1.1093375e-07 -221.89441 0 624646 -221.89441 -221.89441 3.7795387e-09 1.0504138e-09 5.6333371e-09 4.6548651e-09 -221.89441 0 Loop time of 7.41774 on 1 procs for 675 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 = -221.893920837 -221.894412769 -221.894412769 Force two-norm initial, final = 0.352155 2.49552e-11 Force max component initial, final = 0.320188 1.24417e-11 Final line search alpha, max atom move = 1 1.24417e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4383 | 6.4383 | 6.4383 | 0.0 | 86.80 Neigh | 0.35851 | 0.35851 | 0.35851 | 0.0 | 4.83 Comm | 0.14844 | 0.14844 | 0.14844 | 0.0 | 2.00 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.0017262 | 0.0017262 | 0.0017262 | 0.0 | 0.02 Other | | 0.4705 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624646 -221.87977 -221.87977 36.146943 -3.2770444 27.612096 84.105779 -221.87977 0 624700 -221.87992 -221.87992 -2.6323257 -0.054315505 -4.3144664 -3.5281952 -221.87992 0 624800 -221.87994 -221.87994 0.26664127 0.1481241 3.0075928 -2.3557931 -221.87994 0 624900 -221.87994 -221.87994 -0.19116295 0.24098389 -1.1348892 0.32041642 -221.87994 0 625000 -221.87994 -221.87994 -1.5520869 -1.0823616 -1.1007829 -2.4731161 -221.87994 0 625100 -221.87994 -221.87994 0.003346269 0.078809078 -0.033138285 -0.035631986 -221.87994 0 625200 -221.87994 -221.87994 0.00029030186 -0.0071373534 -0.0028210172 0.010829276 -221.87994 0 625300 -221.87994 -221.87994 -0.00019058159 -3.1168159e-05 -0.00033799483 -0.00020258178 -221.87994 0 625344 -221.87994 -221.87994 -2.1848499e-05 2.7572481e-06 -1.8175753e-05 -5.0126992e-05 -221.87994 0 Loop time of 7.58872 on 1 procs for 698 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.8797674 -221.879939911 -221.879939911 Force two-norm initial, final = 0.199174 1.21747e-07 Force max component initial, final = 0.185762 1.10716e-07 Final line search alpha, max atom move = 1 1.10716e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6674 | 6.6674 | 6.6674 | 0.0 | 87.86 Neigh | 0.15448 | 0.15448 | 0.15448 | 0.0 | 2.04 Comm | 0.23283 | 0.23283 | 0.23283 | 0.0 | 3.07 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.01 Modify | 0.021768 | 0.021768 | 0.021768 | 0.0 | 0.29 Other | | 0.5118 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 56 Dangerous builds = 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 : 625344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625344 -221.88157 -221.88157 -8.582548 -9.4137624 -7.7786061 -8.5552756 -221.88157 0 625400 -221.88158 -221.88158 -0.093173876 0.39518184 0.6071649 -1.2818684 -221.88158 0 625500 -221.88158 -221.88158 -0.46305389 0.2900384 -1.0148876 -0.66431248 -221.88158 0 625600 -221.88158 -221.88158 -0.16010998 -0.70093097 -0.10114753 0.32174858 -221.88158 0 625700 -221.88158 -221.88158 0.019793868 -0.028779345 0.2377411 -0.14958015 -221.88158 0 625800 -221.88158 -221.88158 -0.051990242 -0.036412256 0.046710757 -0.16626923 -221.88158 0 625900 -221.88158 -221.88158 -0.011997935 -0.018190564 -0.0098892197 -0.0079140225 -221.88158 0 626000 -221.88158 -221.88158 -0.026752314 -0.019575243 -0.065113686 0.0044319867 -221.88158 0 626100 -221.88158 -221.88158 1.5685309e-05 -0.0019818409 -0.00019472099 0.0022236178 -221.88158 0 626200 -221.88158 -221.88158 9.3458377e-07 1.5936202e-07 1.3719537e-06 1.2724356e-06 -221.88158 0 626254 -221.88158 -221.88158 7.811518e-08 1.4263785e-06 -6.613366e-07 -5.3069635e-07 -221.88158 0 Loop time of 9.51955 on 1 procs for 910 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 = -221.881568336 -221.881581913 -221.881581913 Force two-norm initial, final = 0.0348503 3.72855e-09 Force max component initial, final = 0.0207939 3.15067e-09 Final line search alpha, max atom move = 1 3.15067e-09 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5011 | 8.5011 | 8.5011 | 0.0 | 89.30 Neigh | 0.0039122 | 0.0039122 | 0.0039122 | 0.0 | 0.04 Comm | 0.24115 | 0.24115 | 0.24115 | 0.0 | 2.53 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.022271 | 0.022271 | 0.022271 | 0.0 | 0.23 Other | | 0.7507 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 626254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626254 -221.89859 -221.89859 -17.923361 32.385091 -17.480906 -68.674269 -221.89859 0 626300 -221.89872 -221.89872 0.084793736 -0.65892456 0.20441577 0.70889 -221.89872 0 626400 -221.89873 -221.89873 0.14471958 0.61116499 -0.31579464 0.13878839 -221.89873 0 626500 -221.89873 -221.89873 0.0023447141 -0.055763268 0.025022975 0.037774436 -221.89873 0 626600 -221.89873 -221.89873 0.0073420023 0.019491024 0.0036157876 -0.0010808045 -221.89873 0 626700 -221.89873 -221.89873 0.0033580135 0.0044430715 0.0014641226 0.0041668463 -221.89873 0 626800 -221.89873 -221.89873 7.4154206e-06 -0.00059555042 0.00029918545 0.00031861123 -221.89873 0 626900 -221.89873 -221.89873 8.0795485e-07 1.8188226e-06 1.2143848e-06 -6.0934285e-07 -221.89873 0 626992 -221.89873 -221.89873 4.6942121e-08 -1.0655198e-09 8.587598e-08 5.6015902e-08 -221.89873 0 Loop time of 7.82657 on 1 procs for 738 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.898593297 -221.898728583 -221.898728583 Force two-norm initial, final = 0.175778 3.20561e-10 Force max component initial, final = 0.15169 1.8968e-10 Final line search alpha, max atom move = 1 1.8968e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7767 | 6.7767 | 6.7767 | 0.0 | 86.59 Neigh | 0.11386 | 0.11386 | 0.11386 | 0.0 | 1.45 Comm | 0.15271 | 0.15271 | 0.15271 | 0.0 | 1.95 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.02 Other | | 0.7815 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 626992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626992 -221.92937 -221.92937 -31.98408 63.294461 -31.982884 -127.26382 -221.92937 0 627000 -221.92968 -221.92968 -10.923886 -10.047259 -8.4104612 -14.313939 -221.92968 0 627100 -221.92983 -221.92983 -0.24357212 1.5369069 -0.82067617 -1.446947 -221.92983 0 627200 -221.92983 -221.92983 0.037605897 0.011280699 0.038875592 0.062661401 -221.92983 0 627300 -221.92983 -221.92983 0.054033411 0.02566032 0.053596285 0.082843627 -221.92983 0 627323 -221.92983 -221.92983 -0.0022752183 -0.005935662 -0.0048667395 0.0039767465 -221.92983 0 Loop time of 3.78192 on 1 procs for 331 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 = -221.929372128 -221.929827885 -221.929827885 Force two-norm initial, final = 0.328396 1.95615e-05 Force max component initial, final = 0.28109 1.31078e-05 Final line search alpha, max atom move = 1 1.31078e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1766 | 3.1766 | 3.1766 | 0.0 | 83.99 Neigh | 0.2895 | 0.2895 | 0.2895 | 0.0 | 7.65 Comm | 0.11759 | 0.11759 | 0.11759 | 0.0 | 3.11 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.02 Other | | 0.1974 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627323 -221.97263 -221.97263 -44.355935 91.891615 -45.88432 -179.0751 -221.97263 0 627400 -221.97352 -221.97352 -16.613184 -16.160529 6.793906 -40.472928 -221.97352 0 627500 -221.97354 -221.97354 1.5353089 -0.1198853 3.6780421 1.0477698 -221.97354 0 627600 -221.97354 -221.97354 0.093582723 0.22154333 0.26767063 -0.20846578 -221.97354 0 627700 -221.97354 -221.97354 -0.019899173 -0.50163724 0.26853597 0.17340374 -221.97354 0 627800 -221.97354 -221.97354 -0.00075093686 -0.012679625 0.0091048406 0.0013219734 -221.97354 0 627900 -221.97354 -221.97354 -1.9131637e-06 -2.7891856e-05 1.2480944e-05 9.6714207e-06 -221.97354 0 627989 -221.97354 -221.97354 2.824467e-06 2.6993605e-06 3.2656819e-06 2.5083585e-06 -221.97354 0 Loop time of 7.33581 on 1 procs for 666 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 = -221.972631457 -221.973544655 -221.973544655 Force two-norm initial, final = 0.465207 1.0998e-08 Force max component initial, final = 0.395488 7.21183e-09 Final line search alpha, max atom move = 1 7.21183e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3251 | 6.3251 | 6.3251 | 0.0 | 86.22 Neigh | 0.29182 | 0.29182 | 0.29182 | 0.0 | 3.98 Comm | 0.16651 | 0.16651 | 0.16651 | 0.0 | 2.27 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0014014 | 0.0014014 | 0.0014014 | 0.0 | 0.02 Other | | 0.5508 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 627989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627989 -222.02638 -222.02638 -40.594959 136.58594 -58.630571 -199.74024 -222.02638 0 628000 -222.02742 -222.02742 -29.812719 -30.697492 -16.96887 -41.771794 -222.02742 0 628100 -222.02765 -222.02765 -1.4987114 -2.683327 -0.46530155 -1.3475056 -222.02765 0 628200 -222.02766 -222.02766 0.83804466 1.1882456 0.64878393 0.67710446 -222.02766 0 628300 -222.02766 -222.02766 0.52749875 0.81258567 0.75084888 0.019061708 -222.02766 0 628400 -222.02766 -222.02766 -0.11527376 0.092647681 -0.40617154 -0.032297418 -222.02766 0 628500 -222.02766 -222.02766 0.1304916 0.16681796 0.095733699 0.12892315 -222.02766 0 628600 -222.02766 -222.02766 0.10721731 0.04777947 0.03156949 0.24230297 -222.02766 0 628700 -222.02766 -222.02766 -0.15079117 -0.10780552 0.050472969 -0.39504095 -222.02766 0 628800 -222.02766 -222.02766 0.079431179 0.11109359 0.11898322 0.0082167292 -222.02766 0 628900 -222.02766 -222.02766 -0.0096124865 0.024630508 -0.048135105 -0.005332862 -222.02766 0 628938 -222.02766 -222.02766 -0.0057843397 -0.023784437 0.013613433 -0.0071820151 -222.02766 0 Loop time of 10.3889 on 1 procs for 949 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 = -222.026378868 -222.027663896 -222.027663896 Force two-norm initial, final = 0.561045 6.65337e-05 Force max component initial, final = 0.44107 5.25041e-05 Final line search alpha, max atom move = 1 5.25041e-05 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0447 | 9.0447 | 9.0447 | 0.0 | 87.06 Neigh | 0.40682 | 0.40682 | 0.40682 | 0.0 | 3.92 Comm | 0.26839 | 0.26839 | 0.26839 | 0.0 | 2.58 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0020273 | 0.0020273 | 0.0020273 | 0.0 | 0.02 Other | | 0.6666 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628938 -222.08804 -222.08804 -75.541907 128.96788 -83.834864 -271.75874 -222.08804 0 629000 -222.09001 -222.09001 -0.44832591 5.8105948 -7.6923484 0.53677583 -222.09001 0 629100 -222.09007 -222.09007 0.51496379 0.67429915 0.4630178 0.40757443 -222.09007 0 629200 -222.09007 -222.09007 -0.060973621 -0.08542745 0.024703482 -0.1221969 -222.09007 0 629300 -222.09007 -222.09007 -0.035547153 -0.0046552951 -0.033303731 -0.068682432 -222.09007 0 629400 -222.09007 -222.09007 -0.0018642876 -0.0024650158 -0.0026551483 -0.0004726987 -222.09007 0 629473 -222.09007 -222.09007 -4.5947362e-05 0.00032995184 -0.00019716487 -0.00027062905 -222.09007 0 Loop time of 6.0668 on 1 procs for 535 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 = -222.088042455 -222.090068576 -222.090068576 Force two-norm initial, final = 0.70216 1.04691e-06 Force max component initial, final = 0.600027 7.28203e-07 Final line search alpha, max atom move = 1 7.28203e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0703 | 5.0703 | 5.0703 | 0.0 | 83.57 Neigh | 0.32456 | 0.32456 | 0.32456 | 0.0 | 5.35 Comm | 0.18408 | 0.18408 | 0.18408 | 0.0 | 3.03 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.02 Other | | 0.4865 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 629473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629473 -222.1542 -222.1542 -65.216192 162.12027 -94.351758 -263.41709 -222.1542 0 629500 -222.15608 -222.15608 -49.777945 -57.78884 -57.879031 -33.665963 -222.15608 0 629600 -222.15628 -222.15628 2.7350585 0.96793018 4.2443765 2.9928689 -222.15628 0 629700 -222.15628 -222.15628 -0.30514797 -0.36413773 -0.90933575 0.35802959 -222.15628 0 629800 -222.15628 -222.15628 0.1901741 0.72873596 0.54538369 -0.70359737 -222.15628 0 629900 -222.15628 -222.15628 0.053904721 0.050377124 0.044813059 0.066523978 -222.15628 0 629991 -222.15628 -222.15628 -9.474218e-05 -0.00027158648 -0.00034875981 0.00033611975 -222.15628 0 Loop time of 5.76631 on 1 procs for 518 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.154201381 -222.156281486 -222.156281486 Force two-norm initial, final = 0.726805 1.99332e-06 Force max component initial, final = 0.581485 7.69864e-07 Final line search alpha, max atom move = 1 7.69864e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8364 | 4.8364 | 4.8364 | 0.0 | 83.87 Neigh | 0.32611 | 0.32611 | 0.32611 | 0.0 | 5.66 Comm | 0.1883 | 0.1883 | 0.1883 | 0.0 | 3.27 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.02 Other | | 0.4142 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 629991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629991 -222.21752 -222.21752 -61.573831 154.57776 -88.649205 -250.65005 -222.21752 0 630000 -222.21884 -222.21884 36.628142 93.877605 -21.037862 37.044684 -222.21884 0 630100 -222.21944 -222.21944 -0.33684342 -0.20169784 1.2164134 -2.0252458 -222.21944 0 630200 -222.21944 -222.21944 -0.42697485 -0.4386677 -0.28742759 -0.55482926 -222.21944 0 630300 -222.21944 -222.21944 0.17237714 0.084285285 0.19183074 0.24101538 -222.21944 0 630400 -222.21944 -222.21944 -0.0059308299 -0.080541145 0.090763217 -0.028014561 -222.21944 0 630500 -222.21944 -222.21944 -2.3985368e-05 0.00073561198 -0.00057303249 -0.00023453559 -222.21944 0 630600 -222.21944 -222.21944 -2.0760728e-05 1.8101845e-05 -9.4861365e-05 1.4477337e-05 -222.21944 0 630649 -222.21944 -222.21944 6.0516341e-07 1.6801355e-05 -1.9626848e-05 4.6409831e-06 -222.21944 0 Loop time of 7.15723 on 1 procs for 658 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 = -222.217522658 -222.219442794 -222.219442794 Force two-norm initial, final = 0.691266 5.95377e-08 Force max component initial, final = 0.5532 4.33175e-08 Final line search alpha, max atom move = 1 4.33175e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3379 | 6.3379 | 6.3379 | 0.0 | 88.55 Neigh | 0.23384 | 0.23384 | 0.23384 | 0.0 | 3.27 Comm | 0.14494 | 0.14494 | 0.14494 | 0.0 | 2.03 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.021976 | 0.021976 | 0.021976 | 0.0 | 0.31 Other | | 0.4184 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 630649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630649 -222.27039 -222.27039 -50.374366 150.05772 -91.59975 -209.58107 -222.27039 0 630700 -222.27172 -222.27172 1.1961141 -0.35172132 2.4645585 1.4755052 -222.27172 0 630800 -222.27178 -222.27178 -0.6086959 -0.50296701 -0.56956913 -0.75355156 -222.27178 0 630900 -222.27178 -222.27178 -0.24750298 -0.71534924 -0.15183017 0.12467048 -222.27178 0 631000 -222.27178 -222.27178 0.062854869 0.10882975 0.037211826 0.042523029 -222.27178 0 631100 -222.27178 -222.27178 0.001170647 0.0012397788 -0.0081045007 0.010376663 -222.27178 0 631200 -222.27178 -222.27178 -0.00014722818 0.0046093191 -0.0011645519 -0.0038864518 -222.27178 0 631262 -222.27178 -222.27178 -1.2940837e-05 -1.3895653e-05 -2.2806556e-05 -2.1203018e-06 -222.27178 0 Loop time of 6.81272 on 1 procs for 613 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 = -222.270389527 -222.271783778 -222.271783778 Force two-norm initial, final = 0.613754 1.18358e-07 Force max component initial, final = 0.46248 5.0329e-08 Final line search alpha, max atom move = 1 5.0329e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6298 | 5.6298 | 5.6298 | 0.0 | 82.64 Neigh | 0.39219 | 0.39219 | 0.39219 | 0.0 | 5.76 Comm | 0.21474 | 0.21474 | 0.21474 | 0.0 | 3.15 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.02 Other | | 0.5744 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 84 Dangerous builds = 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 : 631262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631262 -222.30534 -222.30534 -39.305813 124.11537 -99.419193 -142.61362 -222.30534 0 631300 -222.30599 -222.30599 -0.96227792 -1.3601295 -2.545933 1.0192287 -222.30599 0 631400 -222.30603 -222.30603 -0.68925442 -0.33522288 -1.4768174 -0.25572295 -222.30603 0 631500 -222.30603 -222.30603 -0.561754 0.48615258 -0.67262189 -1.4987927 -222.30603 0 631600 -222.30603 -222.30603 -0.22219012 -0.27790683 0.32298412 -0.71164764 -222.30603 0 631700 -222.30604 -222.30604 -0.055842892 -0.0024524276 -0.13407947 -0.030996777 -222.30604 0 631800 -222.30604 -222.30604 0.042628849 0.13698591 -0.15932719 0.15022783 -222.30604 0 631900 -222.30604 -222.30604 0.04543998 0.096109901 -0.012744666 0.052954705 -222.30604 0 632000 -222.30604 -222.30604 0.037934914 0.016081552 0.0084645619 0.08925863 -222.30604 0 632100 -222.30604 -222.30604 -0.00097112791 -0.00032484964 -0.0018462644 -0.00074226968 -222.30604 0 632200 -222.30604 -222.30604 -1.5184164e-06 -1.9223878e-05 1.2537866e-05 2.1307625e-06 -222.30604 0 632300 -222.30604 -222.30604 -7.0087469e-08 -1.476631e-07 2.4879784e-08 -8.7479093e-08 -222.30604 0 632345 -222.30604 -222.30604 -2.736625e-08 4.9425716e-08 6.377423e-08 -1.952987e-07 -222.30604 0 Loop time of 11.6385 on 1 procs for 1083 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.305336845 -222.306035337 -222.306035337 Force two-norm initial, final = 0.477625 5.07883e-10 Force max component initial, final = 0.314661 4.30932e-10 Final line search alpha, max atom move = 1 4.30932e-10 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.34 | 10.34 | 10.34 | 0.0 | 88.85 Neigh | 0.18727 | 0.18727 | 0.18727 | 0.0 | 1.61 Comm | 0.28449 | 0.28449 | 0.28449 | 0.0 | 2.44 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.022688 | 0.022688 | 0.022688 | 0.0 | 0.19 Other | | 0.8033 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 632345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632345 -222.31718 -222.31718 -3.5675597 119.47748 -71.280519 -58.899638 -222.31718 0 632400 -222.3173 -222.3173 1.5931594 2.7293282 2.2185012 -0.16835111 -222.3173 0 632500 -222.3173 -222.3173 0.080038155 -0.35206627 -0.4012942 0.99347493 -222.3173 0 632600 -222.3173 -222.3173 -0.13963825 -0.31419306 0.4479206 -0.55264228 -222.3173 0 632700 -222.31731 -222.31731 0.018149844 -0.04930194 0.020677802 0.083073668 -222.31731 0 632800 -222.31731 -222.31731 0.0010142918 0.0013195448 -0.00046378358 0.0021871143 -222.31731 0 632900 -222.31731 -222.31731 0.00037503959 -0.00063344827 0.0015691198 0.00018944719 -222.31731 0 632999 -222.31731 -222.31731 -2.4174213e-05 -0.00014396356 -5.9390596e-05 0.00013083152 -222.31731 0 Loop time of 6.96261 on 1 procs for 654 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 = -222.317177929 -222.317305372 -222.317305372 Force two-norm initial, final = 0.334376 4.58402e-07 Force max component initial, final = 0.263587 3.17536e-07 Final line search alpha, max atom move = 1 3.17536e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1742 | 6.1742 | 6.1742 | 0.0 | 88.68 Neigh | 0.13335 | 0.13335 | 0.13335 | 0.0 | 1.92 Comm | 0.10833 | 0.10833 | 0.10833 | 0.0 | 1.56 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0014114 | 0.0014114 | 0.0014114 | 0.0 | 0.02 Other | | 0.5451 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 632999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632999 -222.30007 -222.30007 10.622636 31.210962 -62.925229 63.582175 -222.30007 0 633000 -222.30009 -222.30009 -10.108655 0.30150586 -13.667624 -16.959847 -222.30009 0 633100 -222.30029 -222.30029 0.62732353 0.91276489 0.45671796 0.51248773 -222.30029 0 633200 -222.3003 -222.3003 0.97871204 0.97291795 2.6934397 -0.73022156 -222.3003 0 633300 -222.3003 -222.3003 0.0099363049 0.47627341 -0.28116739 -0.16529711 -222.3003 0 633400 -222.3003 -222.3003 0.15476604 0.15455978 0.23406829 0.075670058 -222.3003 0 633500 -222.3003 -222.3003 -0.0010838852 0.15479121 -0.038817649 -0.11922521 -222.3003 0 633600 -222.3003 -222.3003 -0.073206905 -0.085439895 -0.096424784 -0.037756036 -222.3003 0 633700 -222.3003 -222.3003 0.0010968453 -0.0016484975 0.0031172112 0.0018218221 -222.3003 0 633800 -222.3003 -222.3003 1.1825946e-05 -5.0529178e-05 6.9062727e-05 1.694429e-05 -222.3003 0 633900 -222.3003 -222.3003 -1.7115774e-08 -7.7966845e-07 7.9361274e-07 -6.5291615e-08 -222.3003 0 633982 -222.3003 -222.3003 3.6350741e-09 2.9819554e-09 6.9038573e-09 1.0194095e-09 -222.3003 0 Loop time of 10.2283 on 1 procs for 983 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 = -222.300074954 -222.300299537 -222.300299537 Force two-norm initial, final = 0.212961 2.33467e-11 Force max component initial, final = 0.140271 1.52331e-11 Final line search alpha, max atom move = 1 1.52331e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9298 | 8.9298 | 8.9298 | 0.0 | 87.31 Neigh | 0.20093 | 0.20093 | 0.20093 | 0.0 | 1.96 Comm | 0.16013 | 0.16013 | 0.16013 | 0.0 | 1.57 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0020945 | 0.0020945 | 0.0020945 | 0.0 | 0.02 Other | | 0.935 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 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 : 633982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633982 -222.25455 -222.25455 58.968045 20.556987 -47.480029 203.82718 -222.25455 0 634000 -222.25547 -222.25547 8.4329413 29.732713 13.481607 -17.915495 -222.25547 0 634100 -222.25567 -222.25567 -1.8432192 -3.1271705 -1.9386734 -0.46381367 -222.25567 0 634200 -222.25567 -222.25567 -0.2452434 -0.11878808 -0.39250153 -0.2244406 -222.25567 0 634300 -222.25567 -222.25567 0.0346813 0.1692881 -0.22541509 0.1601709 -222.25567 0 634400 -222.25567 -222.25567 0.0029789947 -0.014600984 0.031400173 -0.007862205 -222.25567 0 634500 -222.25567 -222.25567 -0.00012671062 -0.0014825227 -0.0004715409 0.0015739318 -222.25567 0 634505 -222.25567 -222.25567 0.0052346898 0.0071661753 0.0043309034 0.0042069908 -222.25567 0 Loop time of 5.52835 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.254553309 -222.255667833 -222.255667833 Force two-norm initial, final = 0.475017 2.07503e-05 Force max component initial, final = 0.44969 1.58128e-05 Final line search alpha, max atom move = 1 1.58128e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.791 | 4.791 | 4.791 | 0.0 | 86.66 Neigh | 0.33274 | 0.33274 | 0.33274 | 0.0 | 6.02 Comm | 0.082001 | 0.082001 | 0.082001 | 0.0 | 1.48 Output | 0.02052 | 0.02052 | 0.02052 | 0.0 | 0.37 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.02 Other | | 0.301 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634505 -222.18371 -222.18371 71.174353 -33.143691 -45.147439 291.81419 -222.18371 0 634600 -222.18612 -222.18612 -1.0876523 0.79329952 -5.1744799 1.1182236 -222.18612 0 634700 -222.18614 -222.18614 -0.95162025 -1.3827449 -0.4208156 -1.0513003 -222.18614 0 634800 -222.18614 -222.18614 0.3225895 0.12230624 0.78008033 0.065381943 -222.18614 0 634900 -222.18614 -222.18614 -0.010622475 0.00051697403 -0.0096362138 -0.022748185 -222.18614 0 635000 -222.18614 -222.18614 0.00027621418 -0.0056646613 -0.0015006543 0.0079939582 -222.18614 0 635100 -222.18614 -222.18614 4.0416001e-05 -0.00012931295 0.00022724161 2.331934e-05 -222.18614 0 635187 -222.18614 -222.18614 -2.984748e-07 -1.8407042e-07 -6.6291579e-07 -4.8438191e-08 -222.18614 0 Loop time of 7.05348 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.18370793 -222.186142875 -222.186142875 Force two-norm initial, final = 0.673942 3.80149e-09 Force max component initial, final = 0.643905 1.46307e-09 Final line search alpha, max atom move = 1 1.46307e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.068 | 6.068 | 6.068 | 0.0 | 86.03 Neigh | 0.31001 | 0.31001 | 0.31001 | 0.0 | 4.40 Comm | 0.25847 | 0.25847 | 0.25847 | 0.0 | 3.66 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 0.02 Other | | 0.4154 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635187 -222.09267 -222.09267 93.402312 -70.802153 -29.042403 380.05149 -222.09267 0 635200 -222.0958 -222.0958 19.781161 63.199472 -20.172279 16.316289 -222.0958 0 635300 -222.09663 -222.09663 1.0469674 2.4294889 -4.6001421 5.3115553 -222.09663 0 635400 -222.09664 -222.09664 -1.5121591 -2.4590862 -0.44531664 -1.6320744 -222.09664 0 635500 -222.09664 -222.09664 0.16461538 0.016655689 0.28362732 0.19356314 -222.09664 0 635600 -222.09664 -222.09664 -0.084433778 -0.1076653 -0.065729464 -0.079906568 -222.09664 0 635700 -222.09664 -222.09664 -0.057137943 0.0049456792 -0.2517194 0.075359892 -222.09664 0 635800 -222.09664 -222.09664 -0.007129197 0.0017990999 -0.0071388531 -0.016047838 -222.09664 0 635900 -222.09664 -222.09664 -0.0044726729 -0.00022183777 0.0053164841 -0.018512665 -222.09664 0 636000 -222.09664 -222.09664 -1.774657e-06 1.6462923e-05 -3.4099915e-05 1.2313022e-05 -222.09664 0 636100 -222.09664 -222.09664 1.6616503e-07 7.4655119e-07 -8.3861006e-07 5.9055394e-07 -222.09664 0 636147 -222.09664 -222.09664 -5.4424228e-09 -6.80804e-09 -5.6239376e-09 -3.8952908e-09 -222.09664 0 Loop time of 9.86523 on 1 procs for 960 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.092670157 -222.096639257 -222.096639257 Force two-norm initial, final = 0.878746 3.4374e-11 Force max component initial, final = 0.838759 1.50314e-11 Final line search alpha, max atom move = 1 1.50314e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5733 | 8.5733 | 8.5733 | 0.0 | 86.90 Neigh | 0.29104 | 0.29104 | 0.29104 | 0.0 | 2.95 Comm | 0.25302 | 0.25302 | 0.25302 | 0.0 | 2.56 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0020273 | 0.0020273 | 0.0020273 | 0.0 | 0.02 Other | | 0.7455 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 636147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636147 -221.98991 -221.98991 107.8508 -99.128443 -15.288892 437.96975 -221.98991 0 636200 -221.99481 -221.99481 -13.558168 -19.688461 0.66202651 -21.648068 -221.99481 0 636300 -221.99497 -221.99497 -0.9400231 -6.3235002 -0.12017088 3.6236018 -221.99497 0 636400 -221.995 -221.995 -0.71466565 0.94033273 -1.7002866 -1.3840431 -221.995 0 636500 -221.995 -221.995 -3.6288008 -3.5196788 -9.6777542 2.3110305 -221.995 0 636600 -221.99501 -221.99501 0.053568552 -0.45465072 0.26507127 0.35028511 -221.99501 0 636700 -221.99501 -221.99501 -0.0025954715 0.076796094 0.049656393 -0.1342389 -221.99501 0 636800 -221.99501 -221.99501 0.0035804367 -0.025235433 0.018008394 0.017968349 -221.99501 0 636900 -221.99501 -221.99501 0.00076473685 0.022751214 -0.017430331 -0.0030266732 -221.99501 0 637000 -221.99501 -221.99501 1.5036895e-05 9.0397413e-05 7.417038e-05 -0.00011945711 -221.99501 0 637100 -221.99501 -221.99501 1.3679718e-07 1.0277563e-06 5.0650677e-07 -1.1238716e-06 -221.99501 0 637139 -221.99501 -221.99501 -1.3241074e-08 1.3350123e-07 6.6676483e-08 -2.3990094e-07 -221.99501 0 Loop time of 10.5725 on 1 procs for 992 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.98991181 -221.995005745 -221.995005745 Force two-norm initial, final = 1.01775 6.36335e-10 Force max component initial, final = 0.966821 5.29498e-10 Final line search alpha, max atom move = 1 5.29498e-10 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6622 | 8.6622 | 8.6622 | 0.0 | 81.93 Neigh | 0.76762 | 0.76762 | 0.76762 | 0.0 | 7.26 Comm | 0.45119 | 0.45119 | 0.45119 | 0.0 | 4.27 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.063066 | 0.063066 | 0.063066 | 0.0 | 0.60 Other | | 0.6281 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 202 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637139 -221.88345 -221.88345 107.21469 -132.07167 -7.3208129 461.03657 -221.88345 0 637200 -221.88876 -221.88876 12.742671 -8.3475006 17.219268 29.356247 -221.88876 0 637300 -221.88892 -221.88892 -1.4354112 -2.3702399 0.05448494 -1.9904788 -221.88892 0 637400 -221.88893 -221.88893 -0.48759857 -1.1831352 -0.64239793 0.36273743 -221.88893 0 637500 -221.88893 -221.88893 0.57794048 2.0742803 0.14548125 -0.48594014 -221.88893 0 637600 -221.88893 -221.88893 0.17532225 0.12404458 0.17686069 0.22506149 -221.88893 0 637700 -221.88893 -221.88893 0.049570005 0.01056313 0.033100643 0.10504624 -221.88893 0 637800 -221.88893 -221.88893 0.038262337 0.090728711 -0.0023440691 0.026402368 -221.88893 0 637900 -221.88893 -221.88893 0.0091624725 0.011656432 0.009150311 0.0066806746 -221.88893 0 637905 -221.88893 -221.88893 0.00014014545 -0.00025358366 8.4075198e-05 0.00058994481 -221.88893 0 Loop time of 7.99294 on 1 procs for 766 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.88344599 -221.888933192 -221.888933192 Force two-norm initial, final = 1.08537 3.31703e-06 Force max component initial, final = 1.01804 1.30247e-06 Final line search alpha, max atom move = 1 1.30247e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7504 | 6.7504 | 6.7504 | 0.0 | 84.45 Neigh | 0.43494 | 0.43494 | 0.43494 | 0.0 | 5.44 Comm | 0.30762 | 0.30762 | 0.30762 | 0.0 | 3.85 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.017856 | 0.017856 | 0.017856 | 0.0 | 0.22 Other | | 0.4818 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 637905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637905 -221.85252 -221.85252 30.860179 16.119735 -74.864288 151.32509 -221.85252 0 638000 -221.85313 -221.85313 -1.09762 -0.018683728 -2.8668278 -0.40734861 -221.85313 0 638100 -221.85313 -221.85313 1.3394044 2.2139089 0.97010523 0.83419898 -221.85313 0 638200 -221.85313 -221.85313 -0.040504439 -0.33759442 0.047488307 0.1685928 -221.85313 0 638300 -221.85313 -221.85313 -0.0027885218 0.026745045 0.073090584 -0.10820119 -221.85313 0 638397 -221.85313 -221.85313 5.9636059e-05 -0.0018519904 0.00128866 0.00074223858 -221.85313 0 Loop time of 5.06239 on 1 procs for 492 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.852521198 -221.853132888 -221.853132888 Force two-norm initial, final = 0.382574 5.38777e-06 Force max component initial, final = 0.33425 4.09096e-06 Final line search alpha, max atom move = 1 4.09096e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4984 | 4.4984 | 4.4984 | 0.0 | 88.86 Neigh | 0.24881 | 0.24881 | 0.24881 | 0.0 | 4.91 Comm | 0.078396 | 0.078396 | 0.078396 | 0.0 | 1.55 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.021306 | 0.021306 | 0.021306 | 0.0 | 0.42 Other | | 0.2154 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638397 -221.74057 -221.74057 103.13905 -152.03018 -11.930269 473.37761 -221.74057 0 638400 -221.74158 -221.74158 -9.2298882 60.438988 -410.39788 322.26922 -221.74158 0 638500 -221.74614 -221.74614 -0.77966318 -9.8531434 -3.7198875 11.234041 -221.74614 0 638600 -221.74615 -221.74615 0.5585965 0.65530955 0.61140186 0.4090781 -221.74615 0 638700 -221.74615 -221.74615 -0.31280996 -0.29036956 -0.43916067 -0.20889966 -221.74615 0 638800 -221.74615 -221.74615 0.061980455 0.013220669 0.099804247 0.072916449 -221.74615 0 638900 -221.74615 -221.74615 1.6894715e-05 3.9158201e-05 7.143213e-05 -5.9906185e-05 -221.74615 0 639000 -221.74615 -221.74615 5.1010778e-06 6.5553212e-05 -1.6196446e-05 -3.4053534e-05 -221.74615 0 639100 -221.74615 -221.74615 2.5248513e-08 -9.9951025e-08 3.8532724e-08 1.3716384e-07 -221.74615 0 639200 -221.74615 -221.74615 -9.8511966e-10 -1.0172136e-09 5.7170265e-10 -2.5098481e-09 -221.74615 0 639283 -221.74615 -221.74615 1.1159248e-10 3.3449879e-11 -1.2932672e-10 4.3065428e-10 -221.74615 0 Loop time of 9.0396 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.740567553 -221.746153391 -221.746153391 Force two-norm initial, final = 1.12453 2.01745e-12 Force max component initial, final = 1.04571 9.51176e-13 Final line search alpha, max atom move = 1 9.51176e-13 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8841 | 7.8841 | 7.8841 | 0.0 | 87.22 Neigh | 0.26936 | 0.26936 | 0.26936 | 0.0 | 2.98 Comm | 0.11111 | 0.11111 | 0.11111 | 0.0 | 1.23 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.0018213 | 0.0018213 | 0.0018213 | 0.0 | 0.02 Other | | 0.7729 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639283 -221.6431 -221.6431 94.474831 -134.51621 -6.5450061 424.48571 -221.6431 0 639300 -221.64709 -221.64709 -18.367819 -112.33258 53.621614 3.6075104 -221.64709 0 639400 -221.64771 -221.64771 -12.406284 -3.7254202 -13.355753 -20.137679 -221.64771 0 639500 -221.64773 -221.64773 0.04991169 -0.035535131 -0.051160027 0.23643023 -221.64773 0 639600 -221.64773 -221.64773 -1.4586295 -1.2202279 -0.94004692 -2.2156138 -221.64773 0 639700 -221.64773 -221.64773 0.0593806 0.31817706 -0.21717068 0.077135414 -221.64773 0 639800 -221.64773 -221.64773 -0.35556776 -0.27414637 -0.48669658 -0.30586032 -221.64773 0 639900 -221.64773 -221.64773 0.085654603 0.045307568 0.093707614 0.11794863 -221.64773 0 639968 -221.64773 -221.64773 -0.009434504 -0.014489871 -0.0011615466 -0.012652095 -221.64773 0 Loop time of 7.28859 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.643096195 -221.647729452 -221.647729452 Force two-norm initial, final = 1.00863 5.98609e-05 Force max component initial, final = 0.937991 3.20339e-05 Final line search alpha, max atom move = 1 3.20339e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0287 | 6.0287 | 6.0287 | 0.0 | 82.71 Neigh | 0.46744 | 0.46744 | 0.46744 | 0.0 | 6.41 Comm | 0.16824 | 0.16824 | 0.16824 | 0.0 | 2.31 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.021814 | 0.021814 | 0.021814 | 0.0 | 0.30 Other | | 0.6022 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 125 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 : 639968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639968 -221.55737 -221.55737 82.163469 -124.95588 -3.269688 374.71597 -221.55737 0 640000 -221.56079 -221.56079 1.2206784 0.46729901 3.7050346 -0.51029828 -221.56079 0 640100 -221.56102 -221.56102 -5.499682 -10.392453 -3.2964377 -2.8101552 -221.56102 0 640200 -221.56105 -221.56105 0.086920889 0.028359117 0.091015151 0.1413884 -221.56105 0 640300 -221.56105 -221.56105 -0.0002524405 0.091865634 0.047342667 -0.13996562 -221.56105 0 640400 -221.56105 -221.56105 -0.0001812569 -0.00023969919 0.00061152842 -0.00091559995 -221.56105 0 640500 -221.56105 -221.56105 -0.00027277614 1.0839151e-05 -0.00030289362 -0.00052627396 -221.56105 0 640540 -221.56105 -221.56105 -1.653599e-06 -3.6221695e-06 2.1383245e-06 -3.476952e-06 -221.56105 0 Loop time of 6.23855 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.557372278 -221.561049032 -221.561049032 Force two-norm initial, final = 0.894529 2.48341e-08 Force max component initial, final = 0.828256 8.00985e-09 Final line search alpha, max atom move = 1 8.00985e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1375 | 5.1375 | 5.1375 | 0.0 | 82.35 Neigh | 0.47456 | 0.47456 | 0.47456 | 0.0 | 7.61 Comm | 0.22875 | 0.22875 | 0.22875 | 0.0 | 3.67 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 0.02 Other | | 0.3964 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 142 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 : 640540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640540 -221.48581 -221.48581 66.954104 -109.4155 -1.670285 311.9481 -221.48581 0 640600 -221.48825 -221.48825 5.6499862 9.2739405 -0.49939064 8.1754087 -221.48825 0 640700 -221.4883 -221.4883 -0.87666669 -2.0244792 3.4752315 -4.0807523 -221.4883 0 640800 -221.4883 -221.4883 0.34438975 -0.032574994 0.7926645 0.27307974 -221.4883 0 640900 -221.4883 -221.4883 -0.047010139 -0.034028193 -0.063923576 -0.043078647 -221.4883 0 641000 -221.4883 -221.4883 -0.029389626 0.041617116 -0.073628707 -0.056157286 -221.4883 0 641032 -221.4883 -221.4883 -0.007842344 -0.0067175542 -0.0055176681 -0.01129181 -221.4883 0 Loop time of 5.18351 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 = -221.48580778 -221.488302446 -221.488302446 Force two-norm initial, final = 0.748717 3.94146e-05 Force max component initial, final = 0.689722 2.49645e-05 Final line search alpha, max atom move = 1 2.49645e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3453 | 4.3453 | 4.3453 | 0.0 | 83.83 Neigh | 0.31318 | 0.31318 | 0.31318 | 0.0 | 6.04 Comm | 0.125 | 0.125 | 0.125 | 0.0 | 2.41 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.02 Other | | 0.3988 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 641032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641032 -221.42881 -221.42881 64.424407 -76.636926 4.3758856 265.53426 -221.42881 0 641100 -221.43047 -221.43047 2.2167008 0.38320164 17.757431 -11.49053 -221.43047 0 641200 -221.4305 -221.4305 0.18928793 0.44338854 0.16493718 -0.040461928 -221.4305 0 641300 -221.4305 -221.4305 -0.0043139041 0.025281238 -0.069765701 0.031542751 -221.4305 0 641400 -221.4305 -221.4305 0.20018744 0.067591409 0.20494942 0.3280215 -221.4305 0 641500 -221.4305 -221.4305 -7.3529601e-05 -0.00089979202 0.00017137445 0.00050782877 -221.4305 0 641579 -221.4305 -221.4305 7.9921972e-06 -0.00011732497 5.166359e-05 8.963797e-05 -221.4305 0 Loop time of 5.71257 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 = -221.428807823 -221.430498361 -221.430498361 Force two-norm initial, final = 0.625032 5.31671e-07 Force max component initial, final = 0.58723 2.59542e-07 Final line search alpha, max atom move = 1 2.59542e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9007 | 4.9007 | 4.9007 | 0.0 | 85.79 Neigh | 0.22259 | 0.22259 | 0.22259 | 0.0 | 3.90 Comm | 0.16691 | 0.16691 | 0.16691 | 0.0 | 2.92 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.02 Other | | 0.421 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 641579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641579 -221.3882 -221.3882 32.4231 -80.95533 -6.5331408 184.75777 -221.3882 0 641600 -221.38893 -221.38893 -2.5885302 -8.5550971 6.512912 -5.7234055 -221.38893 0 641700 -221.38903 -221.38903 -1.0305392 -1.5154493 -2.0215772 0.4454089 -221.38903 0 641800 -221.38903 -221.38903 0.055759565 0.041234088 0.085256244 0.040788363 -221.38903 0 641900 -221.38903 -221.38903 0.010016328 0.011168932 0.0099318944 0.0089481575 -221.38903 0 642000 -221.38903 -221.38903 -7.7845057e-08 -4.5499809e-06 1.0822982e-06 3.2341475e-06 -221.38903 0 642076 -221.38903 -221.38903 -2.349845e-08 6.7971059e-07 -1.4116339e-06 6.6142794e-07 -221.38903 0 Loop time of 5.16045 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.388204205 -221.389029062 -221.389029062 Force two-norm initial, final = 0.455451 3.78814e-09 Force max component initial, final = 0.408678 3.12276e-09 Final line search alpha, max atom move = 1 3.12276e-09 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.454 | 4.454 | 4.454 | 0.0 | 86.31 Neigh | 0.2552 | 0.2552 | 0.2552 | 0.0 | 4.95 Comm | 0.075187 | 0.075187 | 0.075187 | 0.0 | 1.46 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.02 Other | | 0.3749 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642076 -221.36389 -221.36389 41.350919 -18.219117 5.4514845 136.82039 -221.36389 0 642100 -221.36422 -221.36422 -6.562792 -11.693714 2.9532621 -10.947924 -221.36422 0 642200 -221.36427 -221.36427 0.43472121 -1.3271547 -2.0259505 4.6572688 -221.36427 0 642300 -221.36427 -221.36427 -0.032761908 -0.048565187 -0.11598337 0.066262835 -221.36427 0 642400 -221.36427 -221.36427 0.033417538 0.048810931 -0.076110845 0.12755253 -221.36427 0 642500 -221.36427 -221.36427 0.0085935339 0.0072930476 0.0070032268 0.011484328 -221.36427 0 642600 -221.36427 -221.36427 1.29311e-05 -8.0480422e-05 0.00013171884 -1.2445115e-05 -221.36427 0 642613 -221.36427 -221.36427 -1.4689547e-05 -1.3163013e-06 3.1712178e-05 -7.4464518e-05 -221.36427 0 Loop time of 5.57987 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 = -221.363887074 -221.364271185 -221.364271185 Force two-norm initial, final = 0.311108 1.91744e-07 Force max component initial, final = 0.302678 1.64732e-07 Final line search alpha, max atom move = 1 1.64732e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7851 | 4.7851 | 4.7851 | 0.0 | 85.76 Neigh | 0.23117 | 0.23117 | 0.23117 | 0.0 | 4.14 Comm | 0.15425 | 0.15425 | 0.15425 | 0.0 | 2.76 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.02 Other | | 0.408 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642613 -221.35656 -221.35656 22.283304 5.1033634 4.1804446 57.566103 -221.35656 0 642700 -221.35664 -221.35664 -1.0559872 -1.4881436 -0.21670333 -1.4631146 -221.35664 0 642800 -221.35664 -221.35664 0.83253972 1.0846723 0.93645275 0.47649413 -221.35664 0 642900 -221.35664 -221.35664 -0.094230488 -0.40067713 0.0034825037 0.11450316 -221.35664 0 643000 -221.35664 -221.35664 0.028551338 0.044905798 -0.028075453 0.06882367 -221.35664 0 643100 -221.35664 -221.35664 0.049478063 0.062612031 -0.0010699464 0.086892105 -221.35664 0 643200 -221.35664 -221.35664 0.0064602101 0.013686151 -0.01058981 0.01628429 -221.35664 0 643300 -221.35664 -221.35664 5.2445349e-05 -1.6911522e-05 4.8708265e-05 0.0001255393 -221.35664 0 643400 -221.35664 -221.35664 1.8084233e-09 7.736111e-08 -2.3631652e-09 -6.9572675e-08 -221.35664 0 643500 -221.35664 -221.35664 1.0898962e-09 -4.1804566e-10 4.7118436e-09 -1.0241092e-09 -221.35664 0 643516 -221.35664 -221.35664 1.2025921e-08 1.4504698e-08 4.6974242e-09 1.6875641e-08 -221.35664 0 Loop time of 8.97474 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.356557648 -221.356644957 -221.356644957 Force two-norm initial, final = 0.130481 5.13502e-11 Force max component initial, final = 0.127365 3.73379e-11 Final line search alpha, max atom move = 1 3.73379e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0587 | 8.0587 | 8.0587 | 0.0 | 89.79 Neigh | 0.072478 | 0.072478 | 0.072478 | 0.0 | 0.81 Comm | 0.25505 | 0.25505 | 0.25505 | 0.0 | 2.84 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.018136 | 0.018136 | 0.018136 | 0.0 | 0.20 Other | | 0.5701 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 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 : 643516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643516 -221.36607 -221.36607 -10.294743 12.970849 -0.33519595 -43.519882 -221.36607 0 643600 -221.36612 -221.36612 0.045944704 0.26155606 -0.13938951 0.01566756 -221.36612 0 643700 -221.36612 -221.36612 -0.12535828 -0.58014392 -0.38194603 0.58601512 -221.36612 0 643800 -221.36612 -221.36612 -0.013673454 -0.013893332 -0.010285594 -0.016841435 -221.36612 0 643900 -221.36612 -221.36612 -0.00079133424 0.0038552656 -0.0016405947 -0.0045886736 -221.36612 0 644000 -221.36612 -221.36612 -1.9969874e-07 2.397182e-05 -2.2935608e-05 -1.6353079e-06 -221.36612 0 644100 -221.36612 -221.36612 9.4581703e-10 4.2059221e-09 6.6947203e-09 -8.0631913e-09 -221.36612 0 644200 -221.36612 -221.36612 2.5823713e-09 6.100494e-09 -4.6383485e-10 2.1104548e-09 -221.36612 0 644219 -221.36612 -221.36612 -1.183785e-08 -2.0518655e-08 -3.5802208e-09 -1.1414675e-08 -221.36612 0 Loop time of 6.99684 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.366065127 -221.366122354 -221.366122354 Force two-norm initial, final = 0.10317 5.45847e-11 Force max component initial, final = 0.0962942 4.53984e-11 Final line search alpha, max atom move = 1 4.53984e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2064 | 6.2064 | 6.2064 | 0.0 | 88.70 Neigh | 0.072526 | 0.072526 | 0.072526 | 0.0 | 1.04 Comm | 0.17011 | 0.17011 | 0.17011 | 0.0 | 2.43 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 0.02 Other | | 0.5461 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 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 : 644219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644219 -221.39163 -221.39163 -14.17489 53.230776 -0.31787241 -95.437573 -221.39163 0 644300 -221.39199 -221.39199 0.37964567 1.348185 1.0641223 -1.2733703 -221.39199 0 644400 -221.39199 -221.39199 0.29642373 0.46054843 0.38908064 0.039642123 -221.39199 0 644500 -221.39199 -221.39199 -0.062667934 0.048853271 -0.29517928 0.058322211 -221.39199 0 644600 -221.39199 -221.39199 -0.085068971 -0.15654129 -0.00079445063 -0.097871171 -221.39199 0 644700 -221.39199 -221.39199 -0.00053920486 -0.00039684926 -0.0022775859 0.0010568205 -221.39199 0 644800 -221.39199 -221.39199 -0.0015739628 -0.001305079 -0.0020863062 -0.0013305031 -221.39199 0 644900 -221.39199 -221.39199 -0.00027029797 -0.00043403496 -0.00013316508 -0.00024369387 -221.39199 0 644944 -221.39199 -221.39199 9.5563884e-06 0.00073451698 -0.00046610589 -0.00023974193 -221.39199 0 Loop time of 7.30648 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.391634994 -221.391992246 -221.391992246 Force two-norm initial, final = 0.247988 2.00493e-06 Force max component initial, final = 0.211162 1.62492e-06 Final line search alpha, max atom move = 1 1.62492e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4397 | 6.4397 | 6.4397 | 0.0 | 88.14 Neigh | 0.082509 | 0.082509 | 0.082509 | 0.0 | 1.13 Comm | 0.22493 | 0.22493 | 0.22493 | 0.0 | 3.08 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.021761 | 0.021761 | 0.021761 | 0.0 | 0.30 Other | | 0.5374 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644944 -221.43475 -221.43475 -19.557102 97.793475 7.6725177 -164.1373 -221.43475 0 645000 -221.43557 -221.43557 -0.23273543 1.013324 -10.319633 8.6081026 -221.43557 0 645100 -221.43563 -221.43563 -12.021099 -14.113364 -4.9927848 -16.957148 -221.43563 0 645200 -221.43563 -221.43563 0.34596047 0.43412874 0.18003186 0.42372082 -221.43563 0 645300 -221.43563 -221.43563 -0.090716467 -1.3118077 0.53459619 0.50506211 -221.43563 0 645400 -221.43563 -221.43563 -0.003068234 -0.035159812 0.019473197 0.0064819135 -221.43563 0 645477 -221.43563 -221.43563 0.0018185238 0.0010960758 0.0012916462 0.0030678494 -221.43563 0 Loop time of 5.93944 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.434752295 -221.435633893 -221.435633893 Force two-norm initial, final = 0.432135 7.91036e-06 Force max component initial, final = 0.363131 6.7875e-06 Final line search alpha, max atom move = 1 6.7875e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7324 | 4.7324 | 4.7324 | 0.0 | 79.68 Neigh | 0.58177 | 0.58177 | 0.58177 | 0.0 | 9.80 Comm | 0.11018 | 0.11018 | 0.11018 | 0.0 | 1.86 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.02 Other | | 0.5138 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 Neighbor list builds = 164 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 : 645477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645477 -221.49493 -221.49493 -51.349634 90.848883 -3.6233432 -241.27444 -221.49493 0 645500 -221.49637 -221.49637 4.7894172 0.097065631 -0.41989171 14.691078 -221.49637 0 645600 -221.49655 -221.49655 -14.329758 -17.089344 -15.482259 -10.417672 -221.49655 0 645700 -221.49655 -221.49655 0.036475342 -0.52396369 0.44954679 0.18384293 -221.49655 0 645800 -221.49655 -221.49655 -0.41185314 -1.0042047 -0.12071051 -0.11064423 -221.49655 0 645900 -221.49655 -221.49655 -0.14411861 -0.15480399 -0.12306681 -0.15448503 -221.49655 0 646000 -221.49655 -221.49655 0.0012918944 0.00013185662 0.0023421097 0.0014017168 -221.49655 0 646069 -221.49655 -221.49655 -4.7583438e-05 -7.1634573e-05 -0.0001455802 7.4464459e-05 -221.49655 0 Loop time of 6.16961 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 = -221.49493026 -221.496553495 -221.496553495 Force two-norm initial, final = 0.583838 3.98313e-07 Force max component initial, final = 0.5337 3.21983e-07 Final line search alpha, max atom move = 1 3.21983e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2964 | 5.2964 | 5.2964 | 0.0 | 85.85 Neigh | 0.36494 | 0.36494 | 0.36494 | 0.0 | 5.92 Comm | 0.10406 | 0.10406 | 0.10406 | 0.0 | 1.69 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.017514 | 0.017514 | 0.017514 | 0.0 | 0.28 Other | | 0.3865 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15573 Ave neighs/atom = 134.25 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 : 646069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646069 -221.56927 -221.56927 -79.086687 89.835096 -3.6225971 -323.47256 -221.56927 0 646100 -221.57179 -221.57179 -2.6560684 -7.3017705 -2.513589 1.8471543 -221.57179 0 646200 -221.57197 -221.57197 1.3339241 1.7474907 0.7610493 1.4932322 -221.57197 0 646300 -221.57198 -221.57198 -0.66266321 0.40965333 -1.0734223 -1.3242207 -221.57198 0 646400 -221.57198 -221.57198 0.50977645 0.0063556403 1.2384465 0.28452723 -221.57198 0 646500 -221.57198 -221.57198 0.082714668 -0.10261539 0.22437245 0.12638694 -221.57198 0 646600 -221.57198 -221.57198 0.088838338 0.075414978 0.091716097 0.09938394 -221.57198 0 646700 -221.57198 -221.57198 0.077416145 0.037004628 0.0043137606 0.19093005 -221.57198 0 646800 -221.57198 -221.57198 0.039357231 0.044434991 0.038741097 0.034895606 -221.57198 0 646900 -221.57198 -221.57198 -0.0011087947 0.003248671 0.00088910667 -0.0074641617 -221.57198 0 646952 -221.57198 -221.57198 -0.00039532695 0.00087663565 -2.9067607e-05 -0.0020335489 -221.57198 0 Loop time of 9.15037 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.569267281 -221.571980552 -221.571980552 Force two-norm initial, final = 0.759077 4.9266e-06 Force max component initial, final = 0.715391 4.49765e-06 Final line search alpha, max atom move = 1 4.49765e-06 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7823 | 7.7823 | 7.7823 | 0.0 | 85.05 Neigh | 0.35445 | 0.35445 | 0.35445 | 0.0 | 3.87 Comm | 0.37218 | 0.37218 | 0.37218 | 0.0 | 4.07 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.0018611 | 0.0018611 | 0.0018611 | 0.0 | 0.02 Other | | 0.6393 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 646952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646952 -221.65672 -221.65672 -84.364499 102.96471 15.774075 -371.83228 -221.65672 0 647000 -221.66033 -221.66033 -2.0398997 -2.9280403 3.0759154 -6.2675743 -221.66033 0 647100 -221.66044 -221.66044 -1.7887982 1.7467643 3.0834961 -10.196655 -221.66044 0 647200 -221.66045 -221.66045 0.19463771 -0.36833969 0.62073468 0.33151815 -221.66045 0 647300 -221.66045 -221.66045 0.17702161 -0.22873597 0.29058903 0.46921178 -221.66045 0 647400 -221.66045 -221.66045 0.13546153 0.050371662 0.32168306 0.034329876 -221.66045 0 647500 -221.66045 -221.66045 0.076237499 0.10961518 0.013443962 0.10565336 -221.66045 0 647600 -221.66045 -221.66045 0.075273707 -0.0026837046 0.079055427 0.1494494 -221.66045 0 647700 -221.66045 -221.66045 -0.058338387 -0.075597574 -0.10381863 0.0044010468 -221.66045 0 647800 -221.66045 -221.66045 -0.00025033249 -0.00039754302 -0.00011242254 -0.00024103191 -221.66045 0 647805 -221.66045 -221.66045 2.36589e-05 5.5256377e-05 -9.4212148e-05 0.00010993247 -221.66045 0 Loop time of 8.92377 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.656717421 -221.660447711 -221.660447711 Force two-norm initial, final = 0.873189 9.45867e-07 Force max component initial, final = 0.822125 2.43081e-07 Final line search alpha, max atom move = 1 2.43081e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7762 | 7.7762 | 7.7762 | 0.0 | 87.14 Neigh | 0.44719 | 0.44719 | 0.44719 | 0.0 | 5.01 Comm | 0.25512 | 0.25512 | 0.25512 | 0.0 | 2.86 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.001734 | 0.001734 | 0.001734 | 0.0 | 0.02 Other | | 0.4432 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 647805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647805 -221.75503 -221.75503 -86.952725 111.01227 36.698194 -408.56864 -221.75503 0 647900 -221.75968 -221.75968 0.080747655 3.6368445 -0.14918318 -3.2454184 -221.75968 0 648000 -221.75969 -221.75969 0.15776782 0.43045898 0.063173978 -0.02032948 -221.75969 0 648100 -221.75969 -221.75969 0.23966056 1.5301467 -0.17977875 -0.63138627 -221.75969 0 648200 -221.75969 -221.75969 0.028373849 0.039539419 0.074715746 -0.029133617 -221.75969 0 648292 -221.75969 -221.75969 0.0063206291 0.0089475187 0.0024419186 0.00757245 -221.75969 0 Loop time of 5.1976 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.755025748 -221.759694974 -221.759694974 Force two-norm initial, final = 0.961108 3.52787e-05 Force max component initial, final = 0.903076 1.9767e-05 Final line search alpha, max atom move = 1 1.9767e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3905 | 4.3905 | 4.3905 | 0.0 | 84.47 Neigh | 0.40498 | 0.40498 | 0.40498 | 0.0 | 7.79 Comm | 0.060123 | 0.060123 | 0.060123 | 0.0 | 1.16 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.017241 | 0.017241 | 0.017241 | 0.0 | 0.33 Other | | 0.3246 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 648292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648292 -221.86163 -221.86163 -79.898664 140.57665 47.225986 -427.49863 -221.86163 0 648300 -221.86514 -221.86514 -5.2345233 -15.321695 14.074349 -14.456224 -221.86514 0 648400 -221.86679 -221.86679 -9.5873766 7.0533213 -21.75637 -14.059081 -221.86679 0 648500 -221.86687 -221.86687 1.8188049 3.1930954 0.49841334 1.7649059 -221.86687 0 648600 -221.86687 -221.86687 0.43251785 1.7213686 0.55008454 -0.97389956 -221.86687 0 648700 -221.86687 -221.86687 -0.0024481317 -0.014320349 -0.0083465287 0.015322482 -221.86687 0 648800 -221.86687 -221.86687 0.003186812 0.0031114645 0.0019786239 0.0044703478 -221.86687 0 648900 -221.86687 -221.86687 -1.1927567e-05 -2.4013803e-06 -1.4048576e-05 -1.9332745e-05 -221.86687 0 648972 -221.86687 -221.86687 3.0389109e-06 -2.6951543e-06 5.0304925e-07 1.1308838e-05 -221.86687 0 Loop time of 7.2887 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 = -221.861633551 -221.866870269 -221.866870269 Force two-norm initial, final = 1.02277 3.02436e-08 Force max component initial, final = 0.944608 2.49923e-08 Final line search alpha, max atom move = 1 2.49923e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1963 | 6.1963 | 6.1963 | 0.0 | 85.01 Neigh | 0.62693 | 0.62693 | 0.62693 | 0.0 | 8.60 Comm | 0.15982 | 0.15982 | 0.15982 | 0.0 | 2.19 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 0.02 Other | | 0.304 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 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 : 648972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648972 -221.97147 -221.97147 -95.166131 102.68966 49.602476 -437.79052 -221.97147 0 649000 -221.97645 -221.97645 -22.823957 -40.055413 0.87736225 -29.293818 -221.97645 0 649100 -221.97705 -221.97705 1.3334777 1.3371907 0.94066509 1.7225773 -221.97705 0 649200 -221.97706 -221.97706 0.21602021 1.2768187 -1.534941 0.90618291 -221.97706 0 649300 -221.97706 -221.97706 -0.3830757 0.07061582 0.061548625 -1.2813915 -221.97706 0 649400 -221.97706 -221.97706 0.089248299 0.037025897 -0.12147306 0.35219206 -221.97706 0 649472 -221.97706 -221.97706 -0.0011528445 -0.020604203 0.017063231 8.2438547e-05 -221.97706 0 Loop time of 5.4531 on 1 procs for 500 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.971474118 -221.97706431 -221.97706431 Force two-norm initial, final = 1.02398 5.91577e-05 Force max component initial, final = 0.967051 4.54884e-05 Final line search alpha, max atom move = 1 4.54884e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3739 | 4.3739 | 4.3739 | 0.0 | 80.21 Neigh | 0.46965 | 0.46965 | 0.46965 | 0.0 | 8.61 Comm | 0.26169 | 0.26169 | 0.26169 | 0.0 | 4.80 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.02 Other | | 0.3466 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 129 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649472 -222.07832 -222.07832 -90.286241 86.913219 60.557561 -418.3295 -222.07832 0 649500 -222.08286 -222.08286 -3.0532922 14.441858 -5.2144703 -18.387264 -222.08286 0 649600 -222.08349 -222.08349 -5.6963847 -1.8537926 -8.5001364 -6.735225 -222.08349 0 649700 -222.0835 -222.0835 -0.06010261 -0.3651319 0.087734368 0.097089704 -222.0835 0 649800 -222.0835 -222.0835 -0.61646286 -0.98810504 0.57281526 -1.4340988 -222.0835 0 649900 -222.0835 -222.0835 0.018766032 0.043822394 -0.021847137 0.034322838 -222.0835 0 650000 -222.0835 -222.0835 0.023672971 0.036599872 0.040917376 -0.0064983347 -222.0835 0 650100 -222.0835 -222.0835 0.0037050107 -0.0050978744 -0.0037084981 0.019921405 -222.0835 0 650200 -222.0835 -222.0835 0.003225178 0.0024304047 0.0032158278 0.0040293015 -222.0835 0 650226 -222.0835 -222.0835 0.00014538742 -0.00035713627 -0.00021043232 0.0010037309 -222.0835 0 Loop time of 7.91957 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.078317334 -222.083504315 -222.083504315 Force two-norm initial, final = 0.977162 2.41654e-06 Force max component initial, final = 0.923753 2.21684e-06 Final line search alpha, max atom move = 1 2.21684e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8113 | 6.8113 | 6.8113 | 0.0 | 86.01 Neigh | 0.33159 | 0.33159 | 0.33159 | 0.0 | 4.19 Comm | 0.19755 | 0.19755 | 0.19755 | 0.0 | 2.49 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.02 Other | | 0.5773 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 Neighbor list builds = 123 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 : 650226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650226 -222.17451 -222.17451 -85.411 60.820083 57.003744 -374.05683 -222.17451 0 650300 -222.17863 -222.17863 -15.114607 -4.6296165 0.70339558 -41.417599 -222.17863 0 650400 -222.17878 -222.17878 7.9298573 3.5233569 8.8643148 11.4019 -222.17878 0 650500 -222.17879 -222.17879 0.72293433 0.30556084 0.27788426 1.5853579 -222.17879 0 650600 -222.17879 -222.17879 0.076619225 0.057704765 -0.17615653 0.34830944 -222.17879 0 650700 -222.17879 -222.17879 -0.01411421 0.039465413 0.039372251 -0.12118029 -222.17879 0 650800 -222.17879 -222.17879 -0.0026390647 -0.027975495 0.004410198 0.015648103 -222.17879 0 650900 -222.17879 -222.17879 -0.030191496 -0.038732632 -0.0083890178 -0.043452837 -222.17879 0 650915 -222.17879 -222.17879 0.0099197679 0.007187243 0.014988537 0.0075835236 -222.17879 0 Loop time of 7.37201 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 = -222.174510156 -222.178789661 -222.178789661 Force two-norm initial, final = 0.868471 5.26197e-05 Force max component initial, final = 0.825749 3.30776e-05 Final line search alpha, max atom move = 1 3.30776e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1121 | 6.1121 | 6.1121 | 0.0 | 82.91 Neigh | 0.58429 | 0.58429 | 0.58429 | 0.0 | 7.93 Comm | 0.20455 | 0.20455 | 0.20455 | 0.0 | 2.77 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.02 Other | | 0.4695 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650915 -222.25324 -222.25324 -74.761976 24.262526 56.269559 -304.81801 -222.25324 0 651000 -222.25602 -222.25602 1.7416133 2.22089 1.278857 1.725093 -222.25602 0 651100 -222.2561 -222.2561 -0.84701529 -3.2523801 -0.15169442 0.8630286 -222.2561 0 651200 -222.2561 -222.2561 -0.99652368 -2.4518364 1.7320465 -2.2697811 -222.2561 0 651300 -222.2561 -222.2561 -0.065171674 -0.11528921 -0.1833528 0.10312698 -222.2561 0 651400 -222.2561 -222.2561 -0.072313851 -0.081837302 0.013471909 -0.14857616 -222.2561 0 651500 -222.2561 -222.2561 0.039038859 0.21547255 0.085088227 -0.1834442 -222.2561 0 651600 -222.2561 -222.2561 -0.04286121 -0.032463704 0.010107523 -0.10622745 -222.2561 0 651700 -222.2561 -222.2561 -0.058057058 -0.052916455 -0.093459429 -0.027795289 -222.2561 0 651787 -222.2561 -222.2561 0.00043042392 0.0013599217 0.00073664774 -0.00080529766 -222.2561 0 Loop time of 9.07193 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.253236307 -222.256103114 -222.256103114 Force two-norm initial, final = 0.704977 6.58906e-06 Force max component initial, final = 0.672712 3.00029e-06 Final line search alpha, max atom move = 1 3.00029e-06 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7717 | 7.7717 | 7.7717 | 0.0 | 85.67 Neigh | 0.41011 | 0.41011 | 0.41011 | 0.0 | 4.52 Comm | 0.21835 | 0.21835 | 0.21835 | 0.0 | 2.41 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0018084 | 0.0018084 | 0.0018084 | 0.0 | 0.02 Other | | 0.6696 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651787 -222.30854 -222.30854 -52.676617 -21.853944 73.613 -209.78891 -222.30854 0 651800 -222.30965 -222.30965 6.4138416 7.9075339 0.85915842 10.474832 -222.30965 0 651900 -222.30992 -222.30992 -2.235637 -8.3044888 4.4385532 -2.8409753 -222.30992 0 652000 -222.30994 -222.30994 1.1785725 1.5008002 1.4847206 0.55019681 -222.30994 0 652100 -222.30994 -222.30994 0.18268701 -0.46784943 0.85530397 0.16060649 -222.30994 0 652200 -222.30994 -222.30994 0.13237477 0.19979233 0.054630772 0.1427012 -222.30994 0 652300 -222.30994 -222.30994 0.054977037 0.03245273 0.085756372 0.046722009 -222.30994 0 652400 -222.30994 -222.30994 0.022570406 0.063802671 -0.019259252 0.023167799 -222.30994 0 652500 -222.30994 -222.30994 -0.36647126 -0.12656911 -0.44295378 -0.52989089 -222.30994 0 652600 -222.30994 -222.30994 -0.022758113 -0.005883553 -0.034500783 -0.027890004 -222.30994 0 652700 -222.30994 -222.30994 -0.0075174351 -0.012381089 -9.3902818e-05 -0.010077314 -222.30994 0 652800 -222.30994 -222.30994 -0.0035979312 -0.0017336189 -0.0046120159 -0.0044481588 -222.30994 0 652900 -222.30994 -222.30994 6.7170538e-06 -1.8591528e-06 -6.3089234e-06 2.8319238e-05 -222.30994 0 653000 -222.30994 -222.30994 -5.6860689e-09 -9.7510334e-08 6.3604634e-07 -5.5559421e-07 -222.30994 0 653100 -222.30994 -222.30994 1.3047791e-08 -9.7267281e-09 2.6742455e-08 2.2127646e-08 -222.30994 0 653107 -222.30994 -222.30994 -1.3553612e-08 -3.322188e-08 -1.7628041e-08 1.0189086e-08 -222.30994 0 Loop time of 13.4762 on 1 procs for 1320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.308543003 -222.309942464 -222.309942464 Force two-norm initial, final = 0.505667 8.70043e-11 Force max component initial, final = 0.462879 7.32871e-11 Final line search alpha, max atom move = 1 7.32871e-11 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.878 | 11.878 | 11.878 | 0.0 | 88.14 Neigh | 0.4068 | 0.4068 | 0.4068 | 0.0 | 3.02 Comm | 0.28795 | 0.28795 | 0.28795 | 0.0 | 2.14 Output | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.00 Modify | 0.0027514 | 0.0027514 | 0.0027514 | 0.0 | 0.02 Other | | 0.9004 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 653107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653107 -222.3354 -222.3354 -25.951776 -88.308553 109.1299 -98.676672 -222.3354 0 653200 -222.33573 -222.33573 0.14036939 2.5578348 -0.72996708 -1.4067595 -222.33573 0 653300 -222.33574 -222.33574 0.84677974 1.8836748 0.72287069 -0.06620625 -222.33574 0 653400 -222.33574 -222.33574 0.70907921 0.79230292 0.42553536 0.90939936 -222.33574 0 653500 -222.33574 -222.33574 0.21534731 0.11656059 0.18869871 0.34078263 -222.33574 0 653600 -222.33574 -222.33574 0.00046343073 0.0029799092 -0.0029099614 0.0013203444 -222.33574 0 653676 -222.33574 -222.33574 2.2118624e-06 1.4476761e-05 -3.6002001e-06 -4.2409741e-06 -222.33574 0 Loop time of 5.86136 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.335398369 -222.335739716 -222.335739716 Force two-norm initial, final = 0.382462 6.42553e-08 Force max component initial, final = 0.240743 3.19385e-08 Final line search alpha, max atom move = 1 3.19385e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9689 | 4.9689 | 4.9689 | 0.0 | 84.77 Neigh | 0.26732 | 0.26732 | 0.26732 | 0.0 | 4.56 Comm | 0.19562 | 0.19562 | 0.19562 | 0.0 | 3.34 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.041794 | 0.041794 | 0.041794 | 0.0 | 0.71 Other | | 0.3875 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653676 -222.33308 -222.33308 -25.814663 -164.41006 99.077554 -12.111484 -222.33308 0 653700 -222.3332 -222.3332 -0.32951052 -0.28256399 -0.72230205 0.016334492 -222.3332 0 653800 -222.33321 -222.33321 -0.59421012 0.16258514 -1.2603897 -0.68482585 -222.33321 0 653900 -222.33321 -222.33321 -0.3418143 -0.83438183 0.085891823 -0.27695288 -222.33321 0 654000 -222.33321 -222.33321 0.039714092 0.25961087 0.38189099 -0.52235959 -222.33321 0 654100 -222.33321 -222.33321 0.024553586 0.12062708 -0.18029597 0.13332964 -222.33321 0 654200 -222.33321 -222.33321 -0.0053932592 -0.022988916 0.033758647 -0.026949509 -222.33321 0 654300 -222.33321 -222.33321 -0.0087445659 -0.020987273 0.0023249542 -0.0075713789 -222.33321 0 654400 -222.33321 -222.33321 0.00022493831 0.00070760393 0.00021750745 -0.00025029646 -222.33321 0 654447 -222.33321 -222.33321 0.00010556405 -0.00096647228 0.0010219754 0.00026118902 -222.33321 0 Loop time of 7.67717 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.333083854 -222.333209383 -222.333209383 Force two-norm initial, final = 0.424732 3.34414e-06 Force max component initial, final = 0.362669 2.25375e-06 Final line search alpha, max atom move = 1 2.25375e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8188 | 6.8188 | 6.8188 | 0.0 | 88.82 Neigh | 0.064689 | 0.064689 | 0.064689 | 0.0 | 0.84 Comm | 0.209 | 0.209 | 0.209 | 0.0 | 2.72 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0016322 | 0.0016322 | 0.0016322 | 0.0 | 0.02 Other | | 0.5828 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 654447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654447 -222.30532 -222.30532 19.765491 -149.96526 98.195879 111.06585 -222.30532 0 654500 -222.30576 -222.30576 -0.83806114 -1.4646669 -0.72942275 -0.32009375 -222.30576 0 654600 -222.30577 -222.30577 0.16690503 0.3537398 0.069434824 0.077540477 -222.30577 0 654700 -222.30578 -222.30578 -0.71154881 -0.70300376 -0.25831331 -1.1733293 -222.30578 0 654800 -222.30578 -222.30578 -0.095493556 -0.23361451 0.17164909 -0.22451526 -222.30578 0 654900 -222.30578 -222.30578 -0.0034134283 -0.010081175 -0.0067251824 0.0065660729 -222.30578 0 655000 -222.30578 -222.30578 -2.3521116e-05 -7.4797337e-05 1.5408454e-05 -1.1174464e-05 -222.30578 0 655016 -222.30578 -222.30578 -0.00035230829 -0.0002604797 -0.00034020744 -0.00045623772 -222.30578 0 Loop time of 5.89302 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.305320778 -222.305775672 -222.305775672 Force two-norm initial, final = 0.469206 1.3826e-06 Force max component initial, final = 0.330785 1.00626e-06 Final line search alpha, max atom move = 1 1.00626e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0124 | 5.0124 | 5.0124 | 0.0 | 85.06 Neigh | 0.25036 | 0.25036 | 0.25036 | 0.0 | 4.25 Comm | 0.1593 | 0.1593 | 0.1593 | 0.0 | 2.70 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.02 Other | | 0.4695 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655016 -222.25903 -222.25903 66.130838 -148.29902 133.46554 213.226 -222.25903 0 655100 -222.26031 -222.26031 6.0530497 13.722573 2.2782566 2.1583199 -222.26031 0 655200 -222.26032 -222.26032 0.0016707061 0.071366485 -0.25368235 0.18732799 -222.26032 0 655300 -222.26032 -222.26032 -0.84392715 -1.4201015 -0.2974493 -0.81423067 -222.26032 0 655400 -222.26032 -222.26032 0.015789834 0.041482289 0.027428638 -0.021541425 -222.26032 0 655500 -222.26032 -222.26032 -0.00112573 -0.0024842486 0.0038655284 -0.0047584699 -222.26032 0 655600 -222.26032 -222.26032 -3.6461563e-05 9.0099997e-05 -0.00037866095 0.00017917626 -222.26032 0 655605 -222.26032 -222.26032 5.8229218e-05 7.9054285e-05 -2.8845441e-05 0.00012447881 -222.26032 0 Loop time of 6.10465 on 1 procs for 589 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.259027843 -222.260324509 -222.260324509 Force two-norm initial, final = 0.652882 5.99092e-07 Force max component initial, final = 0.470347 2.74564e-07 Final line search alpha, max atom move = 1 2.74564e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3107 | 5.3107 | 5.3107 | 0.0 | 86.99 Neigh | 0.28244 | 0.28244 | 0.28244 | 0.0 | 4.63 Comm | 0.082673 | 0.082673 | 0.082673 | 0.0 | 1.35 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.021582 | 0.021582 | 0.021582 | 0.0 | 0.35 Other | | 0.4071 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 65 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655605 -222.20232 -222.20232 70.980408 -161.2764 118.16908 256.04855 -222.20232 0 655700 -222.20411 -222.20411 -1.1350031 -0.85282371 -0.77842763 -1.7737581 -222.20411 0 655800 -222.20412 -222.20412 0.3583643 0.27005678 0.26595142 0.53908471 -222.20412 0 655900 -222.20412 -222.20412 0.16585233 0.15180115 0.24772021 0.098035632 -222.20412 0 656000 -222.20412 -222.20412 -0.20824834 -0.18831167 -0.37519526 -0.061238102 -222.20412 0 656100 -222.20412 -222.20412 -0.0012710596 -0.0044105305 -0.0013669989 0.0019643506 -222.20412 0 656114 -222.20412 -222.20412 -0.00091305754 -0.00089699622 -0.00070208739 -0.001140089 -222.20412 0 Loop time of 5.28811 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 = -222.202317039 -222.204119518 -222.204119518 Force two-norm initial, final = 0.728153 4.99502e-06 Force max component initial, final = 0.5649 2.51504e-06 Final line search alpha, max atom move = 1 2.51504e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.53 | 4.53 | 4.53 | 0.0 | 85.66 Neigh | 0.28061 | 0.28061 | 0.28061 | 0.0 | 5.31 Comm | 0.13655 | 0.13655 | 0.13655 | 0.0 | 2.58 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.041639 | 0.041639 | 0.041639 | 0.0 | 0.79 Other | | 0.2991 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656114 -222.14231 -222.14231 61.709967 -164.95008 98.458703 251.62128 -222.14231 0 656200 -222.14413 -222.14413 -2.1895323 -7.0766814 -5.1215494 5.6296338 -222.14413 0 656300 -222.14415 -222.14415 -0.10211383 1.2726547 -2.427082 0.84808585 -222.14415 0 656400 -222.14415 -222.14415 0.66603153 0.87284685 1.0195225 0.10572527 -222.14415 0 656500 -222.14415 -222.14415 0.0086944871 0.0065771864 0.024065704 -0.0045594289 -222.14415 0 656600 -222.14415 -222.14415 2.9712995e-05 -2.9386518e-05 -5.556005e-05 0.00017408555 -222.14415 0 656700 -222.14415 -222.14415 4.6131616e-05 -5.4376086e-06 6.9189604e-05 7.4642853e-05 -222.14415 0 656800 -222.14415 -222.14415 4.5884489e-08 5.021331e-08 5.0339065e-08 3.7101091e-08 -222.14415 0 656900 -222.14415 -222.14415 3.3689641e-09 1.2990276e-09 7.4346531e-09 1.3732115e-09 -222.14415 0 656958 -222.14415 -222.14415 -5.5502699e-12 7.1006381e-10 4.0544982e-10 -1.1321644e-09 -222.14415 0 Loop time of 8.60952 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.142312578 -222.144146632 -222.144146632 Force two-norm initial, final = 0.71124 3.47788e-12 Force max component initial, final = 0.555232 2.49798e-12 Final line search alpha, max atom move = 1 2.49798e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6109 | 7.6109 | 7.6109 | 0.0 | 88.40 Neigh | 0.23826 | 0.23826 | 0.23826 | 0.0 | 2.77 Comm | 0.11302 | 0.11302 | 0.11302 | 0.0 | 1.31 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.042391 | 0.042391 | 0.042391 | 0.0 | 0.49 Other | | 0.6047 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 656958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656958 -222.08436 -222.08436 60.474193 -148.30793 85.840802 243.8897 -222.08436 0 657000 -222.08596 -222.08596 0.0037192774 -2.8474672 1.7853244 1.0733007 -222.08596 0 657100 -222.08604 -222.08604 1.0560431 1.6951226 1.670632 -0.19762537 -222.08604 0 657200 -222.08604 -222.08604 0.42376182 0.93225541 -0.12999117 0.46902122 -222.08604 0 657300 -222.08604 -222.08604 0.091191751 -0.11835561 0.2278216 0.16410926 -222.08604 0 657400 -222.08604 -222.08604 -0.023881907 -0.036826288 0.013903035 -0.048722468 -222.08604 0 657500 -222.08604 -222.08604 -0.0078365739 -0.024850531 0.020170033 -0.018829224 -222.08604 0 657600 -222.08604 -222.08604 -0.0015144194 0.00035932162 0.0039546593 -0.008857239 -222.08604 0 657700 -222.08604 -222.08604 -3.0841524e-05 0.00056060792 -0.00056897144 -8.4161047e-05 -222.08604 0 657800 -222.08604 -222.08604 -1.0831348e-10 -8.4159732e-11 2.3762172e-09 -2.6169979e-09 -222.08604 0 657900 -222.08604 -222.08604 1.8530662e-08 1.6625168e-08 2.0162314e-08 1.8804504e-08 -222.08604 0 658000 -222.08604 -222.08604 -7.8743153e-10 -1.1049279e-09 -5.7743391e-10 -6.799328e-10 -222.08604 0 658042 -222.08604 -222.08604 -1.1230336e-09 -7.1111578e-10 -1.4523435e-09 -1.2056414e-09 -222.08604 0 Loop time of 10.9945 on 1 procs for 1084 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.084357741 -222.086040309 -222.086040309 Force two-norm initial, final = 0.670299 4.60404e-12 Force max component initial, final = 0.538259 3.2054e-12 Final line search alpha, max atom move = 1 3.2054e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5969 | 9.5969 | 9.5969 | 0.0 | 87.29 Neigh | 0.32189 | 0.32189 | 0.32189 | 0.0 | 2.93 Comm | 0.2807 | 0.2807 | 0.2807 | 0.0 | 2.55 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0022032 | 0.0022032 | 0.0022032 | 0.0 | 0.02 Other | | 0.7925 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 658042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658042 -222.03331 -222.03331 53.970664 -124.28611 70.631362 215.56675 -222.03331 0 658100 -222.03455 -222.03455 -2.9371136 -2.5504194 -0.55865874 -5.7022628 -222.03455 0 658200 -222.03461 -222.03461 -0.46804791 -0.38220432 -0.48671166 -0.53522775 -222.03461 0 658300 -222.03461 -222.03461 -0.45045907 -0.87969216 -0.18253635 -0.28914869 -222.03461 0 658400 -222.03461 -222.03461 2.2281408e-05 0.23755132 0.018509504 -0.25599398 -222.03461 0 658472 -222.03461 -222.03461 0.01029394 0.011644725 0.014859272 0.0043778227 -222.03461 0 Loop time of 4.68646 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.033313792 -222.034608692 -222.034608692 Force two-norm initial, final = 0.582021 4.78916e-05 Force max component initial, final = 0.475829 3.2801e-05 Final line search alpha, max atom move = 1 3.2801e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9413 | 3.9413 | 3.9413 | 0.0 | 84.10 Neigh | 0.35176 | 0.35176 | 0.35176 | 0.0 | 7.51 Comm | 0.13973 | 0.13973 | 0.13973 | 0.0 | 2.98 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.02 Other | | 0.2526 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658472 -221.99249 -221.99249 43.626549 -95.186546 53.905417 172.16077 -221.99249 0 658500 -221.99322 -221.99322 -1.8676117 -8.7003385 -1.3964943 4.4939977 -221.99322 0 658600 -221.99331 -221.99331 -0.67792411 -1.2581356 -0.84865148 0.073014783 -221.99331 0 658700 -221.99331 -221.99331 0.18090687 -0.078606621 0.11015801 0.51116922 -221.99331 0 658800 -221.99331 -221.99331 0.025752668 0.032748228 0.073453078 -0.028943301 -221.99331 0 658900 -221.99331 -221.99331 0.0031028732 0.011541974 0.008841935 -0.01107529 -221.99331 0 659000 -221.99331 -221.99331 4.8074997e-05 9.3321644e-05 7.1808345e-06 4.3722512e-05 -221.99331 0 Loop time of 5.4788 on 1 procs for 528 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.992490242 -221.993310317 -221.993310317 Force two-norm initial, final = 0.459174 3.16477e-07 Force max component initial, final = 0.380073 2.06075e-07 Final line search alpha, max atom move = 1 2.06075e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.706 | 4.706 | 4.706 | 0.0 | 85.89 Neigh | 0.2395 | 0.2395 | 0.2395 | 0.0 | 4.37 Comm | 0.12503 | 0.12503 | 0.12503 | 0.0 | 2.28 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.02 Other | | 0.407 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659000 -221.96453 -221.96453 43.81621 -48.804621 41.484338 138.76891 -221.96453 0 659100 -221.96499 -221.96499 -0.32121073 -1.1584679 -0.37715967 0.57199535 -221.96499 0 659200 -221.96499 -221.96499 0.28627305 0.027933837 0.5823403 0.248545 -221.96499 0 659300 -221.96499 -221.96499 0.081728886 0.145766 0.0047005303 0.094720131 -221.96499 0 659400 -221.96499 -221.96499 -0.065790815 -0.034660457 -0.070926398 -0.09178559 -221.96499 0 659500 -221.96499 -221.96499 -0.0015487148 -0.0029573971 0.00053219302 -0.0022209404 -221.96499 0 659514 -221.96499 -221.96499 -0.020538863 -0.02451791 -0.0085578883 -0.02854079 -221.96499 0 Loop time of 5.31391 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.964533352 -221.964991476 -221.964991476 Force two-norm initial, final = 0.343526 8.63214e-05 Force max component initial, final = 0.306393 6.30148e-05 Final line search alpha, max atom move = 1 6.30148e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5628 | 4.5628 | 4.5628 | 0.0 | 85.86 Neigh | 0.24879 | 0.24879 | 0.24879 | 0.0 | 4.68 Comm | 0.16901 | 0.16901 | 0.16901 | 0.0 | 3.18 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.02 Other | | 0.3321 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 58 Dangerous builds = 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 : 659514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659514 -221.95126 -221.95126 35.032514 -4.9316318 29.711849 80.317326 -221.95126 0 659600 -221.95142 -221.95142 -2.2665335 -3.2201696 -0.35922073 -3.2202101 -221.95142 0 659700 -221.95142 -221.95142 -0.18084554 -0.40451303 -0.048870242 -0.089153358 -221.95142 0 659800 -221.95142 -221.95142 -0.17129528 0.049582883 0.22640329 -0.789872 -221.95142 0 659900 -221.95142 -221.95142 -0.039851815 0.1954796 0.048458903 -0.36349395 -221.95142 0 660000 -221.95142 -221.95142 0.0014059738 -0.012023029 0.038630099 -0.022389149 -221.95142 0 660100 -221.95142 -221.95142 0.00033088122 0.0003799239 -4.3940301e-05 0.00065666007 -221.95142 0 Loop time of 5.93161 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 = -221.951259919 -221.951420186 -221.951420186 Force two-norm initial, final = 0.192774 1.71969e-06 Force max component initial, final = 0.177356 1.45006e-06 Final line search alpha, max atom move = 1 1.45006e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2725 | 5.2725 | 5.2725 | 0.0 | 88.89 Neigh | 0.15789 | 0.15789 | 0.15789 | 0.0 | 2.66 Comm | 0.10137 | 0.10137 | 0.10137 | 0.0 | 1.71 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.02 Other | | 0.3984 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660100 -221.95327 -221.95327 -1.9380208 2.256776 -1.5853295 -6.4855091 -221.95327 0 660200 -221.95329 -221.95329 0.6789054 -0.17966926 1.6459712 0.5704143 -221.95329 0 660300 -221.95329 -221.95329 0.71172719 -0.20729551 1.0965998 1.2458773 -221.95329 0 660400 -221.95329 -221.95329 -0.051966303 -0.11554856 -0.1073448 0.066994451 -221.95329 0 660500 -221.95329 -221.95329 0.10113161 0.32793592 -0.064509949 0.039968861 -221.95329 0 660600 -221.95329 -221.95329 0.0046520786 0.005227638 0.0037078408 0.005020757 -221.95329 0 660700 -221.95329 -221.95329 -2.2465372e-05 -9.9854455e-06 -1.391874e-05 -4.3491931e-05 -221.95329 0 660800 -221.95329 -221.95329 -2.7035563e-08 1.3160577e-06 1.7916551e-06 -3.1888194e-06 -221.95329 0 660868 -221.95329 -221.95329 3.8639071e-08 1.3193735e-09 7.077201e-08 4.3825828e-08 -221.95329 0 Loop time of 7.61887 on 1 procs for 768 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.953273109 -221.953288256 -221.953288256 Force two-norm initial, final = 0.01973 2.29142e-10 Force max component initial, final = 0.0143226 1.56292e-10 Final line search alpha, max atom move = 1 1.56292e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8602 | 6.8602 | 6.8602 | 0.0 | 90.04 Neigh | 0.083619 | 0.083619 | 0.083619 | 0.0 | 1.10 Comm | 0.1519 | 0.1519 | 0.1519 | 0.0 | 1.99 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.038082 | 0.038082 | 0.038082 | 0.0 | 0.50 Other | | 0.4848 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 660868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660868 -221.96995 -221.96995 -24.292446 23.763328 -26.818679 -69.821987 -221.96995 0 660900 -221.97008 -221.97008 -3.0108324 -5.6820619 -0.77271757 -2.5777178 -221.97008 0 661000 -221.97009 -221.97009 -1.3706928 -2.9777117 -2.3991481 1.2647814 -221.97009 0 661100 -221.97009 -221.97009 0.66775023 0.4131441 0.45901813 1.1310885 -221.97009 0 661200 -221.97009 -221.97009 -0.23946444 -0.025647582 -0.93325552 0.24050979 -221.97009 0 661300 -221.97009 -221.97009 -0.14542875 -0.016601006 -0.35863764 -0.061047611 -221.97009 0 661400 -221.97009 -221.97009 -0.0039988447 -0.0056015115 -0.003583609 -0.0028114134 -221.97009 0 661460 -221.97009 -221.97009 0.0010168037 0.0097495643 0.0012148771 -0.0079140304 -221.97009 0 Loop time of 6.01951 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 = -221.969953719 -221.970092078 -221.970092078 Force two-norm initial, final = 0.177049 2.79266e-05 Force max component initial, final = 0.154194 2.15286e-05 Final line search alpha, max atom move = 1 2.15286e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2593 | 5.2593 | 5.2593 | 0.0 | 87.37 Neigh | 0.20168 | 0.20168 | 0.20168 | 0.0 | 3.35 Comm | 0.18304 | 0.18304 | 0.18304 | 0.0 | 3.04 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.02 Other | | 0.3741 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 661460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661460 -222.00013 -222.00013 -31.188366 66.749089 -37.118817 -123.19537 -222.00013 0 661500 -222.00054 -222.00054 -1.9514512 -0.70210101 -2.0735456 -3.0787071 -222.00054 0 661600 -222.00057 -222.00057 0.043586098 2.1534863 -0.58681402 -1.435914 -222.00057 0 661700 -222.00057 -222.00057 -0.0064112128 -0.0013145986 -0.027482734 0.0095636941 -222.00057 0 661800 -222.00057 -222.00057 -0.001084789 0.0011787135 -0.0071264594 0.0026933788 -222.00057 0 661857 -222.00057 -222.00057 -3.8769186e-05 0.00010350657 3.0973444e-05 -0.00025078758 -222.00057 0 Loop time of 4.10834 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 = -222.000134906 -222.000569291 -222.000569291 Force two-norm initial, final = 0.326391 1.0693e-06 Force max component initial, final = 0.272045 5.53821e-07 Final line search alpha, max atom move = 1 5.53821e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.535 | 3.535 | 3.535 | 0.0 | 86.05 Neigh | 0.15166 | 0.15166 | 0.15166 | 0.0 | 3.69 Comm | 0.13539 | 0.13539 | 0.13539 | 0.0 | 3.30 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.02 Other | | 0.2853 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 661857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661857 -222.04219 -222.04219 -42.890396 96.601696 -53.292488 -171.9804 -222.04219 0 661900 -222.04298 -222.04298 5.2170927 7.1208871 11.704434 -3.174043 -222.04298 0 662000 -222.04304 -222.04304 -1.7017458 -6.16091 2.3492849 -1.2936122 -222.04304 0 662100 -222.04305 -222.04305 0.86817641 2.1303956 0.48338039 -0.0092467967 -222.04305 0 662200 -222.04305 -222.04305 -0.18871407 0.076343698 -0.65563298 0.013147061 -222.04305 0 662300 -222.04305 -222.04305 -0.007730414 0.032089711 0.010667455 -0.065948407 -222.04305 0 662400 -222.04305 -222.04305 0.037932532 0.034567251 0.074745298 0.0044850482 -222.04305 0 662500 -222.04305 -222.04305 0.093384367 0.025734568 0.030471532 0.223947 -222.04305 0 662600 -222.04305 -222.04305 0.031084075 0.041715428 0.052813245 -0.0012764478 -222.04305 0 662700 -222.04305 -222.04305 3.7601599e-06 -7.4805699e-05 -0.00012174029 0.00020782646 -222.04305 0 662788 -222.04305 -222.04305 5.152368e-09 -2.3777861e-06 1.8618058e-06 5.3143745e-07 -222.04305 0 Loop time of 9.76403 on 1 procs for 931 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.042190814 -222.043048429 -222.043048429 Force two-norm initial, final = 0.459933 7.11109e-09 Force max component initial, final = 0.379739 5.24887e-09 Final line search alpha, max atom move = 1 5.24887e-09 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3125 | 8.3125 | 8.3125 | 0.0 | 85.13 Neigh | 0.59867 | 0.59867 | 0.59867 | 0.0 | 6.13 Comm | 0.18117 | 0.18117 | 0.18117 | 0.0 | 1.86 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.002001 | 0.002001 | 0.002001 | 0.0 | 0.02 Other | | 0.6694 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 140 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 : 662788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662788 -222.09376 -222.09376 -51.818659 122.84894 -68.427178 -209.87773 -222.09376 0 662800 -222.0948 -222.0948 -5.5272458 -0.20522808 -7.565001 -8.8115083 -222.0948 0 662900 -222.09506 -222.09506 0.99962502 -0.22415086 1.0716713 2.1513546 -222.09506 0 663000 -222.09506 -222.09506 -1.1204814 -1.3671524 -1.8993041 -0.094987719 -222.09506 0 663100 -222.09507 -222.09507 -0.86691374 -1.1840145 -0.55559474 -0.86113201 -222.09507 0 663200 -222.09507 -222.09507 0.0036927539 0.029403459 -0.014317748 -0.0040074493 -222.09507 0 663300 -222.09507 -222.09507 -9.380424e-05 -0.00061395128 0.00015961974 0.00017291882 -222.09507 0 663307 -222.09507 -222.09507 0.0002864748 0.00028204121 0.0008436552 -0.00026627202 -222.09507 0 Loop time of 5.65368 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.093763322 -222.095066029 -222.095066029 Force two-norm initial, final = 0.568438 2.40983e-06 Force max component initial, final = 0.463361 1.86251e-06 Final line search alpha, max atom move = 1 1.86251e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6346 | 4.6346 | 4.6346 | 0.0 | 81.98 Neigh | 0.47438 | 0.47438 | 0.47438 | 0.0 | 8.39 Comm | 0.15653 | 0.15653 | 0.15653 | 0.0 | 2.77 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.02 Other | | 0.3869 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 663307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663307 -222.15204 -222.15204 -44.082369 163.02164 -81.829001 -213.43975 -222.15204 0 663400 -222.15365 -222.15365 -2.8450214 -12.457402 -2.0896019 6.0119395 -222.15365 0 663500 -222.15367 -222.15367 0.38235386 0.33070753 1.2768238 -0.46046979 -222.15367 0 663600 -222.15367 -222.15367 0.20041918 0.87873503 -0.10600561 -0.17147188 -222.15367 0 663700 -222.15367 -222.15367 -0.30081411 -0.44417153 0.019493243 -0.47776404 -222.15367 0 663800 -222.15367 -222.15367 -0.0054977649 0.011472057 0.062119328 -0.09008468 -222.15367 0 663900 -222.15367 -222.15367 -0.018052994 -0.010752646 0.014838845 -0.058245181 -222.15367 0 663911 -222.15367 -222.15367 -0.0078868003 -0.0015494313 -0.011927054 -0.010183915 -222.15367 0 Loop time of 6.34117 on 1 procs for 604 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.152039734 -222.153669335 -222.153669335 Force two-norm initial, final = 0.631283 4.75677e-05 Force max component initial, final = 0.471155 2.63281e-05 Final line search alpha, max atom move = 1 2.63281e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.411 | 5.411 | 5.411 | 0.0 | 85.33 Neigh | 0.41063 | 0.41063 | 0.41063 | 0.0 | 6.48 Comm | 0.1297 | 0.1297 | 0.1297 | 0.0 | 2.05 Output | 0.020519 | 0.020519 | 0.020519 | 0.0 | 0.32 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.02 Other | | 0.3681 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 663911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663911 -222.21273 -222.21273 -45.851863 176.40044 -94.025313 -219.93071 -222.21273 0 664000 -222.21446 -222.21446 -0.33587487 -0.14565936 0.097920718 -0.95988597 -222.21446 0 664100 -222.21448 -222.21448 0.36948389 -0.13284621 0.37814259 0.86315529 -222.21448 0 664200 -222.21448 -222.21448 -0.020814639 -0.025302249 -0.020401643 -0.016740025 -222.21448 0 664300 -222.21448 -222.21448 -0.00059928462 -0.00075602106 -0.00092493529 -0.00011689751 -222.21448 0 664400 -222.21448 -222.21448 6.035744e-06 0.00019781592 -0.0001332589 -4.6449791e-05 -222.21448 0 664421 -222.21448 -222.21448 9.5711191e-06 -7.0263542e-06 -1.2648914e-05 4.8388625e-05 -222.21448 0 Loop time of 5.36276 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 = -222.212730045 -222.214479783 -222.214479783 Force two-norm initial, final = 0.667446 1.17001e-07 Force max component initial, final = 0.485404 1.06809e-07 Final line search alpha, max atom move = 1 1.06809e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.573 | 4.573 | 4.573 | 0.0 | 85.27 Neigh | 0.31557 | 0.31557 | 0.31557 | 0.0 | 5.88 Comm | 0.10087 | 0.10087 | 0.10087 | 0.0 | 1.88 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.02 Other | | 0.3721 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664421 -222.2692 -222.2692 -54.680352 161.38668 -103.1672 -222.26055 -222.2692 0 664500 -222.27072 -222.27072 -2.5824073 -6.4695432 3.5522485 -4.8299272 -222.27072 0 664600 -222.27075 -222.27075 0.16401983 0.18856358 0.15877751 0.14471839 -222.27075 0 664700 -222.27075 -222.27075 -0.17035053 0.025178605 -0.61754646 0.081316256 -222.27075 0 664800 -222.27075 -222.27075 -0.005189915 -0.01064482 -0.0066163513 0.001691426 -222.27075 0 664900 -222.27075 -222.27075 -1.0564827e-05 -1.0541064e-05 -1.1553781e-05 -9.599636e-06 -222.27075 0 664995 -222.27075 -222.27075 6.542605e-09 -3.7683129e-09 4.268812e-08 -1.9291992e-08 -222.27075 0 Loop time of 6.01192 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 = -222.269199429 -222.270748958 -222.270748958 Force two-norm initial, final = 0.657919 1.19004e-10 Force max component initial, final = 0.490466 9.42041e-11 Final line search alpha, max atom move = 1 9.42041e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1535 | 5.1535 | 5.1535 | 0.0 | 85.72 Neigh | 0.42581 | 0.42581 | 0.42581 | 0.0 | 7.08 Comm | 0.11968 | 0.11968 | 0.11968 | 0.0 | 1.99 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.02 Other | | 0.3116 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 664995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664995 -222.31324 -222.31324 -41.718906 153.5315 -104.9713 -173.71692 -222.31324 0 665000 -222.31386 -222.31386 -91.707298 -39.570517 -168.83886 -66.712516 -222.31386 0 665100 -222.31423 -222.31423 -4.3313541 -2.4722279 -5.7048789 -4.8169555 -222.31423 0 665200 -222.31423 -222.31423 0.37931044 0.61196472 -0.62792282 1.1538894 -222.31423 0 665300 -222.31423 -222.31423 -0.5610983 -1.2811785 -0.43132988 0.029213488 -222.31423 0 665400 -222.31423 -222.31423 0.031098369 -0.32663385 0.41958783 0.00034112812 -222.31423 0 665500 -222.31423 -222.31423 0.0080944128 0.00074368605 0.0046305351 0.018909017 -222.31423 0 665600 -222.31423 -222.31423 0.0038693894 0.0014489232 0.0041341117 0.0060251335 -222.31423 0 665700 -222.31423 -222.31423 1.6462901e-08 -1.6333072e-07 -3.0830033e-08 2.4354945e-07 -222.31423 0 665800 -222.31423 -222.31423 4.7436696e-10 -4.5909574e-09 -4.8341635e-09 1.0848222e-08 -222.31423 0 665853 -222.31423 -222.31423 -3.7703136e-08 -4.6975948e-08 -2.315821e-08 -4.2975249e-08 -222.31423 0 Loop time of 8.7524 on 1 procs for 858 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.313236784 -222.314234834 -222.314234834 Force two-norm initial, final = 0.569109 1.50231e-10 Force max component initial, final = 0.383287 1.03606e-10 Final line search alpha, max atom move = 1 1.03606e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6621 | 7.6621 | 7.6621 | 0.0 | 87.54 Neigh | 0.19731 | 0.19731 | 0.19731 | 0.0 | 2.25 Comm | 0.19476 | 0.19476 | 0.19476 | 0.0 | 2.23 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0017726 | 0.0017726 | 0.0017726 | 0.0 | 0.02 Other | | 0.6961 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665853 -222.33781 -222.33781 -22.607442 135.55794 -106.34008 -97.040184 -222.33781 0 665900 -222.33816 -222.33816 0.67490541 0.62285027 -2.9863651 4.388231 -222.33816 0 666000 -222.33818 -222.33818 -1.849173 -2.1251139 -5.5028147 2.0804095 -222.33818 0 666100 -222.33818 -222.33818 -0.88972263 -0.8187922 -1.0571644 -0.79321123 -222.33818 0 666200 -222.33819 -222.33819 0.60500603 1.1466988 0.48597529 0.18234395 -222.33819 0 666300 -222.33819 -222.33819 0.0020669555 0.0022728162 -0.01634868 0.02027673 -222.33819 0 666302 -222.33819 -222.33819 0.0071146326 -0.017368292 0.023568085 0.015144105 -222.33819 0 Loop time of 5.07801 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 = -222.337810462 -222.338185381 -222.338185381 Force two-norm initial, final = 0.439577 7.61892e-05 Force max component initial, final = 0.299061 5.2002e-05 Final line search alpha, max atom move = 1 5.2002e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9429 | 3.9429 | 3.9429 | 0.0 | 77.65 Neigh | 0.69395 | 0.69395 | 0.69395 | 0.0 | 13.67 Comm | 0.14735 | 0.14735 | 0.14735 | 0.0 | 2.90 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.02 Other | | 0.2927 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 666302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666302 -222.33669 -222.33669 2.1781336 118.09374 -99.308932 -12.250409 -222.33669 0 666400 -222.33675 -222.33675 -0.14143968 -0.68034503 0.14403358 0.11199242 -222.33675 0 666500 -222.33675 -222.33675 0.33874129 0.21182466 0.38867173 0.41572749 -222.33675 0 666600 -222.33675 -222.33675 -0.055910914 -0.28856203 0.16684427 -0.046014985 -222.33675 0 666700 -222.33675 -222.33675 -0.0047293576 -0.059209968 -0.0014043025 0.046426198 -222.33675 0 666800 -222.33675 -222.33675 -0.00051262483 -0.00021566887 7.4026837e-05 -0.0013962325 -222.33675 0 666837 -222.33675 -222.33675 0.00053112449 0.0011751683 0.0004530023 -3.4797127e-05 -222.33675 0 Loop time of 5.30079 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 = -222.336690975 -222.33675391 -222.33675391 Force two-norm initial, final = 0.341763 4.15847e-06 Force max component initial, final = 0.260517 2.59191e-06 Final line search alpha, max atom move = 1 2.59191e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7959 | 4.7959 | 4.7959 | 0.0 | 90.47 Neigh | 0.04164 | 0.04164 | 0.04164 | 0.0 | 0.79 Comm | 0.098089 | 0.098089 | 0.098089 | 0.0 | 1.85 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.02 Other | | 0.3639 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 666837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666837 -222.30656 -222.30656 23.315992 32.587873 -77.515439 114.87554 -222.30656 0 666900 -222.30703 -222.30703 -1.6398378 -2.8286928 -3.2543526 1.1635318 -222.30703 0 667000 -222.30704 -222.30704 -2.1945771 -4.7871484 1.3084128 -3.1049958 -222.30704 0 667100 -222.30704 -222.30704 -0.670665 -0.91862847 -1.0888588 -0.0045077505 -222.30704 0 667200 -222.30705 -222.30705 -0.056980975 -0.049449357 -0.064837249 -0.05665632 -222.30705 0 667300 -222.30705 -222.30705 0.0096369168 0.0041308931 0.013949356 0.010830501 -222.30705 0 667400 -222.30705 -222.30705 -0.0012085866 -0.0014025779 -0.0012619932 -0.00096118884 -222.30705 0 667420 -222.30705 -222.30705 -0.00047470376 -0.00035694658 -0.00056398696 -0.00050317773 -222.30705 0 Loop time of 5.92057 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 = -222.306557218 -222.307045398 -222.307045398 Force two-norm initial, final = 0.320904 2.24145e-06 Force max component initial, final = 0.253419 1.24439e-06 Final line search alpha, max atom move = 1 1.24439e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0851 | 5.0851 | 5.0851 | 0.0 | 85.89 Neigh | 0.22038 | 0.22038 | 0.22038 | 0.0 | 3.72 Comm | 0.1466 | 0.1466 | 0.1466 | 0.0 | 2.48 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.021553 | 0.021553 | 0.021553 | 0.0 | 0.36 Other | | 0.4467 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 667420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667420 -222.24853 -222.24853 78.379891 38.711145 -60.976644 257.40517 -222.24853 0 667500 -222.2503 -222.2503 0.17068392 2.3886622 1.0188981 -2.8955085 -222.2503 0 667600 -222.25033 -222.25033 0.26673692 0.46526483 0.30123875 0.033707169 -222.25033 0 667700 -222.25033 -222.25033 -0.071446182 0.044191469 -0.29447941 0.035949396 -222.25033 0 667800 -222.25033 -222.25033 -0.17760862 -0.30298524 -0.29142824 0.061587611 -222.25033 0 667900 -222.25033 -222.25033 -0.0020330836 0.019375214 -0.0060004 -0.019474065 -222.25033 0 668000 -222.25033 -222.25033 -0.0016039922 0.0039590831 0.0060528178 -0.014823877 -222.25033 0 668065 -222.25033 -222.25033 9.6408003e-05 -0.00025230609 0.00056088922 -1.9359128e-05 -222.25033 0 Loop time of 6.60756 on 1 procs for 645 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.248531367 -222.250330598 -222.250330598 Force two-norm initial, final = 0.604144 1.47309e-06 Force max component initial, final = 0.567876 1.23776e-06 Final line search alpha, max atom move = 1 1.23776e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7981 | 5.7981 | 5.7981 | 0.0 | 87.75 Neigh | 0.24487 | 0.24487 | 0.24487 | 0.0 | 3.71 Comm | 0.19471 | 0.19471 | 0.19471 | 0.0 | 2.95 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 0.02 Other | | 0.3684 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 668065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668065 -222.16644 -222.16644 76.342925 -32.597002 -75.026728 336.65251 -222.16644 0 668100 -222.16939 -222.16939 -2.0700173 -7.6290956 4.3817391 -2.9626954 -222.16939 0 668200 -222.16964 -222.16964 10.379966 15.939967 8.4719079 6.7280219 -222.16964 0 668300 -222.16965 -222.16965 0.31326855 0.62848007 -0.42465743 0.735983 -222.16965 0 668400 -222.16965 -222.16965 -0.48963127 -0.26673343 -0.37457034 -0.82759005 -222.16965 0 668500 -222.16965 -222.16965 -0.0153767 0.020082836 -0.029688924 -0.036524011 -222.16965 0 668590 -222.16965 -222.16965 4.7515681e-05 -0.003535619 0.0024018252 0.0012763408 -222.16965 0 Loop time of 5.48804 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 = -222.166436774 -222.169649938 -222.169649938 Force two-norm initial, final = 0.785202 1.00634e-05 Force max component initial, final = 0.742853 7.80422e-06 Final line search alpha, max atom move = 1 7.80422e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6792 | 4.6792 | 4.6792 | 0.0 | 85.26 Neigh | 0.34394 | 0.34394 | 0.34394 | 0.0 | 6.27 Comm | 0.08527 | 0.08527 | 0.08527 | 0.0 | 1.55 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.021374 | 0.021374 | 0.021374 | 0.0 | 0.39 Other | | 0.3581 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 79 Dangerous builds = 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 : 668590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668590 -222.06645 -222.06645 89.659595 -70.373913 -75.736192 415.08889 -222.06645 0 668600 -222.07013 -222.07013 -14.287816 -21.837087 -16.052452 -4.9739088 -222.07013 0 668700 -222.0711 -222.0711 0.59518247 2.4434809 -2.2140606 1.5561271 -222.0711 0 668800 -222.07113 -222.07113 1.7995368 2.0458721 1.5136118 1.8391265 -222.07113 0 668900 -222.07113 -222.07113 0.078089242 0.089766099 -0.035110658 0.17961229 -222.07113 0 669000 -222.07113 -222.07113 -0.0036337622 -0.0084832748 -0.011649595 0.0092315829 -222.07113 0 669100 -222.07113 -222.07113 -0.0066910938 -0.0068331873 -0.0070699226 -0.0061701716 -222.07113 0 669107 -222.07113 -222.07113 -0.00090028811 -0.0017150968 -0.0011640999 0.00017833241 -222.07113 0 Loop time of 5.43445 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.066452703 -222.071129531 -222.071129531 Force two-norm initial, final = 0.969024 5.54991e-06 Force max component initial, final = 0.916126 3.78685e-06 Final line search alpha, max atom move = 1 3.78685e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.585 | 4.585 | 4.585 | 0.0 | 84.37 Neigh | 0.35166 | 0.35166 | 0.35166 | 0.0 | 6.47 Comm | 0.17076 | 0.17076 | 0.17076 | 0.0 | 3.14 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.02 Other | | 0.3258 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 669107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669107 -221.9569 -221.9569 115.768 -97.144731 -26.40711 470.85584 -221.9569 0 669200 -221.9627 -221.9627 6.1094361 6.3672787 7.8456471 4.1153825 -221.9627 0 669300 -221.96271 -221.96271 -0.55916019 -0.134966 -0.87745728 -0.6650573 -221.96271 0 669400 -221.96271 -221.96271 -0.084686799 -0.16525482 0.15344258 -0.24224816 -221.96271 0 669500 -221.96271 -221.96271 -0.060462432 0.30334339 -0.45628675 -0.028443931 -221.96271 0 669600 -221.96271 -221.96271 0.037881122 -0.0006351606 0.068119839 0.046158687 -221.96271 0 669700 -221.96271 -221.96271 0.0037178177 2.7589978e-05 0.0060554657 0.0050703973 -221.96271 0 669734 -221.96271 -221.96271 -0.0030878432 0.0056506996 -0.015451689 0.00053745984 -221.96271 0 Loop time of 6.53873 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.956903342 -221.962714597 -221.962714597 Force two-norm initial, final = 1.09073 4.0334e-05 Force max component initial, final = 1.03946 3.41204e-05 Final line search alpha, max atom move = 1 3.41204e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7379 | 5.7379 | 5.7379 | 0.0 | 87.75 Neigh | 0.20902 | 0.20902 | 0.20902 | 0.0 | 3.20 Comm | 0.13435 | 0.13435 | 0.13435 | 0.0 | 2.05 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.0013008 | 0.0013008 | 0.0013008 | 0.0 | 0.02 Other | | 0.456 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 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 : 669734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669734 -221.84563 -221.84563 113.32236 -128.98106 -17.331984 486.28011 -221.84563 0 669800 -221.8515 -221.8515 0.79334786 12.137971 8.7733239 -18.531252 -221.8515 0 669900 -221.8517 -221.8517 1.1880269 0.37701053 3.5888381 -0.4017678 -221.8517 0 670000 -221.85171 -221.85171 0.47637924 0.46351363 -0.50124983 1.4668739 -221.85171 0 670100 -221.85171 -221.85171 0.23856634 -0.51526766 1.4804123 -0.24944565 -221.85171 0 670200 -221.85171 -221.85171 -0.075839699 -0.012876012 -0.12315594 -0.091487144 -221.85171 0 670300 -221.85171 -221.85171 -0.012479857 -0.013519983 -0.0060929797 -0.017826609 -221.85171 0 670365 -221.85171 -221.85171 9.5064062e-05 -6.2561794e-05 0.00015837979 0.00018937419 -221.85171 0 Loop time of 6.85667 on 1 procs for 631 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.845625222 -221.851708675 -221.851708675 Force two-norm initial, final = 1.1393 1.27043e-06 Force max component initial, final = 1.07385 4.18131e-07 Final line search alpha, max atom move = 1 4.18131e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.751 | 5.751 | 5.751 | 0.0 | 83.87 Neigh | 0.4364 | 0.4364 | 0.4364 | 0.0 | 6.36 Comm | 0.14914 | 0.14914 | 0.14914 | 0.0 | 2.18 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.02 Other | | 0.5186 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 135 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 : 670365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670365 -221.81974 -221.81974 33.088784 1.2298625 -40.03484 138.07133 -221.81974 0 670400 -221.8202 -221.8202 -1.1138155 -0.94275906 -0.50701149 -1.8916759 -221.8202 0 670500 -221.82024 -221.82024 0.84119134 1.8418614 -0.32154724 1.0032599 -221.82024 0 670600 -221.82024 -221.82024 0.2271356 0.47229307 -0.059535576 0.26864931 -221.82024 0 670700 -221.82024 -221.82024 0.087591544 -0.010525635 0.16328086 0.1100194 -221.82024 0 670800 -221.82024 -221.82024 -0.0034751892 -0.0009934088 -0.0055828759 -0.0038492828 -221.82024 0 670838 -221.82024 -221.82024 -2.7849644e-05 -6.7800831e-06 5.233509e-06 -8.2002357e-05 -221.82024 0 Loop time of 4.87652 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.819744254 -221.820243586 -221.820243586 Force two-norm initial, final = 0.325285 1.48697e-06 Force max component initial, final = 0.305005 3.30376e-07 Final line search alpha, max atom move = 1 3.30376e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1338 | 4.1338 | 4.1338 | 0.0 | 84.77 Neigh | 0.20268 | 0.20268 | 0.20268 | 0.0 | 4.16 Comm | 0.15118 | 0.15118 | 0.15118 | 0.0 | 3.10 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.02 Other | | 0.3877 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 49 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670838 -221.70428 -221.70428 107.23175 -148.31289 -19.052581 489.0607 -221.70428 0 670900 -221.71006 -221.71006 -0.36507302 1.2727397 2.3709916 -4.7389503 -221.71006 0 671000 -221.71018 -221.71018 -0.27641814 0.31261662 -0.38097826 -0.76089279 -221.71018 0 671100 -221.71018 -221.71018 0.11682858 0.25685635 0.29520595 -0.20157656 -221.71018 0 671200 -221.71018 -221.71018 0.088154551 0.089720938 0.077675607 0.097067107 -221.71018 0 671300 -221.71018 -221.71018 0.0025624416 -0.00098970986 -0.0038923475 0.012569382 -221.71018 0 671400 -221.71018 -221.71018 -0.0073788766 -0.010481364 -0.0089664054 -0.0026888607 -221.71018 0 671455 -221.71018 -221.71018 -0.00057158301 -0.0029868759 0.001747265 -0.00047513817 -221.71018 0 Loop time of 6.49922 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.704277737 -221.710182061 -221.710182061 Force two-norm initial, final = 1.15654 1.22348e-05 Force max component initial, final = 1.08046 6.60244e-06 Final line search alpha, max atom move = 1 6.60244e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5875 | 5.5875 | 5.5875 | 0.0 | 85.97 Neigh | 0.46714 | 0.46714 | 0.46714 | 0.0 | 7.19 Comm | 0.1101 | 0.1101 | 0.1101 | 0.0 | 1.69 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.02 Other | | 0.333 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 100 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 : 671455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671455 -221.60484 -221.60484 111.15008 -117.59413 -6.9959979 458.04036 -221.60484 0 671500 -221.6097 -221.6097 -2.0415466 0.89680961 -6.7740037 -0.24744572 -221.6097 0 671600 -221.60991 -221.60991 -0.84086822 1.3440497 -2.4469937 -1.4196606 -221.60991 0 671700 -221.60992 -221.60992 0.017172148 0.038423583 -0.076356284 0.089449145 -221.60992 0 671800 -221.60992 -221.60992 -0.14531527 -0.21207265 -0.3340788 0.11020564 -221.60992 0 671900 -221.60992 -221.60992 0.0010634709 0.0018798302 0.0070116384 -0.0057010561 -221.60992 0 671955 -221.60992 -221.60992 3.4541115e-06 -3.2238113e-05 -3.014371e-05 7.2744157e-05 -221.60992 0 Loop time of 5.33257 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.604842238 -221.609915537 -221.609915537 Force two-norm initial, final = 1.06992 6.34036e-07 Force max component initial, final = 1.01226 1.60747e-07 Final line search alpha, max atom move = 1 1.60747e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4097 | 4.4097 | 4.4097 | 0.0 | 82.69 Neigh | 0.33448 | 0.33448 | 0.33448 | 0.0 | 6.27 Comm | 0.11763 | 0.11763 | 0.11763 | 0.0 | 2.21 Output | 0.020474 | 0.020474 | 0.020474 | 0.0 | 0.38 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.02 Other | | 0.4492 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 671955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671955 -221.51822 -221.51822 84.15931 -121.12596 -8.2998346 381.90373 -221.51822 0 672000 -221.52178 -221.52178 -7.3412779 -19.406196 -4.2913011 1.6736636 -221.52178 0 672100 -221.52191 -221.52191 0.55320656 1.4632991 2.1119715 -1.9156509 -221.52191 0 672200 -221.52192 -221.52192 0.10237522 -0.35007389 -0.32945185 0.9866514 -221.52192 0 672300 -221.52192 -221.52192 0.7007617 -0.19137583 2.0707007 0.22296027 -221.52192 0 672400 -221.52192 -221.52192 0.068109062 0.16838994 -0.065829299 0.10176654 -221.52192 0 672500 -221.52192 -221.52192 0.10410733 0.024711209 0.13607618 0.1515346 -221.52192 0 672600 -221.52192 -221.52192 -0.0042827244 -0.026772291 -0.012327561 0.026251679 -221.52192 0 672619 -221.52192 -221.52192 -0.00046403481 0.011506264 -0.0046334594 -0.0082649094 -221.52192 0 Loop time of 6.97494 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.51821792 -221.521917963 -221.521917963 Force two-norm initial, final = 0.90761 3.33172e-05 Force max component initial, final = 0.844282 2.5448e-05 Final line search alpha, max atom move = 1 2.5448e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9598 | 5.9598 | 5.9598 | 0.0 | 85.45 Neigh | 0.44041 | 0.44041 | 0.44041 | 0.0 | 6.31 Comm | 0.13248 | 0.13248 | 0.13248 | 0.0 | 1.90 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.02 Other | | 0.4407 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 102 Dangerous builds = 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 : 672619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672619 -221.44567 -221.44567 68.489228 -106.24029 -5.7367819 317.44475 -221.44567 0 672700 -221.44818 -221.44818 -0.69503198 -2.0858467 2.678588 -2.6778373 -221.44818 0 672800 -221.44822 -221.44822 -0.45069574 0.28838349 0.52922567 -2.1696964 -221.44822 0 672900 -221.44822 -221.44822 0.67621339 0.83664614 0.26052624 0.93146778 -221.44822 0 673000 -221.44822 -221.44822 -0.011364175 0.023289791 -0.022431289 -0.034951028 -221.44822 0 673100 -221.44822 -221.44822 -0.0093141786 -0.0543552 0.0047545306 0.021658133 -221.44822 0 673200 -221.44822 -221.44822 -0.0071216399 0.029726192 -0.056852727 0.0057616152 -221.44822 0 673300 -221.44822 -221.44822 -0.0022400571 0.0047399993 0.0042576021 -0.015717773 -221.44822 0 673400 -221.44822 -221.44822 -9.5288442e-05 0.00010557081 -0.00036079163 -3.0644511e-05 -221.44822 0 673456 -221.44822 -221.44822 -1.1593627e-05 -5.9263956e-05 -2.7783455e-05 5.2266529e-05 -221.44822 0 Loop time of 8.65764 on 1 procs for 837 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.44566624 -221.44821904 -221.44821904 Force two-norm initial, final = 0.758285 2.39795e-07 Force max component initial, final = 0.701972 1.31098e-07 Final line search alpha, max atom move = 1 1.31098e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5366 | 7.5366 | 7.5366 | 0.0 | 87.05 Neigh | 0.35199 | 0.35199 | 0.35199 | 0.0 | 4.07 Comm | 0.23599 | 0.23599 | 0.23599 | 0.0 | 2.73 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.022034 | 0.022034 | 0.022034 | 0.0 | 0.25 Other | | 0.5107 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 673456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673456 -221.38861 -221.38861 57.951885 -87.429913 -3.7078781 264.99345 -221.38861 0 673500 -221.39018 -221.39018 -2.1494478 3.7478858 3.1327976 -13.329027 -221.39018 0 673600 -221.39028 -221.39028 -0.84031943 -2.4919348 -0.032252126 0.0032286414 -221.39028 0 673700 -221.39028 -221.39028 -0.11781833 0.010760283 -0.15726642 -0.20694885 -221.39028 0 673800 -221.39028 -221.39028 -0.064570371 -0.079887214 -0.0086694303 -0.10515447 -221.39028 0 673900 -221.39028 -221.39028 -3.5871727e-06 1.4968188e-05 -2.8215972e-05 2.4862656e-06 -221.39028 0 674000 -221.39028 -221.39028 -1.9887989e-08 -2.2317092e-08 -2.4339145e-07 2.0604458e-07 -221.39028 0 674073 -221.39028 -221.39028 4.0683624e-10 1.9319013e-09 -1.5932879e-09 8.8189532e-10 -221.39028 0 Loop time of 6.51782 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 = -221.388605563 -221.39028204 -221.39028204 Force two-norm initial, final = 0.630734 7.27357e-12 Force max component initial, final = 0.586119 4.27428e-12 Final line search alpha, max atom move = 1 4.27428e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5544 | 5.5544 | 5.5544 | 0.0 | 85.22 Neigh | 0.31435 | 0.31435 | 0.31435 | 0.0 | 4.82 Comm | 0.18381 | 0.18381 | 0.18381 | 0.0 | 2.82 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.02 Other | | 0.4637 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 674073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674073 -221.34811 -221.34811 39.299126 -67.457119 -3.7756162 189.13011 -221.34811 0 674100 -221.34889 -221.34889 0.93152173 19.146444 -15.325797 -1.0260819 -221.34889 0 674200 -221.34896 -221.34896 -0.6489093 -0.23343679 -0.47050214 -1.242789 -221.34896 0 674300 -221.34896 -221.34896 0.08057685 -0.35919334 0.06564213 0.53528176 -221.34896 0 674400 -221.34896 -221.34896 -0.20434142 0.21685855 -0.1228058 -0.70707701 -221.34896 0 674500 -221.34896 -221.34896 0.001439766 -0.049242776 0.093472099 -0.039910025 -221.34896 0 674600 -221.34896 -221.34896 -5.1882996e-05 -2.1272126e-05 -0.0001119592 -2.2417658e-05 -221.34896 0 674671 -221.34896 -221.34896 -0.00017342908 -0.00012900199 -0.00030665746 -8.4627789e-05 -221.34896 0 Loop time of 6.1322 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 = -221.348112622 -221.348964748 -221.348964748 Force two-norm initial, final = 0.453678 7.61479e-07 Force max component initial, final = 0.418404 6.78475e-07 Final line search alpha, max atom move = 1 6.78475e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2435 | 5.2435 | 5.2435 | 0.0 | 85.51 Neigh | 0.16548 | 0.16548 | 0.16548 | 0.0 | 2.70 Comm | 0.18412 | 0.18412 | 0.18412 | 0.0 | 3.00 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.021575 | 0.021575 | 0.021575 | 0.0 | 0.35 Other | | 0.5173 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 674671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674671 -221.3238 -221.3238 27.805792 -32.285141 1.0397343 114.66278 -221.3238 0 674700 -221.32415 -221.32415 -0.71166442 -0.36944043 -0.060981965 -1.7045709 -221.32415 0 674800 -221.32418 -221.32418 0.0002385099 -0.13719944 0.0069825802 0.13093239 -221.32418 0 674900 -221.32418 -221.32418 -0.29981917 -0.5489996 -0.21923738 -0.13122053 -221.32418 0 675000 -221.32418 -221.32418 -0.11694679 -0.079399196 -0.14802638 -0.1234148 -221.32418 0 675100 -221.32418 -221.32418 0.002069363 0.0077748239 0.0099091987 -0.011475934 -221.32418 0 675200 -221.32418 -221.32418 0.00073505989 0.00022533672 0.0011761244 0.0008037185 -221.32418 0 675300 -221.32418 -221.32418 1.3887243e-05 1.2049384e-05 2.5827857e-05 3.7844888e-06 -221.32418 0 675400 -221.32418 -221.32418 -2.9005269e-08 9.5508558e-07 -4.5167092e-07 -5.9043046e-07 -221.32418 0 675500 -221.32418 -221.32418 2.0186027e-10 -7.7238933e-09 -6.3835783e-09 1.4713052e-08 -221.32418 0 675600 -221.32418 -221.32418 9.8399648e-10 2.997657e-10 1.8353274e-09 8.1689628e-10 -221.32418 0 675626 -221.32418 -221.32418 3.8021421e-10 5.5887475e-10 4.7656056e-10 1.0520733e-10 -221.32418 0 Loop time of 9.7073 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.323796293 -221.324175966 -221.324175966 Force two-norm initial, final = 0.269393 2.14237e-12 Force max component initial, final = 0.253698 1.23672e-12 Final line search alpha, max atom move = 1 1.23672e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4859 | 8.4859 | 8.4859 | 0.0 | 87.42 Neigh | 0.25571 | 0.25571 | 0.25571 | 0.0 | 2.63 Comm | 0.25924 | 0.25924 | 0.25924 | 0.0 | 2.67 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.0019922 | 0.0019922 | 0.0019922 | 0.0 | 0.02 Other | | 0.7041 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675626 -221.31659 -221.31659 8.47489 -9.5761526 0.64236922 34.358453 -221.31659 0 675700 -221.31663 -221.31663 0.046768154 -0.51785601 0.24132122 0.41683925 -221.31663 0 675800 -221.31663 -221.31663 -0.230264 -0.57509538 -0.50986037 0.39416374 -221.31663 0 675900 -221.31663 -221.31663 -0.0014214095 0.021166992 0.2269676 -0.25239882 -221.31663 0 676000 -221.31663 -221.31663 -0.012305728 0.0083846845 -0.038344262 -0.0069576049 -221.31663 0 676100 -221.31663 -221.31663 -0.00040608341 -0.0036162197 -0.0021286394 0.0045266089 -221.31663 0 676200 -221.31663 -221.31663 -9.1774357e-05 -0.0011823724 0.0010966573 -0.00018960796 -221.31663 0 676288 -221.31663 -221.31663 -0.00010785689 -0.00018732922 0.00017359034 -0.00030983179 -221.31663 0 Loop time of 6.61667 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 = -221.316586426 -221.316626806 -221.316626806 Force two-norm initial, final = 0.081332 2.51595e-06 Force max component initial, final = 0.0760298 6.85606e-07 Final line search alpha, max atom move = 1 6.85606e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9344 | 5.9344 | 5.9344 | 0.0 | 89.69 Neigh | 0.031958 | 0.031958 | 0.031958 | 0.0 | 0.48 Comm | 0.14399 | 0.14399 | 0.14399 | 0.0 | 2.18 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 0.02 Other | | 0.5047 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 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 : 676288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676288 -221.3262 -221.3262 3.2100686 28.249497 3.2090311 -21.828323 -221.3262 0 676300 -221.32624 -221.32624 2.0717566 1.4089072 3.889687 0.91667578 -221.32624 0 676400 -221.32626 -221.32626 -0.11804993 -0.91716086 -0.42607399 0.98908507 -221.32626 0 676500 -221.32626 -221.32626 0.11956079 0.47446447 0.1004771 -0.21625918 -221.32626 0 676600 -221.32626 -221.32626 0.15719207 0.77878283 0.20650292 -0.51370954 -221.32626 0 676700 -221.32626 -221.32626 0.016253428 0.11650874 -0.05194008 -0.015808377 -221.32626 0 676800 -221.32626 -221.32626 0.00085816595 0.0011659844 0.00098848324 0.00042003017 -221.32626 0 676850 -221.32626 -221.32626 3.8272371e-06 5.354654e-06 1.1356822e-05 -5.229765e-06 -221.32626 0 Loop time of 5.63444 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.326201137 -221.326258776 -221.326258776 Force two-norm initial, final = 0.0826599 1.06324e-07 Force max component initial, final = 0.0625134 2.51318e-08 Final line search alpha, max atom move = 1 2.51318e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.054 | 5.054 | 5.054 | 0.0 | 89.70 Neigh | 0.093024 | 0.093024 | 0.093024 | 0.0 | 1.65 Comm | 0.14015 | 0.14015 | 0.14015 | 0.0 | 2.49 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.021524 | 0.021524 | 0.021524 | 0.0 | 0.38 Other | | 0.3255 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 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 : 676850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676850 -221.35253 -221.35253 -28.957977 43.413389 -8.7790262 -121.50829 -221.35253 0 676900 -221.35289 -221.35289 -4.069054 -0.54680125 -20.265579 8.6052181 -221.35289 0 677000 -221.35291 -221.35291 -0.12093569 -0.075099368 -0.095746033 -0.19196166 -221.35291 0 677100 -221.35291 -221.35291 0.0097021021 -0.0062389123 0.21974805 -0.18440284 -221.35291 0 677200 -221.35291 -221.35291 0.0012408182 0.0027281201 -0.00085432386 0.0018486584 -221.35291 0 677300 -221.35291 -221.35291 3.7701429e-08 9.0206025e-06 4.1711618e-06 -1.307866e-05 -221.35291 0 677400 -221.35291 -221.35291 -9.1153856e-09 -1.083366e-08 -9.0784162e-09 -7.4340802e-09 -221.35291 0 677481 -221.35291 -221.35291 1.6146141e-09 3.561558e-10 1.698481e-09 2.7892055e-09 -221.35291 0 Loop time of 6.34143 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.352533984 -221.352908972 -221.352908972 Force two-norm initial, final = 0.292262 1.4075e-11 Force max component initial, final = 0.268886 6.17234e-12 Final line search alpha, max atom move = 1 6.17234e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6678 | 5.6678 | 5.6678 | 0.0 | 89.38 Neigh | 0.096686 | 0.096686 | 0.096686 | 0.0 | 1.52 Comm | 0.10698 | 0.10698 | 0.10698 | 0.0 | 1.69 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0013411 | 0.0013411 | 0.0013411 | 0.0 | 0.02 Other | | 0.4685 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 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 : 677481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677481 -221.39621 -221.39621 -40.957711 75.705304 -4.7084105 -193.87003 -221.39621 0 677500 -221.39703 -221.39703 1.1777461 -0.27533131 0.73380755 3.0747621 -221.39703 0 677600 -221.39714 -221.39714 -0.047924856 0.84226413 -2.4109066 1.4248679 -221.39714 0 677700 -221.39715 -221.39715 1.6382608 0.95114141 1.3548141 2.6088269 -221.39715 0 677800 -221.39715 -221.39715 -0.10906917 -0.73183013 -0.23092888 0.6355515 -221.39715 0 677900 -221.39715 -221.39715 -0.14633659 -0.15696157 -0.079936806 -0.20211141 -221.39715 0 678000 -221.39715 -221.39715 -0.0015182249 0.0087824196 0.0019036762 -0.01524077 -221.39715 0 678100 -221.39715 -221.39715 5.8896298e-05 3.5508007e-05 1.523264e-05 0.00012594825 -221.39715 0 678200 -221.39715 -221.39715 6.7358092e-08 7.3668483e-07 -5.5434557e-07 1.9735014e-08 -221.39715 0 678300 -221.39715 -221.39715 6.3531229e-09 3.2340586e-08 -7.5814075e-09 -5.6998096e-09 -221.39715 0 678304 -221.39715 -221.39715 -1.6173744e-08 -5.5657417e-09 -1.7339918e-08 -2.5615572e-08 -221.39715 0 Loop time of 8.56422 on 1 procs for 823 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.396207457 -221.397146712 -221.397146712 Force two-norm initial, final = 0.469948 7.02519e-11 Force max component initial, final = 0.428972 5.66815e-11 Final line search alpha, max atom move = 1 5.66815e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2738 | 7.2738 | 7.2738 | 0.0 | 84.93 Neigh | 0.45434 | 0.45434 | 0.45434 | 0.0 | 5.31 Comm | 0.077719 | 0.077719 | 0.077719 | 0.0 | 0.91 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0016906 | 0.0016906 | 0.0016906 | 0.0 | 0.02 Other | | 0.7564 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 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 : 678304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678304 -221.45687 -221.45687 -58.971776 84.0369 3.4261463 -264.37837 -221.45687 0 678400 -221.45861 -221.45861 0.6895281 1.0575739 4.0284896 -3.0174793 -221.45861 0 678500 -221.45864 -221.45864 -1.3776668 -1.7398731 -2.4680299 0.074902636 -221.45864 0 678600 -221.45864 -221.45864 0.058107157 -0.12047184 -0.058540912 0.35333423 -221.45864 0 678700 -221.45864 -221.45864 0.14645902 -0.096187836 0.15040758 0.38515731 -221.45864 0 678800 -221.45864 -221.45864 -0.0076400046 -0.012816238 -0.0039817394 -0.0061220366 -221.45864 0 678900 -221.45864 -221.45864 0.00039686838 0.00063518892 -3.5372793e-05 0.00059078902 -221.45864 0 679000 -221.45864 -221.45864 -7.0207745e-06 -2.2283084e-06 -9.9717371e-06 -8.8622778e-06 -221.45864 0 679100 -221.45864 -221.45864 6.4062141e-09 1.5854944e-08 4.1347695e-09 -7.7107074e-10 -221.45864 0 679188 -221.45864 -221.45864 -1.2940929e-09 -9.8082584e-10 -1.8175918e-09 -1.083861e-09 -221.45864 0 Loop time of 9.08412 on 1 procs for 884 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.456873379 -221.458640125 -221.458640125 Force two-norm initial, final = 0.626851 6.78811e-12 Force max component initial, final = 0.584899 4.02052e-12 Final line search alpha, max atom move = 1 4.02052e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8153 | 7.8153 | 7.8153 | 0.0 | 86.03 Neigh | 0.3858 | 0.3858 | 0.3858 | 0.0 | 4.25 Comm | 0.25855 | 0.25855 | 0.25855 | 0.0 | 2.85 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.022195 | 0.022195 | 0.022195 | 0.0 | 0.24 Other | | 0.6019 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 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 : 679188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679188 -221.53217 -221.53217 -80.306729 87.703613 0.34414352 -328.96794 -221.53217 0 679200 -221.53443 -221.53443 -9.3959555 17.084709 -28.478663 -16.793913 -221.53443 0 679300 -221.53495 -221.53495 -0.16453292 -0.047394369 -0.70975423 0.26354984 -221.53495 0 679400 -221.53496 -221.53496 0.0058779982 0.2343213 0.032068141 -0.24875545 -221.53496 0 679500 -221.53496 -221.53496 0.18742194 0.2326561 0.11956748 0.21004226 -221.53496 0 679600 -221.53496 -221.53496 0.0012548375 0.0098995857 -0.0033150599 -0.0028200133 -221.53496 0 679700 -221.53496 -221.53496 2.5382241e-06 8.9540445e-06 -2.018112e-05 1.8841748e-05 -221.53496 0 679735 -221.53496 -221.53496 -2.5071921e-06 -1.1805118e-06 -2.9351098e-06 -3.4059547e-06 -221.53496 0 Loop time of 5.80357 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 = -221.53216517 -221.534956776 -221.534956776 Force two-norm initial, final = 0.769844 1.98138e-08 Force max component initial, final = 0.727643 7.53404e-09 Final line search alpha, max atom move = 1 7.53404e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8836 | 4.8836 | 4.8836 | 0.0 | 84.15 Neigh | 0.32033 | 0.32033 | 0.32033 | 0.0 | 5.52 Comm | 0.14386 | 0.14386 | 0.14386 | 0.0 | 2.48 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.00 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.02 Other | | 0.4544 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679735 -221.62092 -221.62092 -92.94201 100.2867 3.2885589 -382.40129 -221.62092 0 679800 -221.62459 -221.62459 -2.7740958 -11.671624 -0.9839637 4.3333001 -221.62459 0 679900 -221.62477 -221.62477 3.0999389 2.2652917 2.009995 5.02453 -221.62477 0 680000 -221.62479 -221.62479 -0.41633936 -0.19566656 -1.306316 0.25296451 -221.62479 0 680100 -221.62479 -221.62479 0.058886106 0.10256924 0.035005852 0.03908322 -221.62479 0 680200 -221.62479 -221.62479 0.04791753 0.035634797 -0.013113882 0.12123167 -221.62479 0 680300 -221.62479 -221.62479 0.02174839 0.023350594 0.027194633 0.014699944 -221.62479 0 680400 -221.62479 -221.62479 0.011125221 0.018239327 -0.0072501466 0.022386484 -221.62479 0 680500 -221.62479 -221.62479 0.00024095456 0.00020106589 0.00017591206 0.00034588573 -221.62479 0 680600 -221.62479 -221.62479 -7.3872129e-07 -1.0611531e-06 -2.9066958e-07 -8.6434115e-07 -221.62479 0 680700 -221.62479 -221.62479 2.6426847e-07 2.3966108e-07 3.3809686e-07 2.1504746e-07 -221.62479 0 680749 -221.62479 -221.62479 3.9667502e-10 4.2662711e-10 2.8535653e-09 -2.0901673e-09 -221.62479 0 Loop time of 10.4976 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.620922584 -221.62478695 -221.62478695 Force two-norm initial, final = 0.894162 1.55806e-11 Force max component initial, final = 0.845602 6.30855e-12 Final line search alpha, max atom move = 1 6.30855e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1475 | 9.1475 | 9.1475 | 0.0 | 87.14 Neigh | 0.46133 | 0.46133 | 0.46133 | 0.0 | 4.39 Comm | 0.2567 | 0.2567 | 0.2567 | 0.0 | 2.45 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0020771 | 0.0020771 | 0.0020771 | 0.0 | 0.02 Other | | 0.6297 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 680749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680749 -221.72134 -221.72134 -96.387181 122.23609 10.534616 -421.93224 -221.72134 0 680800 -221.72601 -221.72601 16.745375 3.7184246 27.437639 19.080061 -221.72601 0 680900 -221.72616 -221.72616 -1.6342663 1.1979952 -1.9181984 -4.1825956 -221.72616 0 681000 -221.72617 -221.72617 -0.1717281 -0.33608978 -0.410394 0.23129948 -221.72617 0 681100 -221.72617 -221.72617 0.14467423 0.052700292 0.13655112 0.24477127 -221.72617 0 681200 -221.72617 -221.72617 -0.021305882 -0.25233717 0.049867949 0.13855157 -221.72617 0 681300 -221.72617 -221.72617 -0.00038176544 -0.0018557029 -0.0007197321 0.0014301386 -221.72617 0 681328 -221.72617 -221.72617 -0.00084758162 -0.0025062407 0.0023514725 -0.0023879767 -221.72617 0 Loop time of 6.22467 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 = -221.721339859 -221.726170722 -221.726170722 Force two-norm initial, final = 0.993672 1.0163e-05 Force max component initial, final = 0.932726 5.53745e-06 Final line search alpha, max atom move = 1 5.53745e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0707 | 5.0707 | 5.0707 | 0.0 | 81.46 Neigh | 0.31109 | 0.31109 | 0.31109 | 0.0 | 5.00 Comm | 0.27667 | 0.27667 | 0.27667 | 0.0 | 4.44 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.02 Other | | 0.5648 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 122 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 : 681328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681328 -221.83099 -221.83099 -104.06195 121.29751 16.584188 -450.06753 -221.83099 0 681400 -221.83654 -221.83654 -7.5192068 -3.4931864 14.82469 -33.889124 -221.83654 0 681500 -221.83664 -221.83664 0.061209486 -0.081997937 -0.089725789 0.35535218 -221.83664 0 681600 -221.83664 -221.83664 0.15458346 -0.0039419935 0.075230509 0.39246186 -221.83664 0 681700 -221.83664 -221.83664 -0.057020617 -0.098141664 0.025905854 -0.098826041 -221.83664 0 681800 -221.83664 -221.83664 0.0012300979 0.0045042677 0.0027611535 -0.0035751277 -221.83664 0 681827 -221.83664 -221.83664 -0.0010493468 -0.001199097 0.00030892302 -0.0022578664 -221.83664 0 Loop time of 5.33459 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.830989036 -221.83663947 -221.83663947 Force two-norm initial, final = 1.05524 1.11817e-05 Force max component initial, final = 0.994601 4.99036e-06 Final line search alpha, max atom move = 1 4.99036e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4808 | 4.4808 | 4.4808 | 0.0 | 84.00 Neigh | 0.37137 | 0.37137 | 0.37137 | 0.0 | 6.96 Comm | 0.17927 | 0.17927 | 0.17927 | 0.0 | 3.36 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.02 Other | | 0.3019 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 681827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681827 -221.94505 -221.94505 -113.29502 99.287721 22.765814 -461.93859 -221.94505 0 681900 -221.95095 -221.95095 -1.8936258 -26.874754 -20.003617 41.197494 -221.95095 0 682000 -221.95116 -221.95116 1.833133 -0.97016489 4.6587221 1.8108419 -221.95116 0 682100 -221.95116 -221.95116 -1.176057 -0.78393303 -1.880369 -0.86386883 -221.95116 0 682200 -221.95116 -221.95116 -0.13088141 -0.3739829 0.028855168 -0.04751649 -221.95116 0 682300 -221.95116 -221.95116 -0.31167315 0.32049324 -0.98825418 -0.26725852 -221.95116 0 682400 -221.95116 -221.95116 -0.065331002 -0.18377398 -0.045947851 0.033728829 -221.95116 0 682500 -221.95116 -221.95116 -0.015725435 -0.05056336 0.012556269 -0.0091692141 -221.95116 0 682600 -221.95116 -221.95116 -0.00027052028 7.4783637e-05 0.00077270297 -0.0016590474 -221.95116 0 682700 -221.95116 -221.95116 -2.6859879e-06 -4.6615255e-06 4.2121599e-07 -3.8176542e-06 -221.95116 0 682800 -221.95116 -221.95116 -1.079669e-08 -8.2567976e-11 1.6281206e-09 -3.3935623e-08 -221.95116 0 682828 -221.95116 -221.95116 -4.6857805e-08 -8.3619965e-08 -9.4192816e-09 -4.7534168e-08 -221.95116 0 Loop time of 10.4932 on 1 procs for 1001 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.945053471 -221.951162814 -221.951162814 Force two-norm initial, final = 1.0711 2.14416e-10 Force max component initial, final = 1.02049 1.84625e-10 Final line search alpha, max atom move = 1 1.84625e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0394 | 9.0394 | 9.0394 | 0.0 | 86.15 Neigh | 0.57995 | 0.57995 | 0.57995 | 0.0 | 5.53 Comm | 0.23711 | 0.23711 | 0.23711 | 0.0 | 2.26 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0020809 | 0.0020809 | 0.0020809 | 0.0 | 0.02 Other | | 0.6343 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 150 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 : 682828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682828 -222.05768 -222.05768 -109.8057 83.560324 34.850802 -447.82822 -222.05768 0 682900 -222.06354 -222.06354 -5.8775288 -36.508404 -0.098935182 18.974753 -222.06354 0 683000 -222.06378 -222.06378 -0.47832682 -2.7649348 4.3106241 -2.9806697 -222.06378 0 683100 -222.06379 -222.06379 -0.61917947 -1.4602105 0.37011972 -0.76744761 -222.06379 0 683200 -222.06379 -222.06379 -0.86201253 -3.4702296 0.31631101 0.56788094 -222.06379 0 683300 -222.06379 -222.06379 0.24918923 0.6579123 -0.023365564 0.11302096 -222.06379 0 683400 -222.06379 -222.06379 -0.0021273965 0.017080987 -0.012052514 -0.011410662 -222.06379 0 683500 -222.06379 -222.06379 0.0027708849 -0.011769291 0.026531413 -0.0064494672 -222.06379 0 683600 -222.06379 -222.06379 3.9709624e-08 -1.9634784e-05 8.5283915e-06 1.1225522e-05 -222.06379 0 683700 -222.06379 -222.06379 -8.9155112e-10 5.0370688e-09 -1.8073592e-08 1.036187e-08 -222.06379 0 683800 -222.06379 -222.06379 -6.5723152e-11 1.1074633e-10 -2.2022338e-09 1.894318e-09 -222.06379 0 683848 -222.06379 -222.06379 -3.8925822e-09 -9.408044e-09 -4.3514267e-10 -1.8345598e-09 -222.06379 0 Loop time of 10.7739 on 1 procs for 1020 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.057676745 -222.063787965 -222.063787965 Force two-norm initial, final = 1.03507 2.39267e-11 Force max component initial, final = 0.988968 2.07634e-11 Final line search alpha, max atom move = 1 2.07634e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0995 | 9.0995 | 9.0995 | 0.0 | 84.46 Neigh | 0.58168 | 0.58168 | 0.58168 | 0.0 | 5.40 Comm | 0.35693 | 0.35693 | 0.35693 | 0.0 | 3.31 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0021725 | 0.0021725 | 0.0021725 | 0.0 | 0.02 Other | | 0.7333 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 683848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683848 -222.1622 -222.1622 -99.968808 58.229812 50.469581 -408.60582 -222.1622 0 683900 -222.16692 -222.16692 24.773419 29.45632 25.582346 19.281591 -222.16692 0 684000 -222.16722 -222.16722 -10.734405 -1.352628 -10.495791 -20.354797 -222.16722 0 684100 -222.16722 -222.16722 0.77079738 0.16950804 0.28236853 1.8605156 -222.16722 0 684200 -222.16723 -222.16723 -2.2826387 -3.9755829 0.94568396 -3.8180171 -222.16723 0 684300 -222.16723 -222.16723 -0.19458975 -0.28286164 0.23593971 -0.5368473 -222.16723 0 684400 -222.16723 -222.16723 -0.3174706 -0.43956654 -0.29892202 -0.21392324 -222.16723 0 684500 -222.16723 -222.16723 -0.084043157 -0.11472817 -0.095133654 -0.042267645 -222.16723 0 684600 -222.16723 -222.16723 -3.7472956e-05 -0.00040304427 -0.0011922536 0.001482879 -222.16723 0 684700 -222.16723 -222.16723 -1.4344288e-07 6.929632e-06 -2.135346e-05 1.3993499e-05 -222.16723 0 684800 -222.16723 -222.16723 1.4007084e-07 1.9098735e-07 7.6317074e-08 1.5290809e-07 -222.16723 0 684859 -222.16723 -222.16723 -2.3394278e-11 1.5587312e-10 1.2332068e-10 -3.4937663e-10 -222.16723 0 Loop time of 10.7106 on 1 procs for 1011 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.162197087 -222.167226221 -222.167226221 Force two-norm initial, final = 0.942517 1.74811e-12 Force max component initial, final = 0.901992 7.71383e-13 Final line search alpha, max atom move = 1 7.71383e-13 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8508 | 8.8508 | 8.8508 | 0.0 | 82.64 Neigh | 0.70016 | 0.70016 | 0.70016 | 0.0 | 6.54 Comm | 0.4213 | 0.4213 | 0.4213 | 0.0 | 3.93 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.0020652 | 0.0020652 | 0.0020652 | 0.0 | 0.02 Other | | 0.7359 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 172 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 : 684859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684859 -222.25048 -222.25048 -97.412007 2.7703049 67.357507 -362.36383 -222.25048 0 684900 -222.25398 -222.25398 2.3474989 -8.634661 -30.435357 46.112515 -222.25398 0 685000 -222.25427 -222.25427 -6.0853997 -5.3499408 -6.4893179 -6.4169402 -222.25427 0 685100 -222.25428 -222.25428 0.23731741 0.32402902 0.39605709 -0.0081338852 -222.25428 0 685200 -222.25428 -222.25428 -0.23855902 -0.5450589 0.4711827 -0.64180087 -222.25428 0 685300 -222.25428 -222.25428 0.0066900396 0.010021569 0.0070473094 0.00300124 -222.25428 0 685400 -222.25428 -222.25428 0.0011977032 -0.00027506863 -0.0036478387 0.0075160171 -222.25428 0 685500 -222.25428 -222.25428 -8.6023298e-05 -0.00023357757 -0.00048999906 0.00046550673 -222.25428 0 685600 -222.25428 -222.25428 3.4791073e-05 4.0575088e-05 3.4164395e-05 2.9633736e-05 -222.25428 0 685657 -222.25428 -222.25428 5.0111433e-08 4.0912334e-08 8.0592535e-08 2.882943e-08 -222.25428 0 Loop time of 8.49183 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.250477869 -222.254281224 -222.254281224 Force two-norm initial, final = 0.833896 2.12508e-10 Force max component initial, final = 0.799683 1.77797e-10 Final line search alpha, max atom move = 1 1.77797e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3255 | 7.3255 | 7.3255 | 0.0 | 86.27 Neigh | 0.57092 | 0.57092 | 0.57092 | 0.0 | 6.72 Comm | 0.11136 | 0.11136 | 0.11136 | 0.0 | 1.31 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0016401 | 0.0016401 | 0.0016401 | 0.0 | 0.02 Other | | 0.4821 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 685657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685657 -222.3167 -222.3167 -76.247744 -43.106396 85.952913 -271.58975 -222.3167 0 685700 -222.3187 -222.3187 19.686823 23.518263 18.888058 16.654149 -222.3187 0 685800 -222.31885 -222.31885 0.49294889 5.3168536 -9.9382898 6.1002829 -222.31885 0 685900 -222.31886 -222.31886 -0.086384515 -0.91339145 -0.61943367 1.2736716 -222.31886 0 686000 -222.31886 -222.31886 -0.16796436 0.57272786 0.75893775 -1.8355587 -222.31886 0 686100 -222.31887 -222.31887 0.76013861 1.0146309 1.2862014 -0.020416402 -222.31887 0 686200 -222.31887 -222.31887 -0.010083387 0.0015215337 -0.012396134 -0.01937556 -222.31887 0 686300 -222.31887 -222.31887 0.00059328923 -0.0022575008 -0.00063571276 0.0046730813 -222.31887 0 686400 -222.31887 -222.31887 -4.3265054e-07 -1.3572384e-06 -8.7704467e-06 8.8297334e-06 -222.31887 0 686500 -222.31887 -222.31887 -1.6269837e-10 1.4032456e-08 5.4625155e-09 -1.9983067e-08 -222.31887 0 686519 -222.31887 -222.31887 -2.0327613e-09 -1.1586063e-10 -2.5738045e-09 -3.4086189e-09 -222.31887 0 Loop time of 9.12724 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.316699001 -222.318866069 -222.318866069 Force two-norm initial, final = 0.650417 2.69612e-11 Force max component initial, final = 0.5992 7.5212e-12 Final line search alpha, max atom move = 1 7.5212e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6747 | 7.6747 | 7.6747 | 0.0 | 84.09 Neigh | 0.54944 | 0.54944 | 0.54944 | 0.0 | 6.02 Comm | 0.32103 | 0.32103 | 0.32103 | 0.0 | 3.52 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0018818 | 0.0018818 | 0.0018818 | 0.0 | 0.02 Other | | 0.5799 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 140 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 : 686519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686519 -222.35566 -222.35566 -50.929418 -107.9849 119.00981 -163.81317 -222.35566 0 686600 -222.35644 -222.35644 -1.5302238 16.107489 -9.4731701 -11.224991 -222.35644 0 686700 -222.35645 -222.35645 -0.018346735 -0.39788611 -0.32101733 0.66386324 -222.35645 0 686800 -222.35645 -222.35645 -0.020443837 -0.032988063 0.086740457 -0.11508391 -222.35645 0 686900 -222.35645 -222.35645 0.064119349 0.087037741 0.083478872 0.021841436 -222.35645 0 687000 -222.35645 -222.35645 0.025156398 0.029672304 0.034421594 0.011375296 -222.35645 0 687100 -222.35645 -222.35645 -0.0033788374 -0.0034253046 -0.0039365386 -0.0027746691 -222.35645 0 687200 -222.35645 -222.35645 0.0094844406 0.0099457419 0.0063218064 0.012185774 -222.35645 0 687300 -222.35645 -222.35645 4.202004e-05 0.00012236982 0.00014969263 -0.00014600233 -222.35645 0 687400 -222.35645 -222.35645 -8.0970543e-09 -1.9979761e-08 1.9607644e-09 -6.2721661e-09 -222.35645 0 687414 -222.35645 -222.35645 9.8818321e-09 -1.0201273e-08 2.8867006e-08 1.0979763e-08 -222.35645 0 Loop time of 9.10704 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.355658055 -222.356447225 -222.356447225 Force two-norm initial, final = 0.512619 7.97268e-11 Force max component initial, final = 0.361344 6.36545e-11 Final line search alpha, max atom move = 1 6.36545e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7723 | 7.7723 | 7.7723 | 0.0 | 85.34 Neigh | 0.28161 | 0.28161 | 0.28161 | 0.0 | 3.09 Comm | 0.20823 | 0.20823 | 0.20823 | 0.0 | 2.29 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.022309 | 0.022309 | 0.022309 | 0.0 | 0.24 Other | | 0.8222 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 58 Dangerous builds = 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 : 687414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687414 -222.36527 -222.36527 -16.596165 -151.84675 150.56285 -48.504595 -222.36527 0 687500 -222.36547 -222.36547 2.8170267 3.3990041 3.3225008 1.7295751 -222.36547 0 687600 -222.36547 -222.36547 -0.017988004 0.72464881 -0.87992557 0.10131274 -222.36547 0 687700 -222.36547 -222.36547 -0.56741433 -1.0382902 0.7310106 -1.3949634 -222.36547 0 687800 -222.36547 -222.36547 0.052807731 0.18407359 -0.10171132 0.076060922 -222.36547 0 687900 -222.36547 -222.36547 -0.00032306374 -0.00063868077 0.00077247186 -0.0011029823 -222.36547 0 688000 -222.36547 -222.36547 5.8681772e-05 -0.00033409151 -5.767067e-05 0.0005678075 -222.36547 0 688100 -222.36547 -222.36547 0.00053770782 1.0662541e-05 0.00035163911 0.0012508218 -222.36547 0 688200 -222.36547 -222.36547 -2.9505004e-09 7.4129451e-09 -1.580687e-08 -4.5757677e-10 -222.36547 0 688300 -222.36547 -222.36547 9.8387544e-10 1.5654274e-09 3.7862577e-10 1.0075731e-09 -222.36547 0 688313 -222.36547 -222.36547 -2.0666577e-09 1.0787088e-09 -2.1970271e-09 -5.0816546e-09 -222.36547 0 Loop time of 9.03685 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 = -222.365271822 -222.36547 -222.36547 Force two-norm initial, final = 0.484397 1.32543e-11 Force max component initial, final = 0.3349 1.12078e-11 Final line search alpha, max atom move = 1 1.12078e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.98 | 7.98 | 7.98 | 0.0 | 88.31 Neigh | 0.11912 | 0.11912 | 0.11912 | 0.0 | 1.32 Comm | 0.17041 | 0.17041 | 0.17041 | 0.0 | 1.89 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.042461 | 0.042461 | 0.042461 | 0.0 | 0.47 Other | | 0.7245 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 40 Dangerous builds = 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 : 688313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688313 -222.34723 -222.34723 17.246357 -152.83226 130.52849 74.042845 -222.34723 0 688400 -222.34749 -222.34749 -0.34952255 1.7399265 -1.1398117 -1.6486824 -222.34749 0 688500 -222.34749 -222.34749 0.095346785 -0.21531424 0.13800079 0.36335381 -222.34749 0 688600 -222.34749 -222.34749 -0.13838668 -0.065464975 -0.14842722 -0.20126784 -222.34749 0 688700 -222.34749 -222.34749 0.0098154481 0.0024837383 0.027472886 -0.00051028024 -222.34749 0 688800 -222.34749 -222.34749 0.0064721033 0.020622295 -0.026880911 0.025674926 -222.34749 0 688900 -222.34749 -222.34749 0.021879908 0.078722256 -0.013624957 0.00054242598 -222.34749 0 689000 -222.34749 -222.34749 0.0022279517 0.0038424107 0.0039525083 -0.0011110638 -222.34749 0 689100 -222.34749 -222.34749 7.0065825e-06 -8.1520912e-05 6.6059429e-05 3.648123e-05 -222.34749 0 689200 -222.34749 -222.34749 4.5866652e-07 -4.8311219e-07 1.3685752e-06 4.9053657e-07 -222.34749 0 689300 -222.34749 -222.34749 7.1380933e-09 4.6131552e-09 6.7105351e-09 1.009059e-08 -222.34749 0 689301 -222.34749 -222.34749 -3.0033311e-09 -2.1301682e-09 -3.9587244e-09 -2.9211006e-09 -222.34749 0 Loop time of 9.9403 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 = -222.347225978 -222.34749383 -222.34749383 Force two-norm initial, final = 0.474288 2.13108e-11 Force max component initial, final = 0.33706 8.72897e-12 Final line search alpha, max atom move = 1 8.72897e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9105 | 8.9105 | 8.9105 | 0.0 | 89.64 Neigh | 0.10586 | 0.10586 | 0.10586 | 0.0 | 1.06 Comm | 0.25933 | 0.25933 | 0.25933 | 0.0 | 2.61 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.002002 | 0.002002 | 0.002002 | 0.0 | 0.02 Other | | 0.6623 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689301 -222.30805 -222.30805 45.408017 -173.86656 135.53647 174.55414 -222.30805 0 689400 -222.30898 -222.30898 0.42185136 0.57418598 0.55608047 0.13528765 -222.30898 0 689500 -222.30899 -222.30899 -0.32852201 -0.6387078 -0.42533021 0.078471965 -222.30899 0 689600 -222.30899 -222.30899 -0.53450789 -0.52114417 0.011793662 -1.0941732 -222.30899 0 689700 -222.30899 -222.30899 0.004703278 0.038106141 -1.689714e-05 -0.02397941 -222.30899 0 689800 -222.30899 -222.30899 0.016286452 0.021895766 0.0085884844 0.018375104 -222.30899 0 689900 -222.30899 -222.30899 -0.00065959088 0.00049486963 -0.00046136943 -0.0020122728 -222.30899 0 690000 -222.30899 -222.30899 -7.329202e-06 -1.3423059e-05 -1.166458e-05 3.1000326e-06 -222.30899 0 690100 -222.30899 -222.30899 -1.3217988e-06 1.3617921e-06 2.6408319e-07 -5.5912716e-06 -222.30899 0 690200 -222.30899 -222.30899 -9.8441047e-07 -1.5463284e-06 -1.4002487e-06 -6.6543084e-09 -222.30899 0 690242 -222.30899 -222.30899 -5.3070111e-07 -1.0215582e-07 -2.8413325e-07 -1.2058142e-06 -222.30899 0 Loop time of 9.54648 on 1 procs for 941 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.308053113 -222.308986712 -222.308986712 Force two-norm initial, final = 0.626195 2.87564e-09 Force max component initial, final = 0.384982 2.65926e-09 Final line search alpha, max atom move = 1 2.65926e-09 Iterations, force evaluations = 941 1881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4233 | 8.4233 | 8.4233 | 0.0 | 88.24 Neigh | 0.19359 | 0.19359 | 0.19359 | 0.0 | 2.03 Comm | 0.21372 | 0.21372 | 0.21372 | 0.0 | 2.24 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0019085 | 0.0019085 | 0.0019085 | 0.0 | 0.02 Other | | 0.7136 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 690242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690242 -222.25723 -222.25723 78.430461 -167.18231 153.29611 249.17758 -222.25723 0 690300 -222.25879 -222.25879 -7.0075475 12.864024 -19.661609 -14.225057 -222.25879 0 690400 -222.25885 -222.25885 -0.063874602 -0.72003832 -0.055344694 0.58375921 -222.25885 0 690500 -222.25885 -222.25885 0.0068912936 0.056860529 0.1585266 -0.19471325 -222.25885 0 690600 -222.25885 -222.25885 0.00014287811 -0.085579446 0.064666118 0.021341962 -222.25885 0 690700 -222.25885 -222.25885 0.010677862 0.02033658 0.0038269976 0.0078700079 -222.25885 0 690718 -222.25885 -222.25885 0.001559352 0.0023836213 0.0010204761 0.0012739588 -222.25885 0 Loop time of 5.02701 on 1 procs for 476 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.257227957 -222.258851159 -222.258851159 Force two-norm initial, final = 0.752453 7.77368e-06 Force max component initial, final = 0.549636 5.26045e-06 Final line search alpha, max atom move = 1 5.26045e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2599 | 4.2599 | 4.2599 | 0.0 | 84.74 Neigh | 0.31387 | 0.31387 | 0.31387 | 0.0 | 6.24 Comm | 0.10366 | 0.10366 | 0.10366 | 0.0 | 2.06 Output | 0.036843 | 0.036843 | 0.036843 | 0.0 | 0.73 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.02 Other | | 0.3117 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 76 Dangerous builds = 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 : 690718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690718 -222.20186 -222.20186 70.476544 -160.55063 121.68114 250.29912 -222.20186 0 690800 -222.20356 -222.20356 -1.3235402 -0.83383003 -0.37722157 -2.7595691 -222.20356 0 690900 -222.20358 -222.20358 0.047967614 0.034778693 0.062525165 0.046598985 -222.20358 0 691000 -222.20358 -222.20358 0.020500387 0.0086418384 0.022775858 0.030083465 -222.20358 0 691100 -222.20358 -222.20358 0.0017547088 -0.0017624094 0.0052337785 0.0017927572 -222.20358 0 691200 -222.20358 -222.20358 2.7082558e-07 6.4791802e-07 5.071159e-07 -3.4255718e-07 -222.20358 0 691258 -222.20358 -222.20358 4.417231e-09 -1.0911722e-08 2.3162026e-08 1.0013887e-09 -222.20358 0 Loop time of 5.56877 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.201855287 -222.203575773 -222.203575773 Force two-norm initial, final = 0.719905 3.29325e-10 Force max component initial, final = 0.552217 7.98116e-11 Final line search alpha, max atom move = 1 7.98116e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7265 | 4.7265 | 4.7265 | 0.0 | 84.88 Neigh | 0.22587 | 0.22587 | 0.22587 | 0.0 | 4.06 Comm | 0.18643 | 0.18643 | 0.18643 | 0.0 | 3.35 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.02 Other | | 0.4286 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 691258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691258 -222.14753 -222.14753 56.470326 -154.12939 97.129044 226.41132 -222.14753 0 691300 -222.14892 -222.14892 5.2711547 6.7148048 19.588555 -10.489895 -222.14892 0 691400 -222.14902 -222.14902 0.13306594 -0.06639898 0.020979034 0.44461777 -222.14902 0 691500 -222.14902 -222.14902 0.033092222 -0.028709884 0.049050602 0.078935947 -222.14902 0 691600 -222.14902 -222.14902 -0.0044769254 0.014429008 -0.04761572 0.019755935 -222.14902 0 691700 -222.14902 -222.14902 0.0029337056 0.002862579 0.0024646805 0.0034738573 -222.14902 0 691800 -222.14902 -222.14902 1.2170821e-06 7.0569183e-06 6.0465594e-07 -4.0103279e-06 -222.14902 0 691900 -222.14902 -222.14902 -4.9313248e-08 1.1026891e-07 3.8712315e-07 -6.453318e-07 -222.14902 0 692000 -222.14902 -222.14902 4.8970585e-09 -5.9554759e-09 7.9451122e-09 1.2701539e-08 -222.14902 0 692039 -222.14902 -222.14902 -3.0750215e-10 -6.9662953e-10 7.3933451e-10 -9.6521144e-10 -222.14902 0 Loop time of 7.94945 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 = -222.147525932 -222.149015849 -222.149015849 Force two-norm initial, final = 0.652451 3.92708e-12 Force max component initial, final = 0.499604 2.12965e-12 Final line search alpha, max atom move = 1 2.12965e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9179 | 6.9179 | 6.9179 | 0.0 | 87.02 Neigh | 0.2747 | 0.2747 | 0.2747 | 0.0 | 3.46 Comm | 0.18324 | 0.18324 | 0.18324 | 0.0 | 2.31 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0015864 | 0.0015864 | 0.0015864 | 0.0 | 0.02 Other | | 0.5717 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 692039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692039 -222.09887 -222.09887 51.132228 -129.23731 79.854423 202.77957 -222.09887 0 692100 -222.10002 -222.10002 -0.70122323 0.72609829 0.75687967 -3.5866476 -222.10002 0 692200 -222.10005 -222.10005 -0.25863364 -0.24956915 -0.16773065 -0.35860111 -222.10005 0 692300 -222.10005 -222.10005 -0.10412779 -0.18007549 -0.027538181 -0.10476971 -222.10005 0 692400 -222.10005 -222.10005 -0.081291204 -0.030284906 -0.19886431 -0.0147244 -222.10005 0 692500 -222.10005 -222.10005 -0.0011535352 -0.0031243882 -0.012796417 0.0124602 -222.10005 0 692600 -222.10005 -222.10005 -0.00079605423 -0.003367086 0.00077431626 0.00020460708 -222.10005 0 692700 -222.10005 -222.10005 -1.0009995e-05 -1.544358e-05 -7.967706e-06 -6.6186972e-06 -222.10005 0 692743 -222.10005 -222.10005 2.6303832e-07 -7.767368e-06 4.3738074e-06 4.1826756e-06 -222.10005 0 Loop time of 7.18027 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 = -222.098874448 -222.100048814 -222.100048814 Force two-norm initial, final = 0.569348 2.46083e-08 Force max component initial, final = 0.447524 1.71478e-08 Final line search alpha, max atom move = 1 1.71478e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2491 | 6.2491 | 6.2491 | 0.0 | 87.03 Neigh | 0.25204 | 0.25204 | 0.25204 | 0.0 | 3.51 Comm | 0.26927 | 0.26927 | 0.26927 | 0.0 | 3.75 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0014431 | 0.0014431 | 0.0014431 | 0.0 | 0.02 Other | | 0.4082 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 692743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692743 -222.05967 -222.05967 41.669447 -98.984677 60.809624 163.18339 -222.05967 0 692800 -222.06039 -222.06039 -1.3437751 -5.6549073 -0.39486657 2.0184486 -222.06039 0 692900 -222.06042 -222.06042 0.15706604 0.16445677 1.0075024 -0.70076109 -222.06042 0 693000 -222.06042 -222.06042 -0.022722457 -0.010328489 -0.015421171 -0.042417711 -222.06042 0 693100 -222.06042 -222.06042 0.00022630135 0.0015093669 -0.00029006939 -0.00054039343 -222.06042 0 693180 -222.06042 -222.06042 -3.3049187e-05 0.0005663597 -0.00060712915 -5.8378111e-05 -222.06042 0 Loop time of 4.57221 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.059665124 -222.060419259 -222.060419259 Force two-norm initial, final = 0.450385 1.87853e-06 Force max component initial, final = 0.360187 1.34013e-06 Final line search alpha, max atom move = 1 1.34013e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8869 | 3.8869 | 3.8869 | 0.0 | 85.01 Neigh | 0.31761 | 0.31761 | 0.31761 | 0.0 | 6.95 Comm | 0.10117 | 0.10117 | 0.10117 | 0.0 | 2.21 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.02 Other | | 0.2655 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693180 -222.03288 -222.03288 42.395569 -51.432054 46.147613 132.47115 -222.03288 0 693200 -222.03324 -222.03324 2.6960233 3.2779088 2.2518979 2.5582632 -222.03324 0 693300 -222.0333 -222.0333 0.99818072 0.84677009 0.17499433 1.9727777 -222.0333 0 693400 -222.0333 -222.0333 0.14737176 0.35295943 0.15275748 -0.063601613 -222.0333 0 693500 -222.0333 -222.0333 -0.066499423 -0.088552694 -0.07553479 -0.035410785 -222.0333 0 693595 -222.0333 -222.0333 -0.005116246 -0.0020694478 -0.0027888944 -0.010490396 -222.0333 0 Loop time of 4.22099 on 1 procs for 415 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.032876761 -222.033301505 -222.033301505 Force two-norm initial, final = 0.335542 3.07352e-05 Force max component initial, final = 0.292431 2.3157e-05 Final line search alpha, max atom move = 1 2.3157e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5981 | 3.5981 | 3.5981 | 0.0 | 85.24 Neigh | 0.11817 | 0.11817 | 0.11817 | 0.0 | 2.80 Comm | 0.11091 | 0.11091 | 0.11091 | 0.0 | 2.63 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.02 Other | | 0.3928 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 693595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693595 -222.02064 -222.02064 40.635345 4.0524319 38.611875 79.241728 -222.02064 0 693600 -222.02073 -222.02073 -48.232282 -55.113066 -40.150683 -49.433098 -222.02073 0 693700 -222.0208 -222.0208 -0.47070857 0.7819747 -1.2694805 -0.92461988 -222.0208 0 693800 -222.0208 -222.0208 -0.29928193 -0.21803219 -0.40808502 -0.27172857 -222.0208 0 693900 -222.0208 -222.0208 0.042393578 0.12797373 -0.023367775 0.022574774 -222.0208 0 694000 -222.0208 -222.0208 -0.14262816 -0.13163371 -0.1373366 -0.15891416 -222.0208 0 694100 -222.0208 -222.0208 -0.00020420779 -7.5318321e-05 -0.00034677229 -0.00019053275 -222.0208 0 694200 -222.0208 -222.0208 -5.3586495e-06 7.1674421e-06 -2.1779932e-05 -1.4634591e-06 -222.0208 0 694300 -222.0208 -222.0208 -1.0221786e-09 -1.3666229e-09 -2.0223751e-09 3.2246211e-10 -222.0208 0 694400 -222.0208 -222.0208 1.4535099e-08 1.5445641e-08 1.4842548e-08 1.3317107e-08 -222.0208 0 694500 -222.0208 -222.0208 -4.448333e-09 -6.8146692e-09 -8.2046123e-09 1.6742827e-09 -222.0208 0 694514 -222.0208 -222.0208 -4.7485869e-10 -1.8033245e-09 -5.8894844e-10 9.6769689e-10 -222.0208 0 Loop time of 9.14422 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.020642354 -222.020804863 -222.020804863 Force two-norm initial, final = 0.198125 6.20356e-12 Force max component initial, final = 0.174946 3.98171e-12 Final line search alpha, max atom move = 1 3.98171e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3391 | 8.3391 | 8.3391 | 0.0 | 91.20 Neigh | 0.092552 | 0.092552 | 0.092552 | 0.0 | 1.01 Comm | 0.13 | 0.13 | 0.13 | 0.0 | 1.42 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.022261 | 0.022261 | 0.022261 | 0.0 | 0.24 Other | | 0.5599 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 694514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694514 -222.0228 -222.0228 -2.0576021 2.9616904 -1.9600766 -7.1744199 -222.0228 0 694600 -222.02281 -222.02281 -0.97971411 -0.70485891 -0.73780263 -1.4964808 -222.02281 0 694700 -222.02281 -222.02281 -0.021261742 -0.27785985 -0.094926393 0.30900102 -222.02281 0 694800 -222.02281 -222.02281 0.041150659 0.0929384 0.038857771 -0.0083441935 -222.02281 0 694900 -222.02281 -222.02281 -0.019857352 -0.17606426 0.038984081 0.077508119 -222.02281 0 695000 -222.02281 -222.02281 -0.0015564562 -0.0014226974 -0.0027420863 -0.00050458481 -222.02281 0 695100 -222.02281 -222.02281 2.7807228e-06 8.9831082e-06 3.2059581e-07 -9.6153549e-07 -222.02281 0 695200 -222.02281 -222.02281 -3.4616705e-07 -1.331845e-06 3.671134e-07 -7.3769608e-08 -222.02281 0 695209 -222.02281 -222.02281 -2.4288536e-08 -9.8660322e-09 -1.5878666e-08 -4.712091e-08 -222.02281 0 Loop time of 6.86539 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.02280294 -222.02281156 -222.02281156 Force two-norm initial, final = 0.0198737 1.77098e-10 Force max component initial, final = 0.015841 1.04042e-10 Final line search alpha, max atom move = 1 1.04042e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2407 | 6.2407 | 6.2407 | 0.0 | 90.90 Neigh | 0.047011 | 0.047011 | 0.047011 | 0.0 | 0.68 Comm | 0.10403 | 0.10403 | 0.10403 | 0.0 | 1.52 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0014288 | 0.0014288 | 0.0014288 | 0.0 | 0.02 Other | | 0.472 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 695209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695209 -222.03902 -222.03902 -30.544662 15.627612 -36.562911 -70.698687 -222.03902 0 695300 -222.03917 -222.03917 -0.64443071 -0.89979982 -0.37918304 -0.65430926 -222.03917 0 695400 -222.03917 -222.03917 0.41621568 0.84322508 0.13910431 0.26631766 -222.03917 0 695500 -222.03917 -222.03917 0.2299628 -0.13617289 0.40541576 0.42064553 -222.03917 0 695600 -222.03917 -222.03917 0.033683859 0.0090706327 0.055814996 0.036165948 -222.03917 0 695688 -222.03917 -222.03917 0.0025650214 0.0031449708 0.0025393437 0.0020107498 -222.03917 0 Loop time of 4.83476 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 = -222.039021171 -222.039166825 -222.039166825 Force two-norm initial, final = 0.18289 1.00075e-05 Force max component initial, final = 0.1561 6.94326e-06 Final line search alpha, max atom move = 1 6.94326e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2777 | 4.2777 | 4.2777 | 0.0 | 88.48 Neigh | 0.11566 | 0.11566 | 0.11566 | 0.0 | 2.39 Comm | 0.10898 | 0.10898 | 0.10898 | 0.0 | 2.25 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.02 Other | | 0.3313 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 695688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695688 -222.06854 -222.06854 -30.348692 70.273595 -42.419337 -118.90033 -222.06854 0 695700 -222.06887 -222.06887 -4.8376799 -8.840768 1.0410384 -6.7133103 -222.06887 0 695800 -222.06895 -222.06895 -0.54407339 -3.7155782 0.54665751 1.5367006 -222.06895 0 695900 -222.06895 -222.06895 0.67938271 1.4275548 0.24245978 0.36813355 -222.06895 0 696000 -222.06895 -222.06895 -0.47805104 -1.417448 0.094676191 -0.11138131 -222.06895 0 696100 -222.06895 -222.06895 0.027360276 -0.047924619 0.17757043 -0.047564983 -222.06895 0 696200 -222.06895 -222.06895 -0.012991472 -0.016791821 -0.019421927 -0.002760667 -222.06895 0 696300 -222.06895 -222.06895 -0.0014953843 0.0031915147 0.0012588734 -0.0089365411 -222.06895 0 696400 -222.06895 -222.06895 -2.9289962e-05 -1.810846e-05 -4.1212937e-05 -2.8548488e-05 -222.06895 0 696500 -222.06895 -222.06895 -1.1596239e-07 -2.1892892e-08 -1.188337e-07 -2.0716057e-07 -222.06895 0 696532 -222.06895 -222.06895 3.6108182e-07 4.0209667e-07 3.5633137e-07 3.2481742e-07 -222.06895 0 Loop time of 8.60014 on 1 procs for 844 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.068539476 -222.068951509 -222.068951509 Force two-norm initial, final = 0.324956 1.41806e-09 Force max component initial, final = 0.262507 8.87582e-10 Final line search alpha, max atom move = 1 8.87582e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6512 | 7.6512 | 7.6512 | 0.0 | 88.97 Neigh | 0.19313 | 0.19313 | 0.19313 | 0.0 | 2.25 Comm | 0.11689 | 0.11689 | 0.11689 | 0.0 | 1.36 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.017963 | 0.017963 | 0.017963 | 0.0 | 0.21 Other | | 0.6206 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 696532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696532 -222.10929 -222.10929 -41.364402 101.4097 -60.902806 -164.6001 -222.10929 0 696600 -222.11007 -222.11007 -1.2813293 2.409301 -1.1690441 -5.0842449 -222.11007 0 696700 -222.11009 -222.11009 0.17812111 0.024961568 0.28043813 0.22896363 -222.11009 0 696800 -222.11009 -222.11009 0.1250246 0.56395701 -0.082947939 -0.10593528 -222.11009 0 696900 -222.11009 -222.11009 0.0041645504 -0.044967984 -0.023730617 0.081192252 -222.11009 0 697000 -222.11009 -222.11009 0.03756529 0.050894038 0.018309264 0.043492566 -222.11009 0 697100 -222.11009 -222.11009 0.01123274 0.0083032313 0.010368894 0.015026093 -222.11009 0 697200 -222.11009 -222.11009 0.0015197995 0.0033885665 0.0078262683 -0.0066554362 -222.11009 0 697300 -222.11009 -222.11009 -6.0742139e-06 0.00024938912 -0.00022546849 -4.2143279e-05 -222.11009 0 697400 -222.11009 -222.11009 -1.6402414e-09 1.1029694e-08 -2.6903622e-09 -1.3260056e-08 -222.11009 0 697500 -222.11009 -222.11009 -2.4591938e-08 -1.7805325e-08 -4.2697114e-08 -1.3273376e-08 -222.11009 0 697525 -222.11009 -222.11009 6.4420959e-10 -2.8878366e-10 -4.3534155e-10 2.656754e-09 -222.11009 0 Loop time of 9.92961 on 1 procs for 993 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.109287059 -222.110087908 -222.110087908 Force two-norm initial, final = 0.455687 9.7049e-12 Force max component initial, final = 0.363371 5.86543e-12 Final line search alpha, max atom move = 1 5.86543e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9733 | 8.9733 | 8.9733 | 0.0 | 90.37 Neigh | 0.18997 | 0.18997 | 0.18997 | 0.0 | 1.91 Comm | 0.19441 | 0.19441 | 0.19441 | 0.0 | 1.96 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.002023 | 0.002023 | 0.002023 | 0.0 | 0.02 Other | | 0.5695 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 42 Dangerous builds = 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 : 697525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697525 -222.15867 -222.15867 -49.384284 128.73882 -78.206876 -198.6848 -222.15867 0 697600 -222.15983 -222.15983 -1.4759956 2.6237971 -0.061233878 -6.9905501 -222.15983 0 697700 -222.15986 -222.15986 0.45279683 1.0333463 -0.13381456 0.45885877 -222.15986 0 697800 -222.15986 -222.15986 0.12465219 0.1030868 0.34472268 -0.073852913 -222.15986 0 697900 -222.15986 -222.15986 -0.58983248 -0.76480367 -0.62814461 -0.37654915 -222.15986 0 698000 -222.15986 -222.15986 -0.060346826 -0.066366056 -0.018691021 -0.095983401 -222.15986 0 698100 -222.15986 -222.15986 -0.0029447146 -0.0010432574 -0.0095401652 0.0017492788 -222.15986 0 698117 -222.15986 -222.15986 0.0069557825 0.0084798587 0.0071266054 0.0052608834 -222.15986 0 Loop time of 6.12852 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 = -222.158666806 -222.159858535 -222.159858535 Force two-norm initial, final = 0.5602 3.57467e-05 Force max component initial, final = 0.438566 1.87117e-05 Final line search alpha, max atom move = 1 1.87117e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.354 | 5.354 | 5.354 | 0.0 | 87.36 Neigh | 0.33542 | 0.33542 | 0.33542 | 0.0 | 5.47 Comm | 0.124 | 0.124 | 0.124 | 0.0 | 2.02 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.02 Other | | 0.3136 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698117 -222.21335 -222.21335 -40.197515 170.18062 -93.590897 -197.18226 -222.21335 0 698200 -222.21467 -222.21467 0.64502915 -0.23865293 6.1648242 -3.9910838 -222.21467 0 698300 -222.21469 -222.21469 -1.2219095 -0.78159624 -1.2073221 -1.6768102 -222.21469 0 698400 -222.21469 -222.21469 0.16826068 0.16941706 0.10196021 0.23340478 -222.21469 0 698500 -222.21469 -222.21469 0.18668673 -0.041482281 0.39647762 0.20506485 -222.21469 0 698600 -222.21469 -222.21469 0.0015730926 -0.002818751 0.017255627 -0.009717598 -222.21469 0 698607 -222.21469 -222.21469 -0.0003971453 -0.0039674806 -0.0010310354 0.00380708 -222.21469 0 Loop time of 5.15475 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 = -222.213348185 -222.214689844 -222.214689844 Force two-norm initial, final = 0.621097 1.27976e-05 Force max component initial, final = 0.435189 8.75299e-06 Final line search alpha, max atom move = 1 8.75299e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2657 | 4.2657 | 4.2657 | 0.0 | 82.75 Neigh | 0.32363 | 0.32363 | 0.32363 | 0.0 | 6.28 Comm | 0.18188 | 0.18188 | 0.18188 | 0.0 | 3.53 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.02 Other | | 0.3824 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 698607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698607 -222.26841 -222.26841 -53.823688 177.04717 -120.85106 -217.66717 -222.26841 0 698700 -222.26992 -222.26992 5.1404296 23.618222 4.7005309 -12.897464 -222.26992 0 698800 -222.26994 -222.26994 -0.22245426 -0.52302802 0.05415659 -0.19849137 -222.26994 0 698900 -222.26994 -222.26994 -0.034713227 -0.059572203 0.01635189 -0.060919369 -222.26994 0 699000 -222.26994 -222.26994 0.067634301 0.51201629 -0.36866186 0.059548467 -222.26994 0 699100 -222.26994 -222.26994 0.0001849222 0.0015225726 0.0013915384 -0.0023593444 -222.26994 0 699200 -222.26994 -222.26994 0.00048721349 0.00038149259 0.0007661747 0.00031397318 -222.26994 0 699300 -222.26994 -222.26994 5.9140774e-06 5.3389298e-06 2.7240897e-06 9.6792128e-06 -222.26994 0 699400 -222.26994 -222.26994 -7.1366909e-09 3.0552372e-09 -1.2773565e-08 -1.1691745e-08 -222.26994 0 699457 -222.26994 -222.26994 6.2441586e-10 -2.7256304e-10 9.7730191e-11 2.0480804e-09 -222.26994 0 Loop time of 8.65877 on 1 procs for 850 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.268410968 -222.269937602 -222.269937602 Force two-norm initial, final = 0.683941 6.2651e-12 Force max component initial, final = 0.480345 4.52016e-12 Final line search alpha, max atom move = 1 4.52016e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6186 | 7.6186 | 7.6186 | 0.0 | 87.99 Neigh | 0.2046 | 0.2046 | 0.2046 | 0.0 | 2.36 Comm | 0.24807 | 0.24807 | 0.24807 | 0.0 | 2.86 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0017619 | 0.0017619 | 0.0017619 | 0.0 | 0.02 Other | | 0.5855 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 699457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699457 -222.31771 -222.31771 -61.203577 158.19214 -128.21851 -213.58436 -222.31771 0 699500 -222.319 -222.319 3.2072361 7.0785299 -0.34884749 2.8920259 -222.319 0 699600 -222.31907 -222.31907 0.085162129 -0.35115131 -0.26810722 0.87474492 -222.31907 0 699700 -222.31907 -222.31907 -0.60379689 -1.0848402 -0.59423764 -0.1323128 -222.31907 0 699800 -222.31907 -222.31907 -0.34900087 -1.2292782 -0.37599 0.55826557 -222.31907 0 699900 -222.31907 -222.31907 -0.019574956 -0.011405546 -0.083966882 0.036647559 -222.31907 0 700000 -222.31907 -222.31907 0.018278567 -0.038299541 0.026217387 0.066917855 -222.31907 0 700100 -222.31907 -222.31907 -0.00058535874 -0.0014451555 0.022465188 -0.022776109 -222.31907 0 700190 -222.31907 -222.31907 0.0001508147 0.00030819923 0.0019060391 -0.0017617942 -222.31907 0 Loop time of 7.50293 on 1 procs for 733 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.31771435 -222.319071611 -222.319071611 Force two-norm initial, final = 0.659556 9.65131e-06 Force max component initial, final = 0.471266 4.20585e-06 Final line search alpha, max atom move = 1 4.20585e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5764 | 6.5764 | 6.5764 | 0.0 | 87.65 Neigh | 0.19618 | 0.19618 | 0.19618 | 0.0 | 2.61 Comm | 0.22268 | 0.22268 | 0.22268 | 0.0 | 2.97 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.001559 | 0.001559 | 0.001559 | 0.0 | 0.02 Other | | 0.5059 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700190 -222.35373 -222.35373 -34.030952 158.55326 -122.04504 -138.60107 -222.35373 0 700200 -222.35423 -222.35423 -46.387356 -68.140411 9.2499574 -80.271616 -222.35423 0 700300 -222.3544 -222.3544 2.7903807 1.8211529 -0.59205166 7.1420408 -222.3544 0 700400 -222.35441 -222.35441 -0.12722385 0.98226922 -1.0161586 -0.34778213 -222.35441 0 700500 -222.35441 -222.35441 0.65326503 -0.2143316 0.08000035 2.0941263 -222.35441 0 700600 -222.35441 -222.35441 0.020977393 -0.11575835 -0.030278378 0.20896891 -222.35441 0 700700 -222.35441 -222.35441 0.09523108 0.11997254 0.14051894 0.025201761 -222.35441 0 700800 -222.35441 -222.35441 -0.0014849748 0.017222483 0.012880317 -0.034557725 -222.35441 0 700878 -222.35441 -222.35441 0.0024825566 -0.017730147 0.014395799 0.010782018 -222.35441 0 Loop time of 7.18879 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 = -222.353731156 -222.354414271 -222.354414271 Force two-norm initial, final = 0.542135 6.07454e-05 Force max component initial, final = 0.349787 3.90996e-05 Final line search alpha, max atom move = 1 3.90996e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1402 | 6.1402 | 6.1402 | 0.0 | 85.41 Neigh | 0.41773 | 0.41773 | 0.41773 | 0.0 | 5.81 Comm | 0.16554 | 0.16554 | 0.16554 | 0.0 | 2.30 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0014558 | 0.0014558 | 0.0014558 | 0.0 | 0.02 Other | | 0.4636 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 700878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700878 -222.36743 -222.36743 -12.093658 142.94631 -124.51979 -54.707498 -222.36743 0 700900 -222.36761 -222.36761 3.7042025 8.1816741 -0.6528957 3.5838292 -222.36761 0 701000 -222.36762 -222.36762 -0.97352594 -1.0261209 -2.0851608 0.19070393 -222.36762 0 701100 -222.36762 -222.36762 -1.9007217 -4.2003742 -0.19370378 -1.3080872 -222.36762 0 701200 -222.36762 -222.36762 0.18911854 -0.21758921 0.58518096 0.19976387 -222.36762 0 701300 -222.36762 -222.36762 -0.53561952 -1.3116396 -0.14964385 -0.14557508 -222.36762 0 701400 -222.36762 -222.36762 -0.077218491 -0.053582033 0.23338473 -0.41145817 -222.36762 0 701500 -222.36762 -222.36762 -0.088205714 0.056887693 -0.059769833 -0.261735 -222.36762 0 701600 -222.36762 -222.36762 0.049204345 -0.043927085 0.042613327 0.14892679 -222.36762 0 701700 -222.36762 -222.36762 -1.7709159e-05 -1.6543806e-05 -0.00017474807 0.0001381644 -222.36762 0 701732 -222.36762 -222.36762 -0.0002069296 -0.00020707238 -0.00052214759 0.00010843118 -222.36762 0 Loop time of 8.49739 on 1 procs for 854 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.367428097 -222.367620411 -222.367620411 Force two-norm initial, final = 0.436523 1.26432e-06 Force max component initial, final = 0.315329 1.15205e-06 Final line search alpha, max atom move = 1 1.15205e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5186 | 7.5186 | 7.5186 | 0.0 | 88.48 Neigh | 0.089708 | 0.089708 | 0.089708 | 0.0 | 1.06 Comm | 0.17598 | 0.17598 | 0.17598 | 0.0 | 2.07 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.07922 | 0.07922 | 0.07922 | 0.0 | 0.93 Other | | 0.6336 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 701732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701732 -222.35424 -222.35424 13.847412 127.16247 -134.98441 49.364179 -222.35424 0 701800 -222.3544 -222.3544 0.016302655 0.22401591 0.081060119 -0.25616806 -222.3544 0 701900 -222.3544 -222.3544 -0.56496302 -0.99197444 0.35781715 -1.0607318 -222.3544 0 702000 -222.3544 -222.3544 0.1064225 0.40494009 -0.23506064 0.14938805 -222.3544 0 702100 -222.3544 -222.3544 0.028606538 0.90761598 -0.92595913 0.10416276 -222.3544 0 702200 -222.3544 -222.3544 -0.011618761 0.010152031 -0.0015306024 -0.043477711 -222.3544 0 702300 -222.3544 -222.3544 0.0554605 0.093523458 0.05698651 0.015871533 -222.3544 0 702400 -222.3544 -222.3544 -0.015896174 -0.01781582 -0.017879874 -0.011992828 -222.3544 0 702500 -222.3544 -222.3544 0.0084162916 0.0092098933 0.010060705 0.0059782766 -222.3544 0 702600 -222.3544 -222.3544 -1.5057045e-07 -1.6353736e-06 -5.6223578e-07 1.745898e-06 -222.3544 0 702676 -222.3544 -222.3544 1.2472687e-09 1.7605838e-09 5.8617234e-09 -3.8805012e-09 -222.3544 0 Loop time of 9.40893 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.35423553 -222.354401997 -222.354401997 Force two-norm initial, final = 0.424487 1.82201e-11 Force max component initial, final = 0.297756 1.29337e-11 Final line search alpha, max atom move = 1 1.29337e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3517 | 8.3517 | 8.3517 | 0.0 | 88.76 Neigh | 0.18159 | 0.18159 | 0.18159 | 0.0 | 1.93 Comm | 0.17579 | 0.17579 | 0.17579 | 0.0 | 1.87 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0019298 | 0.0019298 | 0.0019298 | 0.0 | 0.02 Other | | 0.6976 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 702676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702676 -222.31222 -222.31222 34.934473 34.020542 -92.089892 162.87277 -222.31222 0 702700 -222.31295 -222.31295 -11.569644 6.7044357 -31.106949 -10.306418 -222.31295 0 702800 -222.31305 -222.31305 -0.96684703 -3.2609902 1.495859 -1.1354099 -222.31305 0 702900 -222.31305 -222.31305 -0.60534901 -1.6633923 -0.29767772 0.14502305 -222.31305 0 703000 -222.31305 -222.31305 0.29919786 0.0118496 -0.018035086 0.90377907 -222.31305 0 703100 -222.31305 -222.31305 0.3012463 0.39064849 0.38680704 0.12628337 -222.31305 0 703200 -222.31305 -222.31305 -0.01032672 -0.119456 -0.0056980135 0.094173854 -222.31305 0 703300 -222.31305 -222.31305 -0.14716194 -0.21630047 0.014615595 -0.23980095 -222.31305 0 703400 -222.31305 -222.31305 -0.021313767 -0.010411565 -0.012820513 -0.040709223 -222.31305 0 703500 -222.31305 -222.31305 -3.5425813e-05 0.00014809833 -0.00049669171 0.00024231594 -222.31305 0 703600 -222.31305 -222.31305 -3.3013575e-08 -7.0616641e-07 -2.240683e-07 8.3119398e-07 -222.31305 0 703625 -222.31305 -222.31305 4.797263e-08 1.5899091e-07 9.2452497e-08 -1.0752552e-07 -222.31305 0 Loop time of 9.57493 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 = -222.312222103 -222.313051812 -222.313051812 Force two-norm initial, final = 0.428972 4.71559e-10 Force max component initial, final = 0.359286 3.50741e-10 Final line search alpha, max atom move = 1 3.50741e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3965 | 8.3965 | 8.3965 | 0.0 | 87.69 Neigh | 0.19365 | 0.19365 | 0.19365 | 0.0 | 2.02 Comm | 0.23501 | 0.23501 | 0.23501 | 0.0 | 2.45 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.0019603 | 0.0019603 | 0.0019603 | 0.0 | 0.02 Other | | 0.7475 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 703625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703625 -222.24279 -222.24279 76.178761 32.252659 -87.918226 284.20185 -222.24279 0 703700 -222.24511 -222.24511 10.846114 3.1050073 15.065522 14.367812 -222.24511 0 703800 -222.24515 -222.24515 0.025274982 0.1488617 -0.096904615 0.023867864 -222.24515 0 703900 -222.24515 -222.24515 0.39967021 -0.25734528 -0.00061328068 1.4569692 -222.24515 0 704000 -222.24515 -222.24515 -0.13925396 -0.36721008 -0.13640266 0.085850843 -222.24515 0 704100 -222.24515 -222.24515 -0.066120766 -0.061508402 -0.10996491 -0.026888986 -222.24515 0 704200 -222.24515 -222.24515 -2.3616879e-06 4.0359047e-05 -0.0001153263 6.7882192e-05 -222.24515 0 704300 -222.24515 -222.24515 2.5940231e-07 1.5905244e-06 -5.0459645e-07 -3.0772104e-07 -222.24515 0 704306 -222.24515 -222.24515 -1.4261248e-06 2.203407e-06 -4.1091498e-06 -2.3726315e-06 -222.24515 0 Loop time of 7.08375 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.242792052 -222.245153624 -222.245153624 Force two-norm initial, final = 0.677748 1.15822e-08 Force max component initial, final = 0.626984 9.06807e-09 Final line search alpha, max atom move = 1 9.06807e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1809 | 6.1809 | 6.1809 | 0.0 | 87.25 Neigh | 0.3143 | 0.3143 | 0.3143 | 0.0 | 4.44 Comm | 0.23437 | 0.23437 | 0.23437 | 0.0 | 3.31 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0014074 | 0.0014074 | 0.0014074 | 0.0 | 0.02 Other | | 0.3526 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 704306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704306 -222.15055 -222.15055 93.976228 -30.957198 -69.739633 382.62552 -222.15055 0 704400 -222.15458 -222.15458 0.77990337 -0.17664544 -0.74739097 3.2637465 -222.15458 0 704500 -222.15463 -222.15463 -0.14983453 -0.22755161 0.49241804 -0.71437004 -222.15463 0 704600 -222.15463 -222.15463 -0.096569055 -0.08537198 -0.19461943 -0.0097157547 -222.15463 0 704700 -222.15463 -222.15463 -0.020384018 -0.033316355 -0.018085407 -0.0097502924 -222.15463 0 704800 -222.15463 -222.15463 -0.087494274 -0.16693872 -0.15950008 0.063955981 -222.15463 0 704900 -222.15463 -222.15463 -0.012865972 -0.0085377984 -0.02452623 -0.0055338856 -222.15463 0 705000 -222.15463 -222.15463 -0.002938451 -0.0018932577 -0.0019449487 -0.0049771466 -222.15463 0 705100 -222.15463 -222.15463 7.9667789e-05 0.00011018663 5.0254818e-05 7.8561921e-05 -222.15463 0 705200 -222.15463 -222.15463 1.1272254e-07 2.4202709e-07 -2.7244049e-08 1.2338457e-07 -222.15463 0 705300 -222.15463 -222.15463 6.2254692e-09 7.4895556e-09 1.1830797e-08 -6.4394537e-10 -222.15463 0 705350 -222.15463 -222.15463 4.4051433e-09 5.490732e-09 3.1961195e-11 7.6927366e-09 -222.15463 0 Loop time of 10.6694 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.150550608 -222.154632311 -222.154632311 Force two-norm initial, final = 0.884608 2.09417e-11 Force max component initial, final = 0.844279 1.69714e-11 Final line search alpha, max atom move = 1 1.69714e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0965 | 9.0965 | 9.0965 | 0.0 | 85.26 Neigh | 0.50432 | 0.50432 | 0.50432 | 0.0 | 4.73 Comm | 0.37894 | 0.37894 | 0.37894 | 0.0 | 3.55 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.0021517 | 0.0021517 | 0.0021517 | 0.0 | 0.02 Other | | 0.6871 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 705350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705350 -222.04264 -222.04264 112.48862 -68.145779 -51.417479 457.02911 -222.04264 0 705400 -222.04803 -222.04803 -10.075028 -5.4956627 -15.108108 -9.6213146 -222.04803 0 705500 -222.04824 -222.04824 -0.45099507 -0.053539213 -0.73251795 -0.56692806 -222.04824 0 705600 -222.04824 -222.04824 -0.73569915 -1.018993 0.2930338 -1.4811382 -222.04824 0 705700 -222.04824 -222.04824 -0.39465335 -0.078669159 -0.53900836 -0.56628254 -222.04824 0 705800 -222.04824 -222.04824 0.24260398 0.17754283 0.659079 -0.10880988 -222.04824 0 705900 -222.04824 -222.04824 -0.021854493 -0.046360249 -0.0011461483 -0.018057083 -222.04824 0 706000 -222.04824 -222.04824 0.013916878 0.17777409 0.033433485 -0.16945694 -222.04824 0 706100 -222.04824 -222.04824 -0.0027920389 -0.012617515 0.0013659182 0.0028754798 -222.04824 0 706200 -222.04824 -222.04824 -0.0022349309 -0.0033146053 -0.00096616601 -0.0024240214 -222.04824 0 706300 -222.04824 -222.04824 -2.8124997e-07 1.1581761e-06 -5.844855e-07 -1.4174405e-06 -222.04824 0 706400 -222.04824 -222.04824 -2.7879506e-07 -7.3136396e-07 -4.1201794e-08 -6.3819413e-08 -222.04824 0 706468 -222.04824 -222.04824 1.1942172e-07 3.9578213e-08 1.9438626e-07 1.2430068e-07 -222.04824 0 Loop time of 11.2736 on 1 procs for 1118 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.042638071 -222.0482411 -222.0482411 Force two-norm initial, final = 1.05381 5.18182e-10 Force max component initial, final = 1.0087 4.29154e-10 Final line search alpha, max atom move = 1 4.29154e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9369 | 9.9369 | 9.9369 | 0.0 | 88.14 Neigh | 0.30801 | 0.30801 | 0.30801 | 0.0 | 2.73 Comm | 0.16853 | 0.16853 | 0.16853 | 0.0 | 1.49 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.038815 | 0.038815 | 0.038815 | 0.0 | 0.34 Other | | 0.8211 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 706468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706468 -221.92746 -221.92746 122.81173 -95.464809 -35.501224 499.40123 -221.92746 0 706500 -221.93349 -221.93349 2.441187 0.78172864 -7.9233495 14.465182 -221.93349 0 706600 -221.93392 -221.93392 -1.5199561 -0.41969893 0.30793269 -4.448102 -221.93392 0 706700 -221.93392 -221.93392 -0.42876691 -0.3456104 -0.54554957 -0.39514077 -221.93392 0 706800 -221.93392 -221.93392 0.28253486 0.26257958 0.016579677 0.56844534 -221.93392 0 706900 -221.93392 -221.93392 -0.15687409 -0.15423819 -0.33482436 0.01844029 -221.93392 0 707000 -221.93392 -221.93392 -0.086312292 -0.11034208 -0.050957596 -0.097637195 -221.93392 0 707100 -221.93392 -221.93392 -0.035855542 -0.022303725 -0.054014606 -0.031248293 -221.93392 0 707200 -221.93392 -221.93392 -8.786481e-05 -0.00049915924 0.00079920696 -0.00056364215 -221.93392 0 707300 -221.93392 -221.93392 -7.8376637e-06 -4.3813747e-05 -3.5781211e-05 5.6081968e-05 -221.93392 0 707400 -221.93392 -221.93392 2.9196832e-10 -5.3478472e-09 -9.83971e-09 1.6063462e-08 -221.93392 0 707416 -221.93392 -221.93392 2.2696705e-08 2.1314776e-08 1.118898e-08 3.5586359e-08 -221.93392 0 Loop time of 9.73496 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.927456405 -221.933924894 -221.933924894 Force two-norm initial, final = 1.15462 9.71827e-11 Force max component initial, final = 1.10255 7.8552e-11 Final line search alpha, max atom move = 1 7.8552e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.388 | 8.388 | 8.388 | 0.0 | 86.16 Neigh | 0.33976 | 0.33976 | 0.33976 | 0.0 | 3.49 Comm | 0.23302 | 0.23302 | 0.23302 | 0.0 | 2.39 Output | 0.020722 | 0.020722 | 0.020722 | 0.0 | 0.21 Modify | 0.0019374 | 0.0019374 | 0.0019374 | 0.0 | 0.02 Other | | 0.7515 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 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 : 707416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707416 -221.81222 -221.81222 125.38671 -111.70976 -22.694697 510.56457 -221.81222 0 707500 -221.81864 -221.81864 -5.9748122 -5.2233205 -4.0025161 -8.6986001 -221.81864 0 707600 -221.81878 -221.81878 1.4782782 0.25582411 2.4869551 1.6920555 -221.81878 0 707700 -221.81879 -221.81879 0.31732373 0.40125883 0.50906397 0.041648387 -221.81879 0 707800 -221.81879 -221.81879 -0.00092088208 -0.016421423 0.001293435 0.012365342 -221.81879 0 707900 -221.81879 -221.81879 -0.086073543 -0.4181728 0.10747551 0.052476655 -221.81879 0 708000 -221.81879 -221.81879 0.0033803759 0.0026135198 0.0032554444 0.0042721636 -221.81879 0 708056 -221.81879 -221.81879 -0.00024428058 0.0013374347 -0.0025831816 0.00051290517 -221.81879 0 Loop time of 6.80193 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.812217776 -221.818788361 -221.818788361 Force two-norm initial, final = 1.18449 6.55995e-06 Force max component initial, final = 1.12757 5.70661e-06 Final line search alpha, max atom move = 1 5.70661e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6743 | 5.6743 | 5.6743 | 0.0 | 83.42 Neigh | 0.52659 | 0.52659 | 0.52659 | 0.0 | 7.74 Comm | 0.11221 | 0.11221 | 0.11221 | 0.0 | 1.65 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0013523 | 0.0013523 | 0.0013523 | 0.0 | 0.02 Other | | 0.4872 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 124 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 : 708056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708056 -221.79088 -221.79088 29.010504 1.1722519 -35.101923 120.96118 -221.79088 0 708100 -221.79124 -221.79124 -2.9396727 3.4903682 -6.0884605 -6.2209257 -221.79124 0 708200 -221.79126 -221.79126 0.18383366 0.25837927 0.22636413 0.066757579 -221.79126 0 708300 -221.79126 -221.79126 -0.1425816 -0.22062057 -0.015301035 -0.19182321 -221.79126 0 708400 -221.79126 -221.79126 -0.0014184453 -0.0051460055 -0.00090474569 0.0017954153 -221.79126 0 708445 -221.79126 -221.79126 0.00027989083 0.00030171427 0.00032564772 0.00021231048 -221.79126 0 Loop time of 4.04468 on 1 procs for 389 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.790879539 -221.791259853 -221.791259853 Force two-norm initial, final = 0.284947 2.53057e-06 Force max component initial, final = 0.267236 7.19534e-07 Final line search alpha, max atom move = 1 7.19534e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3169 | 3.3169 | 3.3169 | 0.0 | 82.01 Neigh | 0.20385 | 0.20385 | 0.20385 | 0.0 | 5.04 Comm | 0.11524 | 0.11524 | 0.11524 | 0.0 | 2.85 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.02 Other | | 0.4078 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 56 Dangerous builds = 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 : 708445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708445 -221.67254 -221.67254 117.46167 -130.49793 -22.162684 505.04562 -221.67254 0 708500 -221.67851 -221.67851 5.9653528 2.4758719 10.029956 5.3902302 -221.67851 0 708600 -221.67878 -221.67878 0.1257144 0.39834466 1.4973023 -1.5185038 -221.67878 0 708700 -221.67878 -221.67878 1.1642145 -0.061597876 2.3421675 1.2120738 -221.67878 0 708800 -221.67878 -221.67878 0.10057658 0.088473282 0.12602283 0.087233639 -221.67878 0 708875 -221.67878 -221.67878 -0.010150015 -0.0092881818 -0.0087587786 -0.012403085 -221.67878 0 Loop time of 4.67516 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.672538634 -221.678779753 -221.678779753 Force two-norm initial, final = 1.18131 5.38206e-05 Force max component initial, final = 1.11588 2.74004e-05 Final line search alpha, max atom move = 1 2.74004e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8168 | 3.8168 | 3.8168 | 0.0 | 81.64 Neigh | 0.43174 | 0.43174 | 0.43174 | 0.0 | 9.23 Comm | 0.11962 | 0.11962 | 0.11962 | 0.0 | 2.56 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.02 Other | | 0.3059 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 708875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708875 -221.57179 -221.57179 106.48022 -129.41885 -14.918476 463.77798 -221.57179 0 708900 -221.57652 -221.57652 -2.4604895 -5.5032296 37.305444 -39.183683 -221.57652 0 709000 -221.57696 -221.57696 -3.5238976 -5.7883816 -1.48678 -3.2965311 -221.57696 0 709100 -221.57696 -221.57696 -0.091040126 -0.19578209 0.4680143 -0.54535258 -221.57696 0 709200 -221.57696 -221.57696 -0.043468341 0.013185009 -0.018047255 -0.12554278 -221.57696 0 709300 -221.57696 -221.57696 -0.0025822145 -0.0023447936 -0.0070818227 0.0016799727 -221.57696 0 709311 -221.57696 -221.57696 0.0050568063 0.0052753459 0.0049306947 0.0049643783 -221.57696 0 Loop time of 4.66794 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.571793634 -221.57696256 -221.57696256 Force two-norm initial, final = 1.08945 3.04351e-05 Force max component initial, final = 1.02506 1.16658e-05 Final line search alpha, max atom move = 1 1.16658e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8645 | 3.8645 | 3.8645 | 0.0 | 82.79 Neigh | 0.31194 | 0.31194 | 0.31194 | 0.0 | 6.68 Comm | 0.15934 | 0.15934 | 0.15934 | 0.0 | 3.41 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.021251 | 0.021251 | 0.021251 | 0.0 | 0.46 Other | | 0.3107 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 86 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709311 -221.484 -221.484 85.979935 -118.17913 -12.509997 388.62893 -221.484 0 709400 -221.48787 -221.48787 10.946614 1.307794 4.8331087 26.698939 -221.48787 0 709500 -221.4879 -221.4879 -2.5593706 -3.1198528 -2.2339518 -2.3243071 -221.4879 0 709600 -221.4879 -221.4879 0.018196614 -0.065550238 0.032006634 0.088133447 -221.4879 0 709700 -221.4879 -221.4879 -0.015163493 -0.0070397914 -0.021255095 -0.017195593 -221.4879 0 709800 -221.4879 -221.4879 -0.00021879272 -0.0032266286 0.00193287 0.00063738045 -221.4879 0 709900 -221.4879 -221.4879 -1.6885662e-05 0.00010111788 5.629674e-05 -0.0002080716 -221.4879 0 709992 -221.4879 -221.4879 -5.470974e-06 -1.591696e-05 3.0272331e-06 -3.523195e-06 -221.4879 0 Loop time of 7.12657 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.484000032 -221.487902353 -221.487902353 Force two-norm initial, final = 0.920417 3.69455e-08 Force max component initial, final = 0.859247 3.52078e-08 Final line search alpha, max atom move = 1 3.52078e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1392 | 6.1392 | 6.1392 | 0.0 | 86.14 Neigh | 0.41033 | 0.41033 | 0.41033 | 0.0 | 5.76 Comm | 0.23459 | 0.23459 | 0.23459 | 0.0 | 3.29 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.021753 | 0.021753 | 0.021753 | 0.0 | 0.31 Other | | 0.3205 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 709992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709992 -221.41098 -221.41098 69.660478 -103.11805 -9.0835063 321.18299 -221.41098 0 710000 -221.41291 -221.41291 -23.864176 126.92355 -20.296409 -178.21967 -221.41291 0 710100 -221.41359 -221.41359 -1.7859963 1.8423885 -2.4603591 -4.7400185 -221.41359 0 710200 -221.41359 -221.41359 -0.047231986 -0.72896616 0.35160414 0.23566606 -221.41359 0 710300 -221.41359 -221.41359 0.048121272 0.48732167 0.46497407 -0.80793192 -221.41359 0 710400 -221.41359 -221.41359 0.021380944 -0.069043871 0.087559716 0.045626986 -221.41359 0 710500 -221.41359 -221.41359 0.010877114 0.010970926 0.0041127609 0.017547655 -221.41359 0 710502 -221.41359 -221.41359 0.0047390709 0.014579688 0.016681771 -0.017044246 -221.41359 0 Loop time of 5.34545 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 = -221.410977464 -221.413593564 -221.413593564 Force two-norm initial, final = 0.764404 6.48438e-05 Force max component initial, final = 0.710349 3.76937e-05 Final line search alpha, max atom move = 1 3.76937e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5813 | 4.5813 | 4.5813 | 0.0 | 85.70 Neigh | 0.24102 | 0.24102 | 0.24102 | 0.0 | 4.51 Comm | 0.092618 | 0.092618 | 0.092618 | 0.0 | 1.73 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.02 Other | | 0.4293 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 710502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710502 -221.35389 -221.35389 37.782793 -111.23649 -16.660435 241.2453 -221.35389 0 710600 -221.35538 -221.35538 3.3753247 5.4173187 4.307561 0.40109429 -221.35538 0 710700 -221.35539 -221.35539 -0.0031216693 0.014858027 0.021297988 -0.045521023 -221.35539 0 710800 -221.35539 -221.35539 -0.02149822 0.023439033 -0.031344896 -0.056588798 -221.35539 0 710900 -221.35539 -221.35539 0.009736151 -0.0095694679 0.01844189 0.020336031 -221.35539 0 711000 -221.35539 -221.35539 5.0728637e-05 5.1242015e-05 5.695951e-05 4.3984384e-05 -221.35539 0 711100 -221.35539 -221.35539 7.6034751e-08 -4.6474908e-07 9.7937192e-07 -2.8651858e-07 -221.35539 0 711200 -221.35539 -221.35539 8.1366125e-10 6.4014115e-10 4.7164776e-09 -2.915635e-09 -221.35539 0 711233 -221.35539 -221.35539 6.1704614e-09 -1.9141938e-08 1.5891557e-08 2.1761765e-08 -221.35539 0 Loop time of 7.48033 on 1 procs for 731 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.353891361 -221.355386879 -221.355386879 Force two-norm initial, final = 0.601987 7.49796e-11 Force max component initial, final = 0.533678 4.81368e-11 Final line search alpha, max atom move = 1 4.81368e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6594 | 6.6594 | 6.6594 | 0.0 | 89.03 Neigh | 0.20121 | 0.20121 | 0.20121 | 0.0 | 2.69 Comm | 0.084116 | 0.084116 | 0.084116 | 0.0 | 1.12 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0015233 | 0.0015233 | 0.0015233 | 0.0 | 0.02 Other | | 0.5338 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 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 : 711233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711233 -221.31333 -221.31333 46.176755 -53.76854 -0.91862161 193.21743 -221.31333 0 711300 -221.3142 -221.3142 0.9312377 1.0826784 0.088282191 1.6227525 -221.3142 0 711400 -221.31421 -221.31421 -0.21568004 -0.32861726 0.028924585 -0.34734745 -221.31421 0 711500 -221.31421 -221.31421 -0.67627677 0.16561836 -1.0063917 -1.1880569 -221.31421 0 711600 -221.31421 -221.31421 -0.31052375 -0.20745646 -0.31606711 -0.4080477 -221.31421 0 711700 -221.31421 -221.31421 -0.00038106069 -0.00048895681 0.00065346742 -0.0013076927 -221.31421 0 711800 -221.31421 -221.31421 1.5817984e-06 -6.1386949e-05 3.5602215e-05 3.0530129e-05 -221.31421 0 711900 -221.31421 -221.31421 2.0744221e-06 3.2735624e-06 7.2201007e-07 2.2276939e-06 -221.31421 0 711945 -221.31421 -221.31421 -1.0594195e-07 1.7134556e-06 1.8628202e-06 -3.8941016e-06 -221.31421 0 Loop time of 7.22278 on 1 procs for 712 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.31332889 -221.314213566 -221.314213566 Force two-norm initial, final = 0.453496 1.03029e-08 Force max component initial, final = 0.427494 8.6155e-09 Final line search alpha, max atom move = 1 8.6155e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.353 | 6.353 | 6.353 | 0.0 | 87.96 Neigh | 0.2262 | 0.2262 | 0.2262 | 0.0 | 3.13 Comm | 0.22046 | 0.22046 | 0.22046 | 0.0 | 3.05 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.021799 | 0.021799 | 0.021799 | 0.0 | 0.30 Other | | 0.401 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711945 -221.28913 -221.28913 27.817658 -31.326255 0.017818886 114.76141 -221.28913 0 712000 -221.28944 -221.28944 1.1867815 -2.988917 3.8537489 2.6955127 -221.28944 0 712100 -221.28944 -221.28944 1.4498095 0.72344493 1.1081639 2.5178196 -221.28944 0 712200 -221.28945 -221.28945 -0.42605144 -1.6557754 -0.016472043 0.39409314 -221.28945 0 712300 -221.28945 -221.28945 -0.22603665 -0.15756999 -0.49053314 -0.030006811 -221.28945 0 712400 -221.28945 -221.28945 -0.025952299 -0.033770009 -0.016896476 -0.027190412 -221.28945 0 712500 -221.28945 -221.28945 -0.0049692459 -0.0077449855 -0.0058240397 -0.0013387126 -221.28945 0 712600 -221.28945 -221.28945 -0.0029680412 -0.0024235717 -0.0030757999 -0.0034047522 -221.28945 0 712670 -221.28945 -221.28945 -0.0013155963 0.00034347943 -0.0009356774 -0.0033545909 -221.28945 0 Loop time of 7.37415 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 = -221.289130867 -221.289448296 -221.289448296 Force two-norm initial, final = 0.269028 7.80369e-06 Force max component initial, final = 0.253949 7.4231e-06 Final line search alpha, max atom move = 1 7.4231e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5109 | 6.5109 | 6.5109 | 0.0 | 88.29 Neigh | 0.2624 | 0.2624 | 0.2624 | 0.0 | 3.56 Comm | 0.13209 | 0.13209 | 0.13209 | 0.0 | 1.79 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0015037 | 0.0015037 | 0.0015037 | 0.0 | 0.02 Other | | 0.467 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 712670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712670 -221.28194 -221.28194 22.131915 6.3223309 3.1966021 56.876811 -221.28194 0 712700 -221.28199 -221.28199 1.0084656 1.2318156 0.71972922 1.0738518 -221.28199 0 712800 -221.282 -221.282 -0.54851773 -0.55713212 -0.55761299 -0.53080807 -221.282 0 712900 -221.282 -221.282 0.080821387 -0.0010884829 0.089596457 0.15395619 -221.282 0 713000 -221.282 -221.282 0.02369267 0.062614055 0.0014660098 0.0069979461 -221.282 0 713100 -221.282 -221.282 -0.0003350823 -5.9786751e-05 -0.00024721752 -0.00069824264 -221.282 0 713124 -221.282 -221.282 0.00050600558 0.00021924262 0.00080817691 0.00049059721 -221.282 0 Loop time of 4.59324 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 = -221.281941098 -221.281997862 -221.281997862 Force two-norm initial, final = 0.128546 2.71905e-06 Force max component initial, final = 0.125871 1.78865e-06 Final line search alpha, max atom move = 1 1.78865e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0822 | 4.0822 | 4.0822 | 0.0 | 88.87 Neigh | 0.098131 | 0.098131 | 0.098131 | 0.0 | 2.14 Comm | 0.099711 | 0.099711 | 0.099711 | 0.0 | 2.17 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.02 Other | | 0.3121 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 713124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713124 -221.29165 -221.29165 3.1036358 28.421444 3.5223354 -22.632872 -221.29165 0 713200 -221.2917 -221.2917 -1.4672896 0.056031617 -3.652683 -0.80521744 -221.2917 0 713300 -221.29171 -221.29171 -0.067237018 -0.69968362 1.0983434 -0.60037084 -221.29171 0 713400 -221.29171 -221.29171 -0.69550064 -0.44319289 -0.31649641 -1.3268126 -221.29171 0 713500 -221.29171 -221.29171 -0.0048319562 0.18515659 -0.015989246 -0.18366321 -221.29171 0 713600 -221.29171 -221.29171 0.10364881 0.19087144 -0.0017946626 0.12186965 -221.29171 0 713700 -221.29171 -221.29171 0.0039041379 -0.0098945405 0.019895948 0.0017110061 -221.29171 0 713800 -221.29171 -221.29171 -0.0016697111 -0.0030029523 -0.0022320852 0.00022590404 -221.29171 0 713900 -221.29171 -221.29171 -2.1450301e-05 -7.379611e-05 -4.4640491e-05 5.4085697e-05 -221.29171 0 713916 -221.29171 -221.29171 -3.0452928e-05 -2.1210379e-06 -5.9385148e-05 -2.9852598e-05 -221.29171 0 Loop time of 7.92924 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 = -221.291648789 -221.291708544 -221.291708544 Force two-norm initial, final = 0.0841973 1.47412e-07 Force max component initial, final = 0.0629022 1.31432e-07 Final line search alpha, max atom move = 1 1.31432e-07 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2091 | 7.2091 | 7.2091 | 0.0 | 90.92 Neigh | 0.064176 | 0.064176 | 0.064176 | 0.0 | 0.81 Comm | 0.13295 | 0.13295 | 0.13295 | 0.0 | 1.68 Output | 0.020689 | 0.020689 | 0.020689 | 0.0 | 0.26 Modify | 0.0016816 | 0.0016816 | 0.0016816 | 0.0 | 0.02 Other | | 0.5007 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 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 : 713916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713916 -221.31873 -221.31873 -29.998059 42.16511 -7.4928225 -124.66647 -221.31873 0 714000 -221.31911 -221.31911 1.605742 4.9453177 -0.88650582 0.75841414 -221.31911 0 714100 -221.31912 -221.31912 0.29329413 0.45270185 1.071456 -0.64427549 -221.31912 0 714200 -221.31912 -221.31912 0.031787551 0.63233654 0.15023805 -0.68721194 -221.31912 0 714300 -221.31912 -221.31912 -0.0011818977 -0.011402819 -5.0823608e-05 0.0079079492 -221.31912 0 714400 -221.31912 -221.31912 -0.00046796054 -0.0028303229 -0.0038700555 0.0052964968 -221.31912 0 714500 -221.31912 -221.31912 -2.172006e-05 -8.7077378e-06 -4.3509381e-05 -1.2943063e-05 -221.31912 0 714600 -221.31912 -221.31912 -3.8613994e-05 -7.8609867e-05 7.632869e-07 -3.7995401e-05 -221.31912 0 714611 -221.31912 -221.31912 4.2831483e-08 -1.4365104e-06 1.975337e-06 -4.1033214e-07 -221.31912 0 Loop time of 7.05969 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 = -221.318728129 -221.319117871 -221.319117871 Force two-norm initial, final = 0.297874 9.38617e-09 Force max component initial, final = 0.275911 4.3715e-09 Final line search alpha, max atom move = 1 4.3715e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2054 | 6.2054 | 6.2054 | 0.0 | 87.90 Neigh | 0.14327 | 0.14327 | 0.14327 | 0.0 | 2.03 Comm | 0.20039 | 0.20039 | 0.20039 | 0.0 | 2.84 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 0.02 Other | | 0.5089 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714611 -221.36309 -221.36309 -41.951178 74.485691 -2.7104392 -197.62879 -221.36309 0 714700 -221.36404 -221.36404 1.3834254 0.99423534 1.2186279 1.9374131 -221.36404 0 714800 -221.36405 -221.36405 -0.26115568 -0.28791186 0.064919684 -0.56047486 -221.36405 0 714900 -221.36405 -221.36405 -0.48121615 -0.16591349 -0.45147434 -0.8262606 -221.36405 0 715000 -221.36405 -221.36405 0.14908468 0.16821883 0.096154852 0.18288036 -221.36405 0 715100 -221.36405 -221.36405 -0.012325625 -0.019114662 -0.054676173 0.03681396 -221.36405 0 715200 -221.36405 -221.36405 -0.00064831062 0.00077587967 -0.0014003329 -0.0013204786 -221.36405 0 715300 -221.36405 -221.36405 0.00017063721 0.00052532575 -1.4817151e-05 1.4030369e-06 -221.36405 0 715400 -221.36405 -221.36405 6.4635209e-07 5.7906023e-07 9.9818658e-07 3.6180945e-07 -221.36405 0 715500 -221.36405 -221.36405 -4.2810859e-08 -5.5516922e-08 -3.1785036e-08 -4.113062e-08 -221.36405 0 715600 -221.36405 -221.36405 1.0330383e-09 -7.1800426e-09 2.466477e-09 7.8126806e-09 -221.36405 0 715621 -221.36405 -221.36405 6.3671653e-10 6.6053818e-10 4.1428558e-10 8.3532584e-10 -221.36405 0 Loop time of 10.2718 on 1 procs for 1010 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.363087182 -221.36405198 -221.36405198 Force two-norm initial, final = 0.476798 3.15077e-12 Force max component initial, final = 0.437345 1.84862e-12 Final line search alpha, max atom move = 1 1.84862e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1874 | 9.1874 | 9.1874 | 0.0 | 89.44 Neigh | 0.21459 | 0.21459 | 0.21459 | 0.0 | 2.09 Comm | 0.3185 | 0.3185 | 0.3185 | 0.0 | 3.10 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0022593 | 0.0022593 | 0.0022593 | 0.0 | 0.02 Other | | 0.5487 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 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 : 715621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715621 -221.42408 -221.42408 -59.517483 83.108436 6.0350238 -267.69591 -221.42408 0 715700 -221.42585 -221.42585 -1.7215813 -0.89164396 -3.5085069 -0.76459303 -221.42585 0 715800 -221.42588 -221.42588 -0.25055959 -1.0184784 2.0279582 -1.7611585 -221.42588 0 715900 -221.42589 -221.42589 0.97194741 0.50379957 -0.087251464 2.4992941 -221.42589 0 716000 -221.42589 -221.42589 0.3837489 0.09822743 0.33556769 0.71745159 -221.42589 0 716100 -221.42589 -221.42589 0.0057835873 0.0031382935 -0.0065750766 0.020787545 -221.42589 0 716200 -221.42589 -221.42589 0.0031033092 0.0021795748 0.010457028 -0.0033266757 -221.42589 0 716300 -221.42589 -221.42589 0.0001087538 0.0002089432 4.726969e-05 7.0048511e-05 -221.42589 0 716400 -221.42589 -221.42589 -2.4577518e-08 -1.4204109e-07 6.8035473e-08 2.7305842e-10 -221.42589 0 716494 -221.42589 -221.42589 -1.9790504e-09 -6.8147837e-10 -4.7944041e-09 -4.6126869e-10 -221.42589 0 Loop time of 9.14694 on 1 procs for 873 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.424084922 -221.425888913 -221.425888913 Force two-norm initial, final = 0.633529 1.5373e-11 Force max component initial, final = 0.592311 1.06065e-11 Final line search alpha, max atom move = 1 1.06065e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9059 | 7.9059 | 7.9059 | 0.0 | 86.43 Neigh | 0.54446 | 0.54446 | 0.54446 | 0.0 | 5.95 Comm | 0.17514 | 0.17514 | 0.17514 | 0.0 | 1.91 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0019283 | 0.0019283 | 0.0019283 | 0.0 | 0.02 Other | | 0.5192 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 132 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 : 716494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716494 -221.5001 -221.5001 -81.36039 85.907626 3.6910441 -333.67984 -221.5001 0 716500 -221.50203 -221.50203 -8.5874594 19.125328 -60.779914 15.892207 -221.50203 0 716600 -221.50295 -221.50295 -1.8103334 -1.0349195 -2.4163469 -1.9797339 -221.50295 0 716700 -221.50296 -221.50296 0.56767515 0.048441267 1.6978878 -0.043303584 -221.50296 0 716800 -221.50296 -221.50296 0.37860259 1.4290089 -0.20502261 -0.088178492 -221.50296 0 716900 -221.50296 -221.50296 0.014398308 0.017060447 0.032296342 -0.0061618642 -221.50296 0 717000 -221.50296 -221.50296 0.002948324 0.0015151798 0.0033869874 0.0039428047 -221.50296 0 717085 -221.50296 -221.50296 -2.481454e-05 -3.8145742e-05 -5.2242168e-05 1.5944292e-05 -221.50296 0 Loop time of 6.26611 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 = -221.500104482 -221.502964315 -221.502964315 Force two-norm initial, final = 0.779233 2.22521e-07 Force max component initial, final = 0.738153 1.15543e-07 Final line search alpha, max atom move = 1 1.15543e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1801 | 5.1801 | 5.1801 | 0.0 | 82.67 Neigh | 0.44119 | 0.44119 | 0.44119 | 0.0 | 7.04 Comm | 0.14183 | 0.14183 | 0.14183 | 0.0 | 2.26 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.021643 | 0.021643 | 0.021643 | 0.0 | 0.35 Other | | 0.4811 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 717085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717085 -221.58997 -221.58997 -94.415953 98.184819 7.3988772 -388.83156 -221.58997 0 717100 -221.59333 -221.59333 -62.751956 -187.20121 36.694935 -37.749596 -221.59333 0 717200 -221.59394 -221.59394 -1.4232198 0.86927732 -5.7122012 0.5732644 -221.59394 0 717300 -221.59395 -221.59395 0.6207967 0.26675613 -0.28585695 1.8814909 -221.59395 0 717400 -221.59395 -221.59395 0.14796471 0.13034448 0.26737556 0.046174087 -221.59395 0 717500 -221.59395 -221.59395 -0.00026929541 -5.4967706e-05 -0.00036709387 -0.00038582465 -221.59395 0 717600 -221.59395 -221.59395 -1.3410783e-05 -1.3502667e-05 -1.6440177e-05 -1.0289504e-05 -221.59395 0 717700 -221.59395 -221.59395 2.0357962e-07 -5.7378401e-07 7.3571741e-07 4.4880546e-07 -221.59395 0 717790 -221.59395 -221.59395 -1.4517955e-09 -1.1411985e-09 3.2584944e-10 -3.5400373e-09 -221.59395 0 Loop time of 7.34127 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 = -221.589968829 -221.5939468 -221.5939468 Force two-norm initial, final = 0.907259 1.18769e-11 Force max component initial, final = 0.859919 7.82954e-12 Final line search alpha, max atom move = 1 7.82954e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4748 | 6.4748 | 6.4748 | 0.0 | 88.20 Neigh | 0.28946 | 0.28946 | 0.28946 | 0.0 | 3.94 Comm | 0.1902 | 0.1902 | 0.1902 | 0.0 | 2.59 Output | 0.016494 | 0.016494 | 0.016494 | 0.0 | 0.22 Modify | 0.021929 | 0.021929 | 0.021929 | 0.0 | 0.30 Other | | 0.3484 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 717790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717790 -221.69225 -221.69225 -91.833121 133.87119 18.381518 -427.75207 -221.69225 0 717800 -221.69615 -221.69615 190.12153 119.59206 261.11593 189.6566 -221.69615 0 717900 -221.69723 -221.69723 -0.97041063 -0.82865651 0.10694019 -2.1895156 -221.69723 0 718000 -221.69724 -221.69724 0.26183461 0.22694157 0.048305506 0.51025677 -221.69724 0 718100 -221.69724 -221.69724 0.17005145 0.77630566 -0.34827659 0.082125285 -221.69724 0 718200 -221.69724 -221.69724 -0.079574265 -0.066873411 -0.10533835 -0.066511037 -221.69724 0 718300 -221.69724 -221.69724 -0.0034171104 -0.00790639 0.00061730335 -0.0029622447 -221.69724 0 718400 -221.69724 -221.69724 -4.8646155e-05 -9.5480797e-05 -6.7000305e-05 1.6542636e-05 -221.69724 0 718500 -221.69724 -221.69724 -3.4529228e-07 3.2024158e-07 -1.1028621e-06 -2.5325632e-07 -221.69724 0 718600 -221.69724 -221.69724 4.9104615e-08 2.2163678e-08 2.345746e-08 1.0169271e-07 -221.69724 0 718634 -221.69724 -221.69724 3.9349762e-08 8.4841685e-09 5.0870459e-08 5.8694657e-08 -221.69724 0 Loop time of 8.74361 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 = -221.692247858 -221.69723881 -221.69723881 Force two-norm initial, final = 1.01411 1.73488e-10 Force max component initial, final = 0.945692 1.2978e-10 Final line search alpha, max atom move = 1 1.2978e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5406 | 7.5406 | 7.5406 | 0.0 | 86.24 Neigh | 0.38224 | 0.38224 | 0.38224 | 0.0 | 4.37 Comm | 0.23678 | 0.23678 | 0.23678 | 0.0 | 2.71 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.022231 | 0.022231 | 0.022231 | 0.0 | 0.25 Other | | 0.5614 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718634 -221.80449 -221.80449 -107.0881 118.4102 22.293126 -461.96763 -221.80449 0 718700 -221.8103 -221.8103 2.6003873 -0.76306001 4.5615538 4.0026682 -221.8103 0 718800 -221.81053 -221.81053 0.74544336 0.89978571 1.5472551 -0.21071073 -221.81053 0 718900 -221.81053 -221.81053 -0.93071725 -2.1271605 0.62484424 -1.2898355 -221.81053 0 719000 -221.81053 -221.81053 -0.41429679 -0.37047995 -0.1351407 -0.73726971 -221.81053 0 719100 -221.81053 -221.81053 0.1737326 0.16847693 -0.080602718 0.4333236 -221.81053 0 719200 -221.81053 -221.81053 -0.21407378 -0.10138698 -0.07395393 -0.46688042 -221.81053 0 719300 -221.81053 -221.81053 0.11177306 0.058831608 0.03040625 0.24608132 -221.81053 0 719400 -221.81053 -221.81053 -0.079447347 -0.125328 -0.12253322 0.009519181 -221.81053 0 719500 -221.81053 -221.81053 -0.0014450392 -0.0030359581 -0.00053404046 -0.00076511899 -221.81053 0 719515 -221.81053 -221.81053 -0.00035336645 -0.0010452057 0.0027801654 -0.0027950591 -221.81053 0 Loop time of 9.1627 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.804494224 -221.810531799 -221.810531799 Force two-norm initial, final = 1.08023 9.05743e-06 Force max component initial, final = 1.021 6.17815e-06 Final line search alpha, max atom move = 1 6.17815e-06 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9181 | 7.9181 | 7.9181 | 0.0 | 86.42 Neigh | 0.36523 | 0.36523 | 0.36523 | 0.0 | 3.99 Comm | 0.14136 | 0.14136 | 0.14136 | 0.0 | 1.54 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0018425 | 0.0018425 | 0.0018425 | 0.0 | 0.02 Other | | 0.7358 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 719515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719515 -221.9225 -221.9225 -117.35408 97.258074 29.411332 -478.73163 -221.9225 0 719600 -221.92912 -221.92912 -5.7830392 -3.7212014 -13.238952 -0.38896401 -221.92912 0 719700 -221.92928 -221.92928 -0.32611065 -0.42704885 -0.3144222 -0.2368609 -221.92928 0 719800 -221.92928 -221.92928 -0.75284509 -1.0862722 -0.20874081 -0.96352231 -221.92928 0 719900 -221.92928 -221.92928 0.076410441 -0.62359803 -0.32525177 1.1780811 -221.92928 0 720000 -221.92928 -221.92928 0.031105765 0.062532362 -0.0094395748 0.040224506 -221.92928 0 720100 -221.92928 -221.92928 0.059795837 0.097013923 -0.0045423456 0.086915935 -221.92928 0 720200 -221.92928 -221.92928 0.0042910039 0.0089008561 0.0017042654 0.0022678903 -221.92928 0 720300 -221.92928 -221.92928 -1.9121404e-05 2.2040191e-05 0.00014175898 -0.00022116338 -221.92928 0 720400 -221.92928 -221.92928 -1.3206674e-06 -7.4888724e-07 -1.6963549e-06 -1.5167602e-06 -221.92928 0 720500 -221.92928 -221.92928 -8.4944988e-09 1.9472273e-09 -2.1212652e-08 -6.2180713e-09 -221.92928 0 720600 -221.92928 -221.92928 -1.8963085e-09 -6.2000859e-09 5.1661831e-09 -4.6550226e-09 -221.92928 0 720639 -221.92928 -221.92928 -2.5409141e-11 -4.758778e-10 -3.2720919e-10 7.2685957e-10 -221.92928 0 Loop time of 11.8159 on 1 procs for 1124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.922496973 -221.929283344 -221.929283344 Force two-norm initial, final = 1.10816 3.73336e-12 Force max component initial, final = 1.05764 1.60603e-12 Final line search alpha, max atom move = 1 1.60603e-12 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.043 | 10.043 | 10.043 | 0.0 | 85.00 Neigh | 0.67039 | 0.67039 | 0.67039 | 0.0 | 5.67 Comm | 0.28374 | 0.28374 | 0.28374 | 0.0 | 2.40 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.0023656 | 0.0023656 | 0.0023656 | 0.0 | 0.02 Other | | 0.8157 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 170 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 : 720639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720639 -222.04091 -222.04091 -115.34573 81.807198 42.570827 -470.41522 -222.04091 0 720700 -222.04717 -222.04717 -3.350782 -1.9056932 -4.1351313 -4.0115215 -222.04717 0 720800 -222.04738 -222.04738 -1.2940267 -3.6990548 1.1039071 -1.2869324 -222.04738 0 720900 -222.04739 -222.04739 -1.2128689 -1.9585472 -1.5278396 -0.15221983 -222.04739 0 721000 -222.04739 -222.04739 -1.3925002 -2.4151951 0.39078238 -2.1530878 -222.04739 0 721100 -222.04739 -222.04739 -0.2245612 -0.034546222 -0.23503161 -0.40410576 -222.04739 0 721200 -222.04739 -222.04739 -0.1944956 -0.20222704 -0.34056289 -0.040696861 -222.04739 0 721300 -222.04739 -222.04739 -0.1562106 -0.039251829 -0.16591307 -0.26346691 -222.04739 0 721400 -222.04739 -222.04739 0.1127956 0.24772193 -0.0428921 0.13355698 -222.04739 0 721500 -222.04739 -222.04739 0.0118818 0.030289654 -0.071472228 0.076827973 -222.04739 0 721600 -222.04739 -222.04739 0.017968245 0.046934977 -0.0034576187 0.010427377 -222.04739 0 721700 -222.04739 -222.04739 -0.099539845 -0.024918999 -0.14827114 -0.12542939 -222.04739 0 721800 -222.04739 -222.04739 0.00054855152 0.00052852662 0.00051068147 0.00060644647 -222.04739 0 721900 -222.04739 -222.04739 4.4665325e-06 -5.2438522e-06 1.0298219e-05 8.3452308e-06 -222.04739 0 721908 -222.04739 -222.04739 5.1960727e-06 -1.2809869e-05 1.3419041e-05 1.4979045e-05 -222.04739 0 Loop time of 13.2055 on 1 procs for 1269 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.040913258 -222.047389016 -222.047389016 Force two-norm initial, final = 1.08597 5.27364e-08 Force max component initial, final = 1.03885 3.30849e-08 Final line search alpha, max atom move = 1 3.30849e-08 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.268 | 11.268 | 11.268 | 0.0 | 85.33 Neigh | 0.52762 | 0.52762 | 0.52762 | 0.0 | 4.00 Comm | 0.3576 | 0.3576 | 0.3576 | 0.0 | 2.71 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.0027139 | 0.0027139 | 0.0027139 | 0.0 | 0.02 Other | | 1.049 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 721908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721908 -222.15196 -222.15196 -106.54415 56.344661 58.818257 -434.79538 -222.15196 0 722000 -222.15746 -222.15746 -1.1241068 5.9730494 6.4081351 -15.753505 -222.15746 0 722100 -222.15764 -222.15764 -3.7458396 -9.1095103 0.37764121 -2.5056496 -222.15764 0 722200 -222.15765 -222.15765 0.13079679 0.079460848 0.11814905 0.19478046 -222.15765 0 722300 -222.15765 -222.15765 0.0044604011 -0.051808581 0.0024913872 0.062698397 -222.15765 0 722400 -222.15765 -222.15765 0.00012099586 0.00058023984 -0.00010697641 -0.00011027585 -222.15765 0 722417 -222.15765 -222.15765 -1.6164027e-06 5.4754897e-06 -1.522746e-05 4.9027626e-06 -222.15765 0 Loop time of 5.90562 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 = -222.15196448 -222.15764851 -222.15764851 Force two-norm initial, final = 1.00264 8.70105e-08 Force max component initial, final = 0.959849 3.36051e-08 Final line search alpha, max atom move = 1 3.36051e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6966 | 4.6966 | 4.6966 | 0.0 | 79.53 Neigh | 0.71754 | 0.71754 | 0.71754 | 0.0 | 12.15 Comm | 0.16874 | 0.16874 | 0.16874 | 0.0 | 2.86 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.02 Other | | 0.3214 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 210 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722417 -222.24855 -222.24855 -105.27785 1.3609322 76.591381 -393.78588 -222.24855 0 722500 -222.25304 -222.25304 -1.4316265 -1.4683872 -1.1584211 -1.6680711 -222.25304 0 722600 -222.25307 -222.25307 -1.2233338 0.19324193 -3.062461 -0.80078239 -222.25307 0 722700 -222.25307 -222.25307 -0.73783518 -1.0125807 -0.043228183 -1.1576967 -222.25307 0 722800 -222.25307 -222.25307 -0.437216 0.12019787 -0.76853964 -0.66330622 -222.25307 0 722900 -222.25307 -222.25307 0.0030258447 -0.010867098 0.0093208391 0.010623793 -222.25307 0 723000 -222.25307 -222.25307 -0.00052103556 -0.00029177098 0.00082515283 -0.0020964885 -222.25307 0 723064 -222.25307 -222.25307 -0.00030641864 0.00024965516 -0.0011432718 -2.5639265e-05 -222.25307 0 Loop time of 6.7427 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 = -222.248552053 -222.253070292 -222.253070292 Force two-norm initial, final = 0.907674 2.76396e-06 Force max component initial, final = 0.869048 2.52217e-06 Final line search alpha, max atom move = 1 2.52217e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7631 | 5.7631 | 5.7631 | 0.0 | 85.47 Neigh | 0.33088 | 0.33088 | 0.33088 | 0.0 | 4.91 Comm | 0.14688 | 0.14688 | 0.14688 | 0.0 | 2.18 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 0.02 Other | | 0.5002 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 78 Dangerous builds = 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 : 723064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723064 -222.3245 -222.3245 -99.01099 -61.901155 93.325875 -328.45769 -222.3245 0 723100 -222.32716 -222.32716 -1.755347 -0.9432779 -13.474134 9.1513703 -222.32716 0 723200 -222.32746 -222.32746 -0.42394235 -2.1303127 3.0593355 -2.2008498 -222.32746 0 723300 -222.32748 -222.32748 -0.243416 0.46029392 -0.85068961 -0.33985229 -222.32748 0 723400 -222.32749 -222.32749 -0.096323635 -1.3785764 0.8732787 0.21632677 -222.32749 0 723500 -222.32749 -222.32749 0.25659582 0.47897096 0.334898 -0.044081486 -222.32749 0 723600 -222.32749 -222.32749 -0.044896793 -0.09689872 -0.082671639 0.044879981 -222.32749 0 723693 -222.32749 -222.32749 -0.0065622903 0.024683058 -0.020320559 -0.02404937 -222.32749 0 Loop time of 6.92268 on 1 procs for 629 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.324498806 -222.327487589 -222.327487589 Force two-norm initial, final = 0.782059 9.59685e-05 Force max component initial, final = 0.724666 5.44449e-05 Final line search alpha, max atom move = 1 5.44449e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8139 | 5.8139 | 5.8139 | 0.0 | 83.98 Neigh | 0.52741 | 0.52741 | 0.52741 | 0.0 | 7.62 Comm | 0.11385 | 0.11385 | 0.11385 | 0.0 | 1.64 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0013344 | 0.0013344 | 0.0013344 | 0.0 | 0.02 Other | | 0.466 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 156 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 : 723693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723693 -222.37475 -222.37475 -68.247431 -112.14142 114.1276 -206.72848 -222.37475 0 723700 -222.37559 -222.37559 -1.5355968 19.911194 -10.875283 -13.642701 -222.37559 0 723800 -222.37603 -222.37603 -0.45916428 0.21603531 -0.50195089 -1.0915773 -222.37603 0 723900 -222.37604 -222.37604 -0.078009626 -0.64999995 -0.57430621 0.99027728 -222.37604 0 724000 -222.37604 -222.37604 -0.068001967 -0.11477978 0.095619251 -0.18484537 -222.37604 0 724100 -222.37604 -222.37604 -0.13704585 0.1970776 -0.30125896 -0.30695619 -222.37604 0 724200 -222.37604 -222.37604 -0.0017433201 -0.0025588888 -0.0010023508 -0.0016687206 -222.37604 0 724300 -222.37604 -222.37604 1.485869e-05 -3.237413e-06 1.2197921e-05 3.5615564e-05 -222.37604 0 724400 -222.37604 -222.37604 -4.6814116e-07 1.2180015e-06 -2.093704e-06 -5.2872098e-07 -222.37604 0 724420 -222.37604 -222.37604 3.256167e-08 -5.7092124e-07 -1.2979526e-06 1.9665588e-06 -222.37604 0 Loop time of 7.586 on 1 procs for 727 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.374754424 -222.376038647 -222.376038647 Force two-norm initial, final = 0.58594 1.03122e-08 Force max component initial, final = 0.455982 4.33793e-09 Final line search alpha, max atom move = 1 4.33793e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5403 | 6.5403 | 6.5403 | 0.0 | 86.21 Neigh | 0.39167 | 0.39167 | 0.39167 | 0.0 | 5.16 Comm | 0.17512 | 0.17512 | 0.17512 | 0.0 | 2.31 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0015497 | 0.0015497 | 0.0015497 | 0.0 | 0.02 Other | | 0.4771 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 724420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724420 -222.39538 -222.39538 -26.957369 -140.35681 133.47672 -73.992021 -222.39538 0 724500 -222.39565 -222.39565 -0.26299105 -0.31451053 -0.20271817 -0.27174446 -222.39565 0 724600 -222.39565 -222.39565 -0.37971672 0.027979836 -0.83400651 -0.33312349 -222.39565 0 724700 -222.39565 -222.39565 0.16578191 -0.28603833 0.72613732 0.05724675 -222.39565 0 724800 -222.39565 -222.39565 -0.14131529 -1.1044519 0.44817971 0.23232634 -222.39565 0 724900 -222.39565 -222.39565 0.0057478466 -0.036941673 0.018231253 0.03595396 -222.39565 0 725000 -222.39565 -222.39565 0.0058359005 -0.085494277 -0.030242937 0.13324491 -222.39565 0 725100 -222.39565 -222.39565 -0.0020574894 -0.0079321858 0.0017671915 -7.4737824e-06 -222.39565 0 725200 -222.39565 -222.39565 0.0016237194 0.0025017627 0.00050187852 0.0018675171 -222.39565 0 725300 -222.39565 -222.39565 2.4154841e-06 7.1902637e-06 4.647051e-06 -4.5908625e-06 -222.39565 0 725400 -222.39565 -222.39565 1.7728383e-07 2.1098469e-07 2.2387774e-07 9.6989056e-08 -222.39565 0 725500 -222.39565 -222.39565 -1.8676131e-09 -3.9567524e-09 -1.3726816e-08 1.2080729e-08 -222.39565 0 725575 -222.39565 -222.39565 1.3250044e-09 7.3479198e-10 3.4998128e-10 2.8902399e-09 -222.39565 0 Loop time of 11.7037 on 1 procs for 1155 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.395379051 -222.395651833 -222.395651833 Force two-norm initial, final = 0.459333 1.04088e-11 Force max component initial, final = 0.309533 6.37403e-12 Final line search alpha, max atom move = 1 6.37403e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.443 | 10.443 | 10.443 | 0.0 | 89.23 Neigh | 0.16891 | 0.16891 | 0.16891 | 0.0 | 1.44 Comm | 0.28745 | 0.28745 | 0.28745 | 0.0 | 2.46 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0024149 | 0.0024149 | 0.0024149 | 0.0 | 0.02 Other | | 0.8015 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 60 Dangerous builds = 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 : 725575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725575 -222.38678 -222.38678 8.1095433 -157.74577 145.71041 36.363995 -222.38678 0 725600 -222.38693 -222.38693 1.1635402 1.367712 2.198316 -0.075407248 -222.38693 0 725700 -222.38694 -222.38694 -0.048939624 -0.049813378 -0.088765056 -0.0082404379 -222.38694 0 725800 -222.38694 -222.38694 -0.14412297 -0.15213958 -0.35413944 0.073910124 -222.38694 0 725900 -222.38694 -222.38694 -0.058138941 0.00024911487 -0.046342147 -0.12832379 -222.38694 0 726000 -222.38694 -222.38694 -0.062688745 -0.10991656 -0.056174915 -0.021974758 -222.38694 0 726100 -222.38694 -222.38694 -0.0014597993 0.0018148785 -0.0057246398 -0.00046963665 -222.38694 0 726108 -222.38694 -222.38694 -0.0033748338 0.00045438203 -0.019064052 0.0084851686 -222.38694 0 Loop time of 5.37607 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 = -222.386784958 -222.386941788 -222.386941788 Force two-norm initial, final = 0.48094 4.61901e-05 Force max component initial, final = 0.347859 4.20295e-05 Final line search alpha, max atom move = 1 4.20295e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7998 | 4.7998 | 4.7998 | 0.0 | 89.28 Neigh | 0.048271 | 0.048271 | 0.048271 | 0.0 | 0.90 Comm | 0.074289 | 0.074289 | 0.074289 | 0.0 | 1.38 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.021487 | 0.021487 | 0.021487 | 0.0 | 0.40 Other | | 0.432 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 726108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726108 -222.35502 -222.35502 45.057852 -175.79262 181.763 129.20318 -222.35502 0 726200 -222.35564 -222.35564 -0.2917462 -3.1423598 -3.2183674 5.4854886 -222.35564 0 726300 -222.35565 -222.35565 -1.123583 -1.0346176 -1.1242098 -1.2119216 -222.35565 0 726400 -222.35565 -222.35565 0.045585289 0.11818015 0.015236318 0.0033393988 -222.35565 0 726500 -222.35565 -222.35565 0.10854319 0.15484953 0.033930299 0.13684975 -222.35565 0 726600 -222.35565 -222.35565 -1.3656855e-05 0.00012464044 -0.00017348035 7.869342e-06 -222.35565 0 726700 -222.35565 -222.35565 2.9210683e-06 0.00020310289 -0.00021246804 1.8128355e-05 -222.35565 0 726800 -222.35565 -222.35565 2.0615089e-07 5.6668831e-06 6.9709346e-06 -1.2019365e-05 -222.35565 0 726900 -222.35565 -222.35565 1.9391682e-09 1.8975082e-09 -7.3899207e-09 1.1309917e-08 -222.35565 0 727000 -222.35565 -222.35565 5.6331405e-09 1.7065197e-09 2.5191284e-08 -9.9983825e-09 -222.35565 0 727100 -222.35565 -222.35565 -2.4890416e-10 -1.0809844e-10 4.3637885e-10 -1.0749929e-09 -222.35565 0 727106 -222.35565 -222.35565 5.3025602e-10 9.1727509e-10 -2.3698536e-10 9.1047832e-10 -222.35565 0 Loop time of 10.2168 on 1 procs for 998 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.355021273 -222.355652294 -222.355652294 Force two-norm initial, final = 0.630142 3.90805e-12 Force max component initial, final = 0.400829 2.0237e-12 Final line search alpha, max atom move = 1 2.0237e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.062 | 9.062 | 9.062 | 0.0 | 88.70 Neigh | 0.25814 | 0.25814 | 0.25814 | 0.0 | 2.53 Comm | 0.22099 | 0.22099 | 0.22099 | 0.0 | 2.16 Output | 0.049209 | 0.049209 | 0.049209 | 0.0 | 0.48 Modify | 0.018402 | 0.018402 | 0.018402 | 0.0 | 0.18 Other | | 0.608 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 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 : 727106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727106 -222.30903 -222.30903 46.164277 -177.9364 133.34243 183.08681 -222.30903 0 727200 -222.31017 -222.31017 1.1918683 1.3812179 -4.1421356 6.3365226 -222.31017 0 727300 -222.31019 -222.31019 0.2775406 0.88745889 0.13528092 -0.19011801 -222.31019 0 727400 -222.31019 -222.31019 -0.45993978 -0.1601211 -0.89256403 -0.32713421 -222.31019 0 727500 -222.3102 -222.3102 -0.2615908 -0.47227042 -0.77291112 0.46040915 -222.3102 0 727600 -222.3102 -222.3102 -0.33819074 -0.31319004 -0.69541975 -0.0059624385 -222.3102 0 727700 -222.3102 -222.3102 -0.040251016 -0.0060915821 -0.1903039 0.075642433 -222.3102 0 727800 -222.3102 -222.3102 -0.065000724 -0.012441617 0.025072148 -0.2076327 -222.3102 0 727900 -222.3102 -222.3102 0.0062697575 -0.0062490087 0.0066513151 0.018406966 -222.3102 0 728000 -222.3102 -222.3102 0.00035290294 -0.00014889202 0.0006222687 0.00058533215 -222.3102 0 728100 -222.3102 -222.3102 2.7943779e-06 1.6698026e-06 3.4041151e-06 3.309216e-06 -222.3102 0 728200 -222.3102 -222.3102 2.1819174e-08 1.2729406e-08 2.7955132e-08 2.4772984e-08 -222.3102 0 728300 -222.3102 -222.3102 -3.6038712e-09 2.4374191e-09 -8.7076585e-09 -4.5413742e-09 -222.3102 0 728400 -222.3102 -222.3102 -2.350493e-08 -4.0157509e-08 -4.7878959e-08 1.7521679e-08 -222.3102 0 728436 -222.3102 -222.3102 -2.8129676e-08 -1.1002693e-08 -4.7638063e-08 -2.5748273e-08 -222.3102 0 Loop time of 13.6362 on 1 procs for 1330 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.309027701 -222.310195447 -222.310195447 Force two-norm initial, final = 0.64278 1.25411e-10 Force max component initial, final = 0.403792 1.05056e-10 Final line search alpha, max atom move = 1 1.05056e-10 Iterations, force evaluations = 1330 2660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.77 | 11.77 | 11.77 | 0.0 | 86.32 Neigh | 0.478 | 0.478 | 0.478 | 0.0 | 3.51 Comm | 0.17856 | 0.17856 | 0.17856 | 0.0 | 1.31 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.00 Modify | 0.0027337 | 0.0027337 | 0.0027337 | 0.0 | 0.02 Other | | 1.206 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728436 -222.25722 -222.25722 66.526109 -177.45911 146.03136 231.00608 -222.25722 0 728500 -222.25874 -222.25874 4.7887665 12.044703 -8.0129029 10.334499 -222.25874 0 728600 -222.25878 -222.25878 0.032209993 1.3467852 -0.57557166 -0.67458361 -222.25878 0 728700 -222.25879 -222.25879 1.2441792 1.686672 0.72953752 1.3163282 -222.25879 0 728800 -222.25879 -222.25879 0.33461885 -1.0941302 3.346488 -1.2485013 -222.25879 0 728900 -222.25879 -222.25879 -0.048405268 -0.050425472 -0.067157367 -0.027632963 -222.25879 0 729000 -222.25879 -222.25879 -0.043238659 -0.0011325198 -0.07259248 -0.055990978 -222.25879 0 729100 -222.25879 -222.25879 -0.070213776 -0.20542244 0.0028421196 -0.0080610034 -222.25879 0 729200 -222.25879 -222.25879 -0.014698774 0.014909749 -0.034683655 -0.024322415 -222.25879 0 729300 -222.25879 -222.25879 -0.00030711684 -0.00030115953 -0.00072551464 0.00010532366 -222.25879 0 729400 -222.25879 -222.25879 -1.6818917e-06 -3.3101203e-07 5.4771748e-07 -5.2623806e-06 -222.25879 0 729500 -222.25879 -222.25879 -6.8199169e-08 2.5724611e-06 1.7283212e-06 -4.5053798e-06 -222.25879 0 729600 -222.25879 -222.25879 1.8670205e-08 1.0750487e-08 2.4474536e-08 2.078559e-08 -222.25879 0 729669 -222.25879 -222.25879 -2.6060295e-09 -6.5346726e-09 9.5251883e-09 -1.0808604e-08 -222.25879 0 Loop time of 12.5008 on 1 procs for 1233 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.257219408 -222.258787192 -222.258787192 Force two-norm initial, final = 0.727987 3.50346e-11 Force max component initial, final = 0.509551 2.38398e-11 Final line search alpha, max atom move = 1 2.38398e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.157 | 11.157 | 11.157 | 0.0 | 89.25 Neigh | 0.24588 | 0.24588 | 0.24588 | 0.0 | 1.97 Comm | 0.2628 | 0.2628 | 0.2628 | 0.0 | 2.10 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.022846 | 0.022846 | 0.022846 | 0.0 | 0.18 Other | | 0.8116 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 729669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729669 -222.20622 -222.20622 66.561562 -159.1642 128.08877 230.76011 -222.20622 0 729700 -222.20758 -222.20758 -17.624512 -0.50286295 -38.867973 -13.5027 -222.20758 0 729800 -222.20768 -222.20768 1.0010184 0.60814709 0.7597704 1.6351376 -222.20768 0 729900 -222.20769 -222.20769 0.18447852 -0.8261741 1.2012436 0.17836608 -222.20769 0 730000 -222.20769 -222.20769 0.044263837 -0.092838866 0.21968385 0.0059465251 -222.20769 0 730100 -222.20769 -222.20769 0.0002009759 -0.0085200088 -0.014674881 0.023797818 -222.20769 0 730200 -222.20769 -222.20769 0.00074811044 0.0010193366 0.0016140338 -0.00038903907 -222.20769 0 730300 -222.20769 -222.20769 4.1062845e-05 2.946496e-05 6.8804584e-05 2.491899e-05 -222.20769 0 730352 -222.20769 -222.20769 4.592737e-07 1.0053098e-06 -7.3907826e-07 1.1115896e-06 -222.20769 0 Loop time of 6.94916 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 = -222.206220026 -222.207688583 -222.207688583 Force two-norm initial, final = 0.689689 6.32223e-09 Force max component initial, final = 0.509109 2.45222e-09 Final line search alpha, max atom move = 1 2.45222e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1435 | 6.1435 | 6.1435 | 0.0 | 88.41 Neigh | 0.18662 | 0.18662 | 0.18662 | 0.0 | 2.69 Comm | 0.14255 | 0.14255 | 0.14255 | 0.0 | 2.05 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0014262 | 0.0014262 | 0.0014262 | 0.0 | 0.02 Other | | 0.4748 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 730352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730352 -222.16014 -222.16014 48.348895 -134.0546 88.812088 190.28919 -222.16014 0 730400 -222.16117 -222.16117 -1.758154 0.3063581 -4.0583495 -1.5224707 -222.16117 0 730500 -222.1612 -222.1612 0.31049245 0.37396762 -0.21024513 0.76775485 -222.1612 0 730600 -222.1612 -222.1612 0.1652201 0.28348556 -0.22205453 0.43422927 -222.1612 0 730700 -222.1612 -222.1612 0.071289673 -0.0063395548 -0.06801455 0.28822312 -222.1612 0 730800 -222.1612 -222.1612 -0.073967984 -0.070399641 -0.071055979 -0.080448332 -222.1612 0 730900 -222.1612 -222.1612 -0.0019473518 0.019981224 -0.0098164674 -0.016006812 -222.1612 0 731000 -222.1612 -222.1612 0.00013983971 0.00063678604 -0.00031891088 0.00010164398 -222.1612 0 731100 -222.1612 -222.1612 -1.236561e-07 -3.7165767e-06 -2.3936071e-06 5.7392155e-06 -222.1612 0 731115 -222.1612 -222.1612 -6.0910758e-09 -4.6741051e-07 5.0943654e-07 -6.0299262e-08 -222.1612 0 Loop time of 7.77007 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -222.160140901 -222.161202128 -222.161202128 Force two-norm initial, final = 0.558988 9.36975e-09 Force max component initial, final = 0.419892 2.13533e-09 Final line search alpha, max atom move = 0.5 1.06767e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8563 | 6.8563 | 6.8563 | 0.0 | 88.24 Neigh | 0.22893 | 0.22893 | 0.22893 | 0.0 | 2.95 Comm | 0.068285 | 0.068285 | 0.068285 | 0.0 | 0.88 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.001555 | 0.001555 | 0.001555 | 0.0 | 0.02 Other | | 0.6147 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 731115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731115 -222.12257 -222.12257 39.749899 -102.66514 67.540707 154.37412 -222.12257 0 731200 -222.12326 -222.12326 -0.78063944 -3.4755817 -6.9557587 8.0894221 -222.12326 0 731300 -222.12326 -222.12326 0.13578934 -0.089768592 0.33698207 0.16015455 -222.12326 0 731400 -222.12326 -222.12326 -0.043588993 -0.034702976 -6.2317125e-05 -0.096001685 -222.12326 0 731500 -222.12326 -222.12326 0.0060468775 0.0069633963 0.0066172714 0.0045599647 -222.12326 0 731600 -222.12326 -222.12326 0.0016124521 0.001151156 0.0020085264 0.0016776739 -222.12326 0 731700 -222.12326 -222.12326 -9.1025425e-07 -9.8355424e-07 -8.441229e-07 -9.030856e-07 -222.12326 0 731800 -222.12326 -222.12326 1.317132e-07 1.9757042e-07 8.0354074e-08 1.1721511e-07 -222.12326 0 731835 -222.12326 -222.12326 -5.0168541e-08 -8.3204687e-08 -4.4203449e-08 -2.3097486e-08 -222.12326 0 Loop time of 7.306 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.122573244 -222.123264603 -222.123264603 Force two-norm initial, final = 0.443067 2.19486e-10 Force max component initial, final = 0.340685 1.83669e-10 Final line search alpha, max atom move = 1 1.83669e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3602 | 6.3602 | 6.3602 | 0.0 | 87.06 Neigh | 0.22599 | 0.22599 | 0.22599 | 0.0 | 3.09 Comm | 0.18049 | 0.18049 | 0.18049 | 0.0 | 2.47 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.02 Other | | 0.5375 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 731835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731835 -222.0971 -222.0971 47.696788 -43.542685 57.733897 128.89915 -222.0971 0 731900 -222.0975 -222.0975 2.6410778 6.6834098 4.1757613 -2.9359377 -222.0975 0 732000 -222.09751 -222.09751 -0.043795739 -0.10621509 0.089123056 -0.11429518 -222.09751 0 732100 -222.09751 -222.09751 -0.043670146 -0.20132002 0.014880834 0.055428749 -222.09751 0 732200 -222.09751 -222.09751 0.077519686 -0.089056297 0.40654959 -0.084934232 -222.09751 0 732300 -222.09751 -222.09751 0.0054640533 0.007774626 0.0035470967 0.0050704373 -222.09751 0 732358 -222.09751 -222.09751 -6.6379849e-05 -0.00013492513 -0.00021119117 0.00014697676 -222.09751 0 Loop time of 5.35615 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.097098694 -222.097507662 -222.097507662 Force two-norm initial, final = 0.331743 7.20888e-07 Force max component initial, final = 0.284495 4.66154e-07 Final line search alpha, max atom move = 1 4.66154e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5424 | 4.5424 | 4.5424 | 0.0 | 84.81 Neigh | 0.21355 | 0.21355 | 0.21355 | 0.0 | 3.99 Comm | 0.18497 | 0.18497 | 0.18497 | 0.0 | 3.45 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.02 Other | | 0.414 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732358 -222.08588 -222.08588 32.558736 -8.4183989 33.407917 72.686691 -222.08588 0 732400 -222.08601 -222.08601 -0.1017119 0.80645275 -1.1266855 0.015097076 -222.08601 0 732500 -222.08602 -222.08602 0.21144187 0.18562456 0.28572238 0.16297867 -222.08602 0 732600 -222.08602 -222.08602 -0.15946731 -0.36942699 0.29437035 -0.40334529 -222.08602 0 732700 -222.08602 -222.08602 -0.17247695 -0.18778502 -0.088053752 -0.24159209 -222.08602 0 732800 -222.08602 -222.08602 -0.063433137 -0.059778203 -0.20167975 0.071158539 -222.08602 0 732900 -222.08602 -222.08602 -0.0079006869 0.082789122 0.033522146 -0.14001333 -222.08602 0 733000 -222.08602 -222.08602 -0.010783146 -0.05279538 -0.00015858388 0.020604525 -222.08602 0 733100 -222.08602 -222.08602 -0.00027001179 6.4719637e-05 -4.1367788e-05 -0.00083338723 -222.08602 0 733130 -222.08602 -222.08602 -6.5998224e-05 0.00020567244 -0.0012033481 0.00079968101 -222.08602 0 Loop time of 7.73486 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.085878593 -222.086022644 -222.086022644 Force two-norm initial, final = 0.180721 3.24128e-06 Force max component initial, final = 0.160447 2.6564e-06 Final line search alpha, max atom move = 1 2.6564e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9256 | 6.9256 | 6.9256 | 0.0 | 89.54 Neigh | 0.10451 | 0.10451 | 0.10451 | 0.0 | 1.35 Comm | 0.153 | 0.153 | 0.153 | 0.0 | 1.98 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0219 | 0.0219 | 0.0219 | 0.0 | 0.28 Other | | 0.5296 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 733130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733130 -222.08822 -222.08822 -2.2555153 3.5923089 -2.5070484 -7.8518065 -222.08822 0 733200 -222.08823 -222.08823 0.35566317 -0.18599805 0.40783309 0.84515448 -222.08823 0 733300 -222.08823 -222.08823 0.21673224 -0.051035577 -0.043065315 0.74429761 -222.08823 0 733400 -222.08823 -222.08823 0.1319877 0.20006801 -0.25090419 0.44679929 -222.08823 0 733500 -222.08823 -222.08823 0.010017107 0.047265299 -0.023293716 0.0060797373 -222.08823 0 733600 -222.08823 -222.08823 0.0030304825 -0.0044514447 0.014459472 -0.0009165796 -222.08823 0 733700 -222.08823 -222.08823 2.1494371e-05 -3.121392e-06 -4.2084955e-05 0.00010968946 -222.08823 0 733800 -222.08823 -222.08823 1.2405051e-07 6.304261e-07 -1.9749467e-07 -6.0779891e-08 -222.08823 0 733900 -222.08823 -222.08823 -1.5107036e-08 -3.3685238e-07 -3.96127e-07 6.8765827e-07 -222.08823 0 733960 -222.08823 -222.08823 -4.7382677e-09 -4.5392752e-09 -1.8066269e-09 -7.8689012e-09 -222.08823 0 Loop time of 8.15416 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.088223983 -222.088232383 -222.088232383 Force two-norm initial, final = 0.0217637 2.58113e-11 Force max component initial, final = 0.0173334 1.73712e-11 Final line search alpha, max atom move = 1 1.73712e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3183 | 7.3183 | 7.3183 | 0.0 | 89.75 Neigh | 0.045871 | 0.045871 | 0.045871 | 0.0 | 0.56 Comm | 0.20641 | 0.20641 | 0.20641 | 0.0 | 2.53 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.017978 | 0.017978 | 0.017978 | 0.0 | 0.22 Other | | 0.5653 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 733960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733960 -222.1039 -222.1039 -22.96004 29.229379 -32.138966 -65.970534 -222.1039 0 734000 -222.10402 -222.10402 -1.119755 -2.2579798 0.75433735 -1.8556226 -222.10402 0 734100 -222.10403 -222.10403 0.35053557 1.8429825 -0.16285849 -0.62851727 -222.10403 0 734200 -222.10403 -222.10403 0.61384176 0.81261596 -0.3811483 1.4100576 -222.10403 0 734300 -222.10403 -222.10403 0.1167037 0.54458985 0.027310898 -0.22178965 -222.10403 0 734400 -222.10403 -222.10403 -0.037574915 -0.025325714 -0.26787775 0.18047872 -222.10403 0 734500 -222.10403 -222.10403 0.00015133543 0.00033878349 -0.00028581492 0.00040103772 -222.10403 0 734600 -222.10403 -222.10403 8.5097971e-06 1.1166478e-05 4.0204662e-06 1.0342447e-05 -222.10403 0 734700 -222.10403 -222.10403 1.6963846e-07 1.7052402e-07 1.7087212e-07 1.6751924e-07 -222.10403 0 734800 -222.10403 -222.10403 3.6771009e-09 1.9231068e-09 4.2370875e-09 4.8711084e-09 -222.10403 0 734897 -222.10403 -222.10403 1.0202819e-09 1.3146932e-09 4.7353985e-10 1.2726127e-09 -222.10403 0 Loop time of 9.39555 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.103900466 -222.104032632 -222.104032632 Force two-norm initial, final = 0.177878 5.10651e-12 Force max component initial, final = 0.145634 2.90195e-12 Final line search alpha, max atom move = 1 2.90195e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2678 | 8.2678 | 8.2678 | 0.0 | 88.00 Neigh | 0.15813 | 0.15813 | 0.15813 | 0.0 | 1.68 Comm | 0.17641 | 0.17641 | 0.17641 | 0.0 | 1.88 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0019286 | 0.0019286 | 0.0019286 | 0.0 | 0.02 Other | | 0.791 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 734897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734897 -222.13265 -222.13265 -36.320615 63.188798 -54.901639 -117.249 -222.13265 0 734900 -222.1327 -222.1327 8.4365514 -31.841564 56.752232 0.39898581 -222.1327 0 735000 -222.13305 -222.13305 1.6366714 -6.6970304 -2.7489841 14.356029 -222.13305 0 735100 -222.13305 -222.13305 -0.73937302 -0.44295021 -1.1414939 -0.63367498 -222.13305 0 735200 -222.13305 -222.13305 -0.048511594 -0.069924999 -0.036289612 -0.039320171 -222.13305 0 735300 -222.13305 -222.13305 0.015074117 0.042466024 0.049895691 -0.047139363 -222.13305 0 735372 -222.13305 -222.13305 -0.010659213 -0.013158287 -0.011611051 -0.0072083014 -222.13305 0 Loop time of 4.96229 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.132649073 -222.133053333 -222.133053333 Force two-norm initial, final = 0.323866 4.20422e-05 Force max component initial, final = 0.258818 2.90403e-05 Final line search alpha, max atom move = 1 2.90403e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0414 | 4.0414 | 4.0414 | 0.0 | 81.44 Neigh | 0.39989 | 0.39989 | 0.39989 | 0.0 | 8.06 Comm | 0.1803 | 0.1803 | 0.1803 | 0.0 | 3.63 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.021322 | 0.021322 | 0.021322 | 0.0 | 0.43 Other | | 0.3192 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 735372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735372 -222.17205 -222.17205 -39.841411 106.17592 -68.485801 -157.21435 -222.17205 0 735400 -222.1727 -222.1727 -17.207396 -18.910711 -11.609129 -21.102349 -222.1727 0 735500 -222.17279 -222.17279 0.37328176 1.3099617 -1.3016459 1.1115295 -222.17279 0 735600 -222.17279 -222.17279 -0.63950154 -0.45938458 -0.98591654 -0.47320351 -222.17279 0 735700 -222.17279 -222.17279 0.098687018 0.066776503 0.0095453565 0.21973919 -222.17279 0 735800 -222.17279 -222.17279 0.019333193 0.012594031 0.066829071 -0.021423523 -222.17279 0 735900 -222.17279 -222.17279 0.047418208 0.05203897 0.009831685 0.080383968 -222.17279 0 736000 -222.17279 -222.17279 0.0067891255 0.010702342 0.016254287 -0.0065892519 -222.17279 0 736100 -222.17279 -222.17279 -0.00018186164 0.024702453 -0.018036926 -0.0072111125 -222.17279 0 736200 -222.17279 -222.17279 -3.2531426e-06 1.735166e-05 2.4754434e-05 -5.1865522e-05 -222.17279 0 736300 -222.17279 -222.17279 -7.2967257e-07 -1.9193688e-05 1.0490838e-05 6.5138316e-06 -222.17279 0 736400 -222.17279 -222.17279 -1.8469141e-07 -7.6085784e-08 -2.5769899e-07 -2.2028945e-07 -222.17279 0 736500 -222.17279 -222.17279 -4.9605883e-10 -1.8958745e-09 -2.8539333e-10 6.930913e-10 -222.17279 0 736520 -222.17279 -222.17279 -1.5576117e-09 -9.1988002e-10 -2.4111954e-09 -1.3417597e-09 -222.17279 0 Loop time of 11.782 on 1 procs for 1148 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.172048637 -222.172793923 -222.172793923 Force two-norm initial, final = 0.452802 7.31552e-12 Force max component initial, final = 0.347004 5.32191e-12 Final line search alpha, max atom move = 1 5.32191e-12 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.162 | 10.162 | 10.162 | 0.0 | 86.25 Neigh | 0.47842 | 0.47842 | 0.47842 | 0.0 | 4.06 Comm | 0.18411 | 0.18411 | 0.18411 | 0.0 | 1.56 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.018626 | 0.018626 | 0.018626 | 0.0 | 0.16 Other | | 0.9388 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 736520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736520 -222.21917 -222.21917 -46.95106 134.56999 -87.883677 -187.53949 -222.21917 0 736600 -222.22024 -222.22024 -0.21248051 4.6124033 -11.388975 6.1391304 -222.22024 0 736700 -222.22026 -222.22026 -0.29805575 1.3065294 -0.24123876 -1.9594579 -222.22026 0 736800 -222.22026 -222.22026 -0.58982039 -0.7482394 -0.69585055 -0.3253712 -222.22026 0 736900 -222.22026 -222.22026 0.11067027 0.050422655 0.1358717 0.14571646 -222.22026 0 737000 -222.22026 -222.22026 0.0032296249 -0.027288382 0.063474546 -0.02649729 -222.22026 0 737008 -222.22026 -222.22026 0.001371958 -0.011378579 0.022800101 -0.0073056474 -222.22026 0 Loop time of 5.11374 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 = -222.219174141 -222.220259364 -222.220259364 Force two-norm initial, final = 0.554068 5.86161e-05 Force max component initial, final = 0.413892 5.03189e-05 Final line search alpha, max atom move = 1 5.03189e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3607 | 4.3607 | 4.3607 | 0.0 | 85.27 Neigh | 0.1479 | 0.1479 | 0.1479 | 0.0 | 2.89 Comm | 0.17314 | 0.17314 | 0.17314 | 0.0 | 3.39 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.02 Other | | 0.4308 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 737008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737008 -222.27022 -222.27022 -36.367418 177.18577 -105.14361 -181.14442 -222.27022 0 737100 -222.27139 -222.27139 -0.1790192 -7.7033617 3.6488693 3.5174349 -222.27139 0 737200 -222.2714 -222.2714 -0.095615686 0.13284158 -0.12020498 -0.29948366 -222.2714 0 737300 -222.2714 -222.2714 -0.0061822368 -0.26067172 -0.68036772 0.92249273 -222.2714 0 737365 -222.2714 -222.2714 -0.00066305871 -0.0016556325 -0.0030410774 0.0027075338 -222.2714 0 Loop time of 3.85777 on 1 procs for 357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.270221151 -222.27139914 -222.27139914 Force two-norm initial, final = 0.614377 2.31942e-05 Force max component initial, final = 0.399728 6.71119e-06 Final line search alpha, max atom move = 1 6.71119e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1629 | 3.1629 | 3.1629 | 0.0 | 81.99 Neigh | 0.2407 | 0.2407 | 0.2407 | 0.0 | 6.24 Comm | 0.078998 | 0.078998 | 0.078998 | 0.0 | 2.05 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.041491 | 0.041491 | 0.041491 | 0.0 | 1.08 Other | | 0.3336 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 737365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737365 -222.31987 -222.31987 -41.339746 189.15604 -120.52714 -192.64813 -222.31987 0 737400 -222.32102 -222.32102 -9.0038429 9.855802 -22.554434 -14.312897 -222.32102 0 737500 -222.32111 -222.32111 -0.1180971 -0.10807705 -0.017843591 -0.22837067 -222.32111 0 737600 -222.32111 -222.32111 0.41465688 0.9768777 -0.36838812 0.63548106 -222.32111 0 737700 -222.32111 -222.32111 0.059496013 0.093307588 0.044412539 0.040767914 -222.32111 0 737800 -222.32111 -222.32111 -0.00049108503 -0.0007901762 -0.00088988953 0.00020681065 -222.32111 0 737894 -222.32111 -222.32111 -9.8561006e-07 -3.6764359e-07 -4.7642936e-07 -2.1127572e-06 -222.32111 0 Loop time of 5.55966 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 = -222.319871555 -222.321113038 -222.321113038 Force two-norm initial, final = 0.66046 1.66961e-08 Force max component initial, final = 0.42507 4.66226e-09 Final line search alpha, max atom move = 1 4.66226e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7662 | 4.7662 | 4.7662 | 0.0 | 85.73 Neigh | 0.27498 | 0.27498 | 0.27498 | 0.0 | 4.95 Comm | 0.08546 | 0.08546 | 0.08546 | 0.0 | 1.54 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.02 Other | | 0.4317 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 86 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737894 -222.36277 -222.36277 -61.972152 155.71485 -153.49945 -188.13186 -222.36277 0 737900 -222.3635 -222.3635 -8.481468 -8.7240354 -8.1326134 -8.5877554 -222.3635 0 738000 -222.36385 -222.36385 -0.30627385 -1.9626909 -1.0522401 2.0961094 -222.36385 0 738100 -222.36386 -222.36386 -0.36800006 -0.95609878 0.32524331 -0.47314471 -222.36386 0 738200 -222.36386 -222.36386 -0.1246859 -0.10071101 0.28228521 -0.55563192 -222.36386 0 738300 -222.36386 -222.36386 0.040043017 0.013947978 0.07738332 0.028797754 -222.36386 0 738400 -222.36386 -222.36386 0.0040143451 0.0088220698 0.0029548679 0.00026609762 -222.36386 0 738500 -222.36386 -222.36386 0.0039245788 -0.0045769884 0.013488704 0.0028620203 -222.36386 0 738591 -222.36386 -222.36386 -0.0042148497 -0.0010766283 -0.00931148 -0.0022564406 -222.36386 0 Loop time of 7.12664 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.362774641 -222.363860677 -222.363860677 Force two-norm initial, final = 0.64306 2.15327e-05 Force max component initial, final = 0.415059 2.0545e-05 Final line search alpha, max atom move = 1 2.0545e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.208 | 6.208 | 6.208 | 0.0 | 87.11 Neigh | 0.3738 | 0.3738 | 0.3738 | 0.0 | 5.25 Comm | 0.070602 | 0.070602 | 0.070602 | 0.0 | 0.99 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0014224 | 0.0014224 | 0.0014224 | 0.0 | 0.02 Other | | 0.4726 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 738591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738591 -222.39049 -222.39049 -39.88007 164.86115 -174.66188 -109.83948 -222.39049 0 738600 -222.39087 -222.39087 5.7227207 -7.9147613 16.866743 8.21618 -222.39087 0 738700 -222.39098 -222.39098 -1.8306384 -1.653563 -4.4529398 0.61458766 -222.39098 0 738800 -222.391 -222.391 -0.62295687 0.031348704 -0.27159952 -1.6286198 -222.391 0 738900 -222.391 -222.391 0.68657302 0.81062452 1.1622794 0.086815134 -222.391 0 739000 -222.391 -222.391 -0.28757525 -0.23090853 -0.30275849 -0.32905874 -222.391 0 739100 -222.391 -222.391 -0.30461857 -0.14218267 -0.31399081 -0.45768221 -222.391 0 739200 -222.391 -222.391 0.13990583 0.12644883 0.25531442 0.037954226 -222.391 0 739300 -222.391 -222.391 -0.0037658819 -0.030250081 -0.018756717 0.037709152 -222.391 0 739400 -222.391 -222.391 -0.00088212177 0.00080961981 -0.0019670984 -0.0014888868 -222.391 0 739457 -222.391 -222.391 0.00076894923 0.00072982236 0.00067496118 0.00090206416 -222.391 0 Loop time of 9.01761 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.390493014 -222.390997082 -222.390997082 Force two-norm initial, final = 0.585656 3.02321e-06 Force max component initial, final = 0.385281 1.98989e-06 Final line search alpha, max atom move = 1 1.98989e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6799 | 7.6799 | 7.6799 | 0.0 | 85.17 Neigh | 0.49801 | 0.49801 | 0.49801 | 0.0 | 5.52 Comm | 0.21 | 0.21 | 0.21 | 0.0 | 2.33 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.022081 | 0.022081 | 0.022081 | 0.0 | 0.24 Other | | 0.6074 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 739457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739457 -222.3943 -222.3943 -2.6505118 133.60955 -126.13121 -15.429881 -222.3943 0 739500 -222.3944 -222.3944 1.7901426 0.72067367 3.517788 1.1319661 -222.3944 0 739600 -222.3944 -222.3944 -0.29578292 -0.49489775 0.41316744 -0.80561843 -222.3944 0 739700 -222.3944 -222.3944 -0.079391282 0.39283625 0.27476889 -0.90577899 -222.3944 0 739800 -222.3944 -222.3944 0.47084615 0.897094 0.057594688 0.45784977 -222.3944 0 739900 -222.3944 -222.3944 0.051039997 0.033243881 0.062687307 0.057188804 -222.3944 0 740000 -222.3944 -222.3944 5.5531498e-05 0.0001691899 0.00016828892 -0.00017088432 -222.3944 0 740100 -222.3944 -222.3944 -5.227625e-07 6.4908999e-06 8.2155878e-06 -1.6274775e-05 -222.3944 0 740200 -222.3944 -222.3944 -3.2966227e-06 -4.0626917e-06 -2.4522368e-06 -3.3749398e-06 -222.3944 0 740216 -222.3944 -222.3944 -1.3905717e-05 -1.4528698e-05 -1.3739674e-05 -1.3448778e-05 -222.3944 0 Loop time of 7.51234 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.394303337 -222.39440479 -222.39440479 Force two-norm initial, final = 0.40708 5.32187e-08 Force max component initial, final = 0.294696 3.20372e-08 Final line search alpha, max atom move = 1 3.20372e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6359 | 6.6359 | 6.6359 | 0.0 | 88.33 Neigh | 0.026673 | 0.026673 | 0.026673 | 0.0 | 0.36 Comm | 0.16738 | 0.16738 | 0.16738 | 0.0 | 2.23 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0015423 | 0.0015423 | 0.0015423 | 0.0 | 0.02 Other | | 0.6806 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 740216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740216 -222.37 -222.37 45.17024 136.74054 -116.73654 115.50672 -222.37 0 740300 -222.37041 -222.37041 -0.15439195 1.1156632 -4.4911215 2.9122824 -222.37041 0 740400 -222.37041 -222.37041 0.18361398 0.37144101 -0.29098271 0.47038362 -222.37041 0 740500 -222.37041 -222.37041 0.030010439 0.026721688 0.13372616 -0.07041653 -222.37041 0 740571 -222.37041 -222.37041 -0.0010650273 -0.001081803 -0.0012003914 -0.00091288733 -222.37041 0 Loop time of 3.61214 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.369999618 -222.370414328 -222.370414328 Force two-norm initial, final = 0.474756 4.54665e-06 Force max component initial, final = 0.3016 2.6485e-06 Final line search alpha, max atom move = 1 2.6485e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1226 | 3.1226 | 3.1226 | 0.0 | 86.45 Neigh | 0.19391 | 0.19391 | 0.19391 | 0.0 | 5.37 Comm | 0.014995 | 0.014995 | 0.014995 | 0.0 | 0.42 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.00 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.02 Other | | 0.2798 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 740571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740571 -222.31684 -222.31684 39.208468 45.46841 -117.1392 189.29619 -222.31684 0 740600 -222.318 -222.318 1.4593066 2.1072706 2.3981006 -0.12745129 -222.318 0 740700 -222.31809 -222.31809 -0.73101878 5.188902 -3.4317994 -3.950159 -222.31809 0 740800 -222.3181 -222.3181 -0.29652711 -0.87794569 -0.22649985 0.21486423 -222.3181 0 740900 -222.3181 -222.3181 0.51358862 0.25743475 -0.082937891 1.366269 -222.3181 0 741000 -222.3181 -222.3181 -0.028682956 -0.028009144 -0.031403291 -0.026636435 -222.3181 0 741100 -222.3181 -222.3181 -0.0039727122 -0.01631234 -0.0083745947 0.012768798 -222.3181 0 741200 -222.3181 -222.3181 0.0021427504 0.0012076601 0.00095814342 0.0042624478 -222.3181 0 741300 -222.3181 -222.3181 0.00012866121 0.00017985609 8.4815131e-05 0.00012131242 -222.3181 0 741400 -222.3181 -222.3181 3.2019209e-09 4.6404029e-09 2.2203118e-09 2.7450479e-09 -222.3181 0 741500 -222.3181 -222.3181 2.3274536e-10 6.3353293e-11 1.8730622e-09 -1.2381794e-09 -222.3181 0 741559 -222.3181 -222.3181 -1.8758097e-11 3.2860443e-10 2.4369346e-10 -6.2857218e-10 -222.3181 0 Loop time of 9.94883 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 = -222.316839048 -222.318099158 -222.318099158 Force two-norm initial, final = 0.513629 2.84198e-12 Force max component initial, final = 0.417564 1.38641e-12 Final line search alpha, max atom move = 1 1.38641e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6783 | 8.6783 | 8.6783 | 0.0 | 87.23 Neigh | 0.3006 | 0.3006 | 0.3006 | 0.0 | 3.02 Comm | 0.24818 | 0.24818 | 0.24818 | 0.0 | 2.49 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0020039 | 0.0020039 | 0.0020039 | 0.0 | 0.02 Other | | 0.7194 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 741559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741559 -222.23699 -222.23699 80.059684 15.176732 -99.360488 324.36281 -222.23699 0 741600 -222.23987 -222.23987 -0.25692259 5.7782507 3.1654917 -9.7145102 -222.23987 0 741700 -222.24003 -222.24003 4.5488822 11.696403 7.9435846 -5.9933414 -222.24003 0 741800 -222.24003 -222.24003 -0.097837146 0.051973998 0.10365485 -0.44914029 -222.24003 0 741900 -222.24003 -222.24003 -0.13989473 0.024302299 -0.22369246 -0.22029403 -222.24003 0 742000 -222.24003 -222.24003 -0.12627483 -0.14613438 -0.090275576 -0.14241454 -222.24003 0 742100 -222.24003 -222.24003 0.023814691 0.063144327 0.029089498 -0.020789752 -222.24003 0 742200 -222.24003 -222.24003 -0.052849127 -0.074650162 -0.055709615 -0.028187605 -222.24003 0 742300 -222.24003 -222.24003 0.0067536061 6.0097839e-05 0.0022940881 0.017906632 -222.24003 0 742348 -222.24003 -222.24003 0.0013180055 0.0022582231 -0.0070569883 0.0087527817 -222.24003 0 Loop time of 8.18803 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.236989296 -222.240029877 -222.240029877 Force two-norm initial, final = 0.769222 2.57818e-05 Force max component initial, final = 0.715585 1.93067e-05 Final line search alpha, max atom move = 1 1.93067e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9556 | 6.9556 | 6.9556 | 0.0 | 84.95 Neigh | 0.33672 | 0.33672 | 0.33672 | 0.0 | 4.11 Comm | 0.14497 | 0.14497 | 0.14497 | 0.0 | 1.77 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.02 Other | | 0.7488 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 101 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742348 -222.13592 -222.13592 103.61652 -30.192861 -79.60026 420.64269 -222.13592 0 742400 -222.14056 -222.14056 -5.0091058 -8.8537744 -24.355178 18.181635 -222.14056 0 742500 -222.14078 -222.14078 3.5058157 7.3443604 2.2529149 0.92017181 -222.14078 0 742600 -222.14081 -222.14081 1.2023651 -0.28011994 1.3935782 2.493637 -222.14081 0 742700 -222.14081 -222.14081 -0.28550556 -0.34370198 0.21557292 -0.72838761 -222.14081 0 742800 -222.14081 -222.14081 -0.0063166787 -0.013339095 0.0049466204 -0.010557561 -222.14081 0 742900 -222.14081 -222.14081 -0.0087295422 -0.0060431751 0.0044459062 -0.024591358 -222.14081 0 743000 -222.14081 -222.14081 -4.0948211e-05 -1.5476341e-05 -2.4080874e-05 -8.3287418e-05 -222.14081 0 743100 -222.14081 -222.14081 2.231883e-06 2.262495e-06 2.2730399e-06 2.160114e-06 -222.14081 0 743200 -222.14081 -222.14081 2.0262904e-08 1.0112295e-08 2.4402075e-08 2.6274341e-08 -222.14081 0 743300 -222.14081 -222.14081 -2.9336956e-09 -3.9665665e-09 7.0216916e-09 -1.1856212e-08 -222.14081 0 743310 -222.14081 -222.14081 1.9778159e-09 2.3025495e-09 1.9687727e-08 -1.6056829e-08 -222.14081 0 Loop time of 10.1501 on 1 procs for 962 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.13591918 -222.14080682 -222.14080682 Force two-norm initial, final = 0.972957 5.67399e-11 Force max component initial, final = 0.928177 4.34566e-11 Final line search alpha, max atom move = 1 4.34566e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5645 | 8.5645 | 8.5645 | 0.0 | 84.38 Neigh | 0.48736 | 0.48736 | 0.48736 | 0.0 | 4.80 Comm | 0.28926 | 0.28926 | 0.28926 | 0.0 | 2.85 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.0019357 | 0.0019357 | 0.0019357 | 0.0 | 0.02 Other | | 0.8066 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 743310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743310 -222.02127 -222.02127 120.34489 -67.179167 -60.191294 488.40513 -222.02127 0 743400 -222.02757 -222.02757 -8.6373107 -30.406474 -7.0660571 11.560599 -222.02757 0 743500 -222.02761 -222.02761 0.17292744 0.3191294 0.32458438 -0.12493145 -222.02761 0 743600 -222.02761 -222.02761 -0.10094888 -0.11689872 -0.61826941 0.4323215 -222.02761 0 743700 -222.02761 -222.02761 -0.046806353 0.077737618 -0.23666402 0.018507338 -222.02761 0 743790 -222.02761 -222.02761 -0.0029729728 -0.0043917474 -0.00018953175 -0.0043376392 -222.02761 0 Loop time of 5.14727 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.021274702 -222.027614639 -222.027614639 Force two-norm initial, final = 1.12568 1.71601e-05 Force max component initial, final = 1.07799 9.69812e-06 Final line search alpha, max atom move = 1 9.69812e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2545 | 4.2545 | 4.2545 | 0.0 | 82.66 Neigh | 0.31607 | 0.31607 | 0.31607 | 0.0 | 6.14 Comm | 0.20226 | 0.20226 | 0.20226 | 0.0 | 3.93 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.02 Other | | 0.3733 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 743790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743790 -221.90127 -221.90127 128.82919 -94.070696 -43.287173 523.84543 -221.90127 0 743800 -221.90681 -221.90681 -47.915838 -66.413453 33.375696 -110.70976 -221.90681 0 743900 -221.9083 -221.9083 -8.595395 -2.8983252 -8.7938117 -14.094048 -221.9083 0 744000 -221.90832 -221.90832 0.54448493 0.62478248 -0.082969755 1.0916421 -221.90832 0 744100 -221.90832 -221.90832 -0.40160671 -0.68893084 0.26840347 -0.78429278 -221.90832 0 744200 -221.90832 -221.90832 0.049834679 -0.25161741 0.31459847 0.086522976 -221.90832 0 744300 -221.90832 -221.90832 -8.2903039e-05 0.00052019691 0.0011728486 -0.0019417546 -221.90832 0 744337 -221.90832 -221.90832 -1.9618538e-05 -5.6180407e-05 -7.1136562e-05 6.8461356e-05 -221.90832 0 Loop time of 5.80587 on 1 procs for 547 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.901267723 -221.908320572 -221.908320572 Force two-norm initial, final = 1.20967 3.10479e-07 Force max component initial, final = 1.15658 1.57111e-07 Final line search alpha, max atom move = 1 1.57111e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7848 | 4.7848 | 4.7848 | 0.0 | 82.41 Neigh | 0.29867 | 0.29867 | 0.29867 | 0.0 | 5.14 Comm | 0.16055 | 0.16055 | 0.16055 | 0.0 | 2.77 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.021484 | 0.021484 | 0.021484 | 0.0 | 0.37 Other | | 0.5401 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 744337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744337 -221.78277 -221.78277 129.76156 -109.87636 -29.544757 528.7058 -221.78277 0 744400 -221.78945 -221.78945 39.87428 40.954015 50.912325 27.7565 -221.78945 0 744500 -221.78975 -221.78975 -1.4261327 -1.0243996 -3.1765748 -0.077423644 -221.78975 0 744600 -221.78975 -221.78975 -0.00055446804 0.064592431 0.066656151 -0.13291199 -221.78975 0 744700 -221.78975 -221.78975 -0.062440848 -0.069156751 -0.10146707 -0.016698718 -221.78975 0 744800 -221.78975 -221.78975 -0.0002761134 -0.00034362259 -8.2366227e-05 -0.00040235137 -221.78975 0 744900 -221.78975 -221.78975 -7.4832146e-09 1.539058e-05 -3.8598599e-06 -1.155317e-05 -221.78975 0 745000 -221.78975 -221.78975 2.6457415e-08 -3.9468753e-08 2.5151573e-08 9.3689424e-08 -221.78975 0 745100 -221.78975 -221.78975 1.1213617e-09 3.3167569e-09 -4.7263435e-09 4.7736716e-09 -221.78975 0 745132 -221.78975 -221.78975 1.7740166e-09 -2.1869679e-10 2.3673274e-09 3.1734191e-09 -221.78975 0 Loop time of 8.26727 on 1 procs for 795 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.782767196 -221.789752631 -221.789752631 Force two-norm initial, final = 1.22455 9.77461e-12 Force max component initial, final = 1.16773 7.00796e-12 Final line search alpha, max atom move = 1 7.00796e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9404 | 6.9404 | 6.9404 | 0.0 | 83.95 Neigh | 0.44989 | 0.44989 | 0.44989 | 0.0 | 5.44 Comm | 0.25995 | 0.25995 | 0.25995 | 0.0 | 3.14 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0016658 | 0.0016658 | 0.0016658 | 0.0 | 0.02 Other | | 0.6151 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 745132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745132 -221.7661 -221.7661 24.695169 1.0726893 -29.707152 102.71997 -221.7661 0 745200 -221.76636 -221.76636 -0.16448598 -0.64898829 -0.19595969 0.35149003 -221.76636 0 745300 -221.76637 -221.76637 0.32574716 -0.085674177 1.0082455 0.054670168 -221.76637 0 745400 -221.76637 -221.76637 -0.03354641 -0.025062734 -0.088143879 0.012567383 -221.76637 0 745500 -221.76637 -221.76637 -0.00075371797 0.018342023 0.0096984177 -0.030301594 -221.76637 0 745600 -221.76637 -221.76637 8.8042703e-05 -7.6651563e-05 0.00013971072 0.00020106895 -221.76637 0 745644 -221.76637 -221.76637 -8.7171228e-06 -2.5579982e-05 1.7825952e-05 -1.8397338e-05 -221.76637 0 Loop time of 5.27025 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.766097631 -221.766369858 -221.766369858 Force two-norm initial, final = 0.241872 2.7523e-07 Force max component initial, final = 0.226957 5.84026e-08 Final line search alpha, max atom move = 1 5.84026e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4706 | 4.4706 | 4.4706 | 0.0 | 84.83 Neigh | 0.20307 | 0.20307 | 0.20307 | 0.0 | 3.85 Comm | 0.19421 | 0.19421 | 0.19421 | 0.0 | 3.68 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.02 Other | | 0.4011 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 745644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745644 -221.64549 -221.64549 120.14029 -128.16759 -27.051677 515.64014 -221.64549 0 745700 -221.65179 -221.65179 -7.2891798 -9.1039721 -17.454634 4.6910667 -221.65179 0 745800 -221.65198 -221.65198 1.1603137 1.0151592 0.8627244 1.6030574 -221.65198 0 745900 -221.65198 -221.65198 -1.0793089 -1.0294269 -0.73916916 -1.4693306 -221.65198 0 746000 -221.65198 -221.65198 -0.10242493 1.3304206 0.13312349 -1.7708189 -221.65198 0 746100 -221.65198 -221.65198 0.061074881 0.10035176 0.072179793 0.010693086 -221.65198 0 746200 -221.65198 -221.65198 0.091098534 -0.036769962 0.18551486 0.1245507 -221.65198 0 746300 -221.65198 -221.65198 0.0064770898 -0.0028167752 0.010342579 0.011905465 -221.65198 0 746400 -221.65198 -221.65198 2.1017354e-05 0.00017397202 -0.00017888201 6.796205e-05 -221.65198 0 746500 -221.65198 -221.65198 2.091152e-07 2.8255153e-07 2.8697611e-07 5.7817976e-08 -221.65198 0 746600 -221.65198 -221.65198 2.3353794e-09 3.6691137e-09 7.9872109e-09 -4.6501866e-09 -221.65198 0 746618 -221.65198 -221.65198 -2.1820163e-09 -2.0160295e-09 -1.2394197e-09 -3.2905997e-09 -221.65198 0 Loop time of 9.97727 on 1 procs for 974 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.645487723 -221.65198136 -221.65198136 Force two-norm initial, final = 1.2038 1.00372e-11 Force max component initial, final = 1.13938 7.2702e-12 Final line search alpha, max atom move = 1 7.2702e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8039 | 8.8039 | 8.8039 | 0.0 | 88.24 Neigh | 0.25043 | 0.25043 | 0.25043 | 0.0 | 2.51 Comm | 0.13948 | 0.13948 | 0.13948 | 0.0 | 1.40 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.00 Modify | 0.026516 | 0.026516 | 0.026516 | 0.0 | 0.27 Other | | 0.7566 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 746618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746618 -221.54366 -221.54366 101.46307 -141.19626 -22.112673 467.69815 -221.54366 0 746700 -221.54879 -221.54879 -5.9554974 -7.7257237 -2.5176275 -7.6231411 -221.54879 0 746800 -221.54889 -221.54889 -0.32606561 -0.41253818 -0.72073702 0.15507836 -221.54889 0 746900 -221.54889 -221.54889 -0.26405756 -0.32235451 -0.25010222 -0.21971595 -221.54889 0 747000 -221.54889 -221.54889 0.12040021 0.13033531 -0.018606915 0.24947223 -221.54889 0 747100 -221.54889 -221.54889 -0.13254908 0.15582642 -0.28369942 -0.26977423 -221.54889 0 747200 -221.54889 -221.54889 0.079131092 0.031173936 0.11101138 0.095207962 -221.54889 0 747300 -221.54889 -221.54889 -0.00058171128 0.012440308 -0.0077278159 -0.0064576256 -221.54889 0 747400 -221.54889 -221.54889 0.00096554259 0.00095344142 0.00078580384 0.0011573825 -221.54889 0 747500 -221.54889 -221.54889 1.878319e-07 -1.2495285e-07 4.1552437e-06 -3.4667952e-06 -221.54889 0 747600 -221.54889 -221.54889 -9.3185909e-07 -1.0933549e-06 -8.920054e-07 -8.1021696e-07 -221.54889 0 747637 -221.54889 -221.54889 -2.4972183e-08 -4.2354661e-09 -3.5972051e-08 -3.4709032e-08 -221.54889 0 Loop time of 10.6696 on 1 procs for 1019 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.543660401 -221.548893442 -221.548893442 Force two-norm initial, final = 1.10567 1.46773e-10 Force max component initial, final = 1.03384 7.95352e-11 Final line search alpha, max atom move = 1 7.95352e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1499 | 9.1499 | 9.1499 | 0.0 | 85.76 Neigh | 0.42378 | 0.42378 | 0.42378 | 0.0 | 3.97 Comm | 0.29465 | 0.29465 | 0.29465 | 0.0 | 2.76 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.00 Modify | 0.002224 | 0.002224 | 0.002224 | 0.0 | 0.02 Other | | 0.7987 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 747637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747637 -221.45517 -221.45517 100.85982 -103.21323 -9.9420049 415.7347 -221.45517 0 747700 -221.45909 -221.45909 7.769234 3.2687634 -1.7870807 21.826019 -221.45909 0 747800 -221.45924 -221.45924 2.4359532 2.912968 1.0016651 3.3932265 -221.45924 0 747900 -221.45924 -221.45924 -1.2685645 -0.84759732 -1.0729951 -1.885101 -221.45924 0 748000 -221.45924 -221.45924 -0.42013031 -0.67689293 -0.07598934 -0.50750867 -221.45924 0 748100 -221.45924 -221.45924 -0.014104137 -0.049576759 0.04899524 -0.041730891 -221.45924 0 748200 -221.45924 -221.45924 -0.0004873938 -0.00099129498 0.00064648105 -0.0011173675 -221.45924 0 748237 -221.45924 -221.45924 0.00030089028 0.00050145576 -0.00017946563 0.0005806807 -221.45924 0 Loop time of 6.41041 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.455169123 -221.459244224 -221.459244224 Force two-norm initial, final = 0.969137 2.28078e-06 Force max component initial, final = 0.919267 1.28391e-06 Final line search alpha, max atom move = 1 1.28391e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2425 | 5.2425 | 5.2425 | 0.0 | 81.78 Neigh | 0.57621 | 0.57621 | 0.57621 | 0.0 | 8.99 Comm | 0.17564 | 0.17564 | 0.17564 | 0.0 | 2.74 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0379 | 0.0379 | 0.0379 | 0.0 | 0.59 Other | | 0.3779 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 748237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748237 -221.38165 -221.38165 63.879591 -113.75136 -16.287543 321.67767 -221.38165 0 748300 -221.38424 -221.38424 1.706726 -4.5843862 2.3426594 7.3619046 -221.38424 0 748400 -221.38428 -221.38428 -1.0574558 -2.319015 -0.79962777 -0.05372457 -221.38428 0 748500 -221.38428 -221.38428 0.062368805 -0.43191648 0.86575495 -0.24673206 -221.38428 0 748600 -221.38429 -221.38429 -1.0907483 -1.5715421 -1.3490676 -0.35163529 -221.38429 0 748700 -221.38429 -221.38429 0.060261573 0.091510627 0.016383244 0.072890849 -221.38429 0 748800 -221.38429 -221.38429 0.0335147 0.019031514 0.047992783 0.033519802 -221.38429 0 748900 -221.38429 -221.38429 0.030491068 0.038273378 0.021231189 0.031968636 -221.38429 0 749000 -221.38429 -221.38429 0.00020277754 -0.0005755851 0.0012512364 -6.7318718e-05 -221.38429 0 749100 -221.38429 -221.38429 -5.4080374e-07 -1.4885685e-07 9.9953152e-07 -2.4730859e-06 -221.38429 0 749101 -221.38429 -221.38429 6.4112339e-07 3.9608686e-07 1.0988833e-06 4.2840001e-07 -221.38429 0 Loop time of 8.94099 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.381652397 -221.384286272 -221.384286272 Force two-norm initial, final = 0.773313 2.77032e-09 Force max component initial, final = 0.711516 2.43106e-09 Final line search alpha, max atom move = 1 2.43106e-09 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7657 | 7.7657 | 7.7657 | 0.0 | 86.85 Neigh | 0.37213 | 0.37213 | 0.37213 | 0.0 | 4.16 Comm | 0.16828 | 0.16828 | 0.16828 | 0.0 | 1.88 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.018219 | 0.018219 | 0.018219 | 0.0 | 0.20 Other | | 0.6163 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 749101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749101 -221.32447 -221.32447 38.126834 -110.17474 -18.774283 243.32952 -221.32447 0 749200 -221.32604 -221.32604 -5.3567201 -7.4339672 -3.0503491 -5.585844 -221.32604 0 749300 -221.32605 -221.32605 0.79362139 0.28414611 1.4393101 0.65740794 -221.32605 0 749400 -221.32605 -221.32605 0.073356609 -0.2085745 0.48235809 -0.053713767 -221.32605 0 749500 -221.32605 -221.32605 0.1541958 0.25722706 -0.2130099 0.41837024 -221.32605 0 749600 -221.32605 -221.32605 -0.15753051 -0.26099538 -0.08090297 -0.13069318 -221.32605 0 749700 -221.32605 -221.32605 -0.042558018 -0.017221024 -0.066142074 -0.044310957 -221.32605 0 749800 -221.32605 -221.32605 -0.0083611701 -0.0092836112 -0.0091034398 -0.0066964593 -221.32605 0 749900 -221.32605 -221.32605 0.00018349603 -6.503912e-05 -0.00013826354 0.00075379075 -221.32605 0 749924 -221.32605 -221.32605 7.9329197e-07 1.2865302e-07 -5.194962e-07 2.7707191e-06 -221.32605 0 Loop time of 8.48705 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 = -221.324470727 -221.326053593 -221.326053593 Force two-norm initial, final = 0.60555 1.94733e-08 Force max component initial, final = 0.538347 6.12957e-09 Final line search alpha, max atom move = 1 6.12957e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4193 | 7.4193 | 7.4193 | 0.0 | 87.42 Neigh | 0.18164 | 0.18164 | 0.18164 | 0.0 | 2.14 Comm | 0.23261 | 0.23261 | 0.23261 | 0.0 | 2.74 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0018044 | 0.0018044 | 0.0018044 | 0.0 | 0.02 Other | | 0.6514 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749924 -221.28408 -221.28408 32.569872 -64.497402 -8.4554371 170.66245 -221.28408 0 750000 -221.28483 -221.28483 1.9586561 0.70019016 5.6558959 -0.48011784 -221.28483 0 750100 -221.28485 -221.28485 1.2754129 -0.12074846 -0.52808747 4.4750746 -221.28485 0 750200 -221.28485 -221.28485 -0.67783806 -2.5439483 -0.76459506 1.2750292 -221.28485 0 750300 -221.28485 -221.28485 0.032282283 0.2974512 0.13484745 -0.3354518 -221.28485 0 750400 -221.28485 -221.28485 0.0063138901 0.004655548 0.0016209264 0.012665196 -221.28485 0 750500 -221.28485 -221.28485 -4.8205771e-05 -0.00010883998 -9.6136108e-05 6.0358774e-05 -221.28485 0 750600 -221.28485 -221.28485 -2.4890342e-07 6.2576681e-06 4.7836279e-06 -1.1788006e-05 -221.28485 0 750634 -221.28485 -221.28485 2.2401444e-07 2.342027e-07 2.4034112e-07 1.9749951e-07 -221.28485 0 Loop time of 7.49625 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 = -221.284079783 -221.284848018 -221.284848018 Force two-norm initial, final = 0.41407 1.25321e-09 Force max component initial, final = 0.377646 5.31881e-10 Final line search alpha, max atom move = 1 5.31881e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3673 | 6.3673 | 6.3673 | 0.0 | 84.94 Neigh | 0.42768 | 0.42768 | 0.42768 | 0.0 | 5.71 Comm | 0.24474 | 0.24474 | 0.24474 | 0.0 | 3.26 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0015481 | 0.0015481 | 0.0015481 | 0.0 | 0.02 Other | | 0.4547 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 109 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 : 750634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750634 -221.25987 -221.25987 27.78982 -30.490921 -0.79165269 114.65203 -221.25987 0 750700 -221.26018 -221.26018 0.55513389 -1.2479435 1.8121372 1.101208 -221.26018 0 750800 -221.26019 -221.26019 -0.88906364 0.11180529 0.31196565 -3.0909619 -221.26019 0 750900 -221.26019 -221.26019 0.66392055 1.3763728 -0.16937683 0.78476567 -221.26019 0 751000 -221.26019 -221.26019 -0.30917884 0.05284913 1.2697645 -2.2501501 -221.26019 0 751100 -221.26019 -221.26019 0.010352659 0.016960167 0.018428198 -0.0043303892 -221.26019 0 751200 -221.26019 -221.26019 -0.0028441437 0.0045418929 -0.018164995 0.0050906708 -221.26019 0 751214 -221.26019 -221.26019 -0.0020542945 -0.0026670899 -0.0032328752 -0.00026291848 -221.26019 0 Loop time of 5.94368 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.259873058 -221.260188248 -221.260188248 Force two-norm initial, final = 0.268308 2.09709e-05 Force max component initial, final = 0.253735 7.15518e-06 Final line search alpha, max atom move = 1 7.15518e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2534 | 5.2534 | 5.2534 | 0.0 | 88.39 Neigh | 0.22168 | 0.22168 | 0.22168 | 0.0 | 3.73 Comm | 0.12243 | 0.12243 | 0.12243 | 0.0 | 2.06 Output | 0.020583 | 0.020583 | 0.020583 | 0.0 | 0.35 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.02 Other | | 0.3243 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 751214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751214 -221.25272 -221.25272 22.137354 6.9623877 2.8493084 56.600366 -221.25272 0 751300 -221.25277 -221.25277 -0.098613133 0.002570388 -0.68533175 0.38692196 -221.25277 0 751400 -221.25277 -221.25277 0.19496192 0.063334506 0.22509172 0.29645955 -221.25277 0 751500 -221.25277 -221.25277 -0.0010861979 0.004873995 -0.01966919 0.011536601 -221.25277 0 751600 -221.25277 -221.25277 7.5857683e-05 0.0003439886 0.00046296559 -0.00057938114 -221.25277 0 751700 -221.25277 -221.25277 -4.1444799e-08 -3.1700426e-08 -4.0672392e-08 -5.1961578e-08 -221.25277 0 751735 -221.25277 -221.25277 -4.2920898e-08 -7.2798036e-08 -6.7385114e-08 1.1420457e-08 -221.25277 0 Loop time of 5.28402 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 = -221.252718476 -221.252774034 -221.252774034 Force two-norm initial, final = 0.128031 2.22173e-10 Force max component initial, final = 0.125274 1.61132e-10 Final line search alpha, max atom move = 1 1.61132e-10 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6644 | 4.6644 | 4.6644 | 0.0 | 88.27 Neigh | 0.09656 | 0.09656 | 0.09656 | 0.0 | 1.83 Comm | 0.13545 | 0.13545 | 0.13545 | 0.0 | 2.56 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.02 Other | | 0.3863 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 751735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751735 -221.26276 -221.26276 2.6631557 36.218675 -4.1182145 -24.110993 -221.26276 0 751800 -221.26282 -221.26282 0.073421414 -0.6457074 -0.83105715 1.6970288 -221.26282 0 751900 -221.26282 -221.26282 -0.4107826 -0.54501615 -0.00176437 -0.68556728 -221.26282 0 752000 -221.26282 -221.26282 0.087992868 0.18354172 -0.24608924 0.32652612 -221.26282 0 752100 -221.26282 -221.26282 2.8540052e-05 -0.00021887099 0.00013496256 0.00016952859 -221.26282 0 752200 -221.26282 -221.26282 -3.1044458e-05 -2.9016418e-05 -3.6714272e-05 -2.7402683e-05 -221.26282 0 752300 -221.26282 -221.26282 -2.1985271e-07 7.8244167e-07 4.2225504e-07 -1.8642548e-06 -221.26282 0 752303 -221.26282 -221.26282 1.8559308e-07 -1.1023317e-07 4.931155e-07 1.7389691e-07 -221.26282 0 Loop time of 5.76411 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 = -221.262760131 -221.262824301 -221.262824301 Force two-norm initial, final = 0.0997408 1.2097e-09 Force max component initial, final = 0.0801679 1.09151e-09 Final line search alpha, max atom move = 1 1.09151e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0604 | 5.0604 | 5.0604 | 0.0 | 87.79 Neigh | 0.13991 | 0.13991 | 0.13991 | 0.0 | 2.43 Comm | 0.097029 | 0.097029 | 0.097029 | 0.0 | 1.68 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.02 Other | | 0.4653 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 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 : 752303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752303 -221.29044 -221.29044 -44.538227 24.246364 -7.5298026 -150.33124 -221.29044 0 752400 -221.29092 -221.29092 -0.61103583 -0.91474544 -0.81681155 -0.10155051 -221.29092 0 752500 -221.29092 -221.29092 -0.074059282 -0.15813276 -0.1016864 0.037641309 -221.29092 0 752600 -221.29092 -221.29092 -0.077209858 -0.072591815 -0.12786854 -0.031169218 -221.29092 0 752700 -221.29092 -221.29092 -0.0025524441 -0.0029823857 -0.0042978387 -0.00037710806 -221.29092 0 752794 -221.29092 -221.29092 -0.00014260568 -0.00021684448 -0.0010680405 0.00085706793 -221.29092 0 Loop time of 5.13498 on 1 procs for 491 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.290441309 -221.290917081 -221.290917081 Force two-norm initial, final = 0.343391 4.27969e-06 Force max component initial, final = 0.332749 2.36377e-06 Final line search alpha, max atom move = 1 2.36377e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4427 | 4.4427 | 4.4427 | 0.0 | 86.52 Neigh | 0.20821 | 0.20821 | 0.20821 | 0.0 | 4.05 Comm | 0.10354 | 0.10354 | 0.10354 | 0.0 | 2.02 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.017316 | 0.017316 | 0.017316 | 0.0 | 0.34 Other | | 0.3631 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 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 : 752794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752794 -221.33547 -221.33547 -35.924923 69.935502 3.5679381 -181.27821 -221.33547 0 752800 -221.33611 -221.33611 -21.90243 -17.550963 -62.78864 14.632311 -221.33611 0 752900 -221.33639 -221.33639 -0.43896275 -2.0589024 2.9246888 -2.1826747 -221.33639 0 753000 -221.33639 -221.33639 0.091383458 1.1142674 -1.1129056 0.27278856 -221.33639 0 753100 -221.33639 -221.33639 0.96108442 0.9438786 1.8851757 0.054198933 -221.33639 0 753200 -221.33639 -221.33639 0.39682167 0.89467018 -0.22356953 0.51936436 -221.33639 0 753300 -221.33639 -221.33639 0.00034909742 -0.00010501837 -1.0457302e-05 0.0011627679 -221.33639 0 753400 -221.33639 -221.33639 5.0074965e-06 4.5547215e-06 4.3029535e-06 6.1648146e-06 -221.33639 0 753500 -221.33639 -221.33639 2.8710007e-07 2.2957882e-07 9.9354749e-07 -3.618261e-07 -221.33639 0 753600 -221.33639 -221.33639 3.7920303e-10 8.9368662e-09 -9.1430414e-09 1.3437843e-09 -221.33639 0 753700 -221.33639 -221.33639 4.1786312e-10 3.8120635e-10 -2.730295e-09 3.602678e-09 -221.33639 0 753721 -221.33639 -221.33639 -2.0502276e-10 7.1985104e-11 -7.3143557e-10 4.4382191e-11 -221.33639 0 Loop time of 9.48715 on 1 procs for 927 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.335474957 -221.336394983 -221.336394983 Force two-norm initial, final = 0.440325 3.42355e-12 Force max component initial, final = 0.40119 1.6186e-12 Final line search alpha, max atom move = 1 1.6186e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3741 | 8.3741 | 8.3741 | 0.0 | 88.27 Neigh | 0.27965 | 0.27965 | 0.27965 | 0.0 | 2.95 Comm | 0.16173 | 0.16173 | 0.16173 | 0.0 | 1.70 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.002039 | 0.002039 | 0.002039 | 0.0 | 0.02 Other | | 0.6693 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 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 : 753721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753721 -221.39662 -221.39662 -53.025067 95.642302 12.743689 -267.46119 -221.39662 0 753800 -221.39838 -221.39838 -4.34746 -2.2015353 2.084779 -12.925624 -221.39838 0 753900 -221.39841 -221.39841 -0.81028931 1.3772258 -2.1447388 -1.6633549 -221.39841 0 754000 -221.39842 -221.39842 -0.052163099 -0.12213976 -0.043660639 0.0093111061 -221.39842 0 754100 -221.39842 -221.39842 0.01865302 -0.019474036 -0.0074687385 0.082901835 -221.39842 0 754200 -221.39842 -221.39842 0.0077025395 -0.036510175 0.11510604 -0.055488243 -221.39842 0 754300 -221.39842 -221.39842 0.0020400203 -0.00080315658 0.005573718 0.0013494994 -221.39842 0 754400 -221.39842 -221.39842 2.5872602e-05 4.4163456e-05 -6.1219939e-06 3.9576343e-05 -221.39842 0 754500 -221.39842 -221.39842 -2.1244696e-09 1.4838011e-08 7.9309453e-09 -2.9142365e-08 -221.39842 0 754547 -221.39842 -221.39842 -5.9910604e-09 -5.3825268e-09 -4.6462582e-09 -7.9443961e-09 -221.39842 0 Loop time of 8.71392 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.396622306 -221.39841602 -221.39841602 Force two-norm initial, final = 0.642078 3.16602e-11 Force max component initial, final = 0.591843 1.75807e-11 Final line search alpha, max atom move = 1 1.75807e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4874 | 7.4874 | 7.4874 | 0.0 | 85.92 Neigh | 0.47023 | 0.47023 | 0.47023 | 0.0 | 5.40 Comm | 0.19284 | 0.19284 | 0.19284 | 0.0 | 2.21 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0018389 | 0.0018389 | 0.0018389 | 0.0 | 0.02 Other | | 0.5613 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 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 : 754547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754547 -221.47322 -221.47322 -82.26009 84.436996 6.4468033 -337.66407 -221.47322 0 754600 -221.47601 -221.47601 -2.0756755 -4.2451733 -3.0323357 1.0504824 -221.47601 0 754700 -221.47614 -221.47614 -1.151134 -0.79572274 -1.4704578 -1.1872214 -221.47614 0 754800 -221.47614 -221.47614 0.22411615 0.21270546 0.47023584 -0.010592859 -221.47614 0 754900 -221.47614 -221.47614 0.27632125 -1.3870337 3.3810493 -1.1650519 -221.47614 0 755000 -221.47614 -221.47614 0.0015794428 0.0026580286 0.0047761805 -0.0026958806 -221.47614 0 755100 -221.47614 -221.47614 0.00042158591 0.00034969137 0.00013745891 0.00077760746 -221.47614 0 755185 -221.47614 -221.47614 -6.7920075e-05 -0.00041185189 -0.00016551286 0.00037360453 -221.47614 0 Loop time of 6.63825 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.473218666 -221.47613725 -221.47613725 Force two-norm initial, final = 0.787292 1.28545e-06 Force max component initial, final = 0.747042 9.10816e-07 Final line search alpha, max atom move = 1 9.10816e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7335 | 5.7335 | 5.7335 | 0.0 | 86.37 Neigh | 0.31912 | 0.31912 | 0.31912 | 0.0 | 4.81 Comm | 0.065086 | 0.065086 | 0.065086 | 0.0 | 0.98 Output | 0.020503 | 0.020503 | 0.020503 | 0.0 | 0.31 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.02 Other | | 0.4986 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 755185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755185 -221.56401 -221.56401 -95.656709 96.455295 10.785868 -394.21129 -221.56401 0 755200 -221.56751 -221.56751 -110.77829 -116.58204 -73.190006 -142.56283 -221.56751 0 755300 -221.56807 -221.56807 0.65357151 1.0890633 0.8694128 0.0022383874 -221.56807 0 755400 -221.56808 -221.56808 -0.32455049 -1.0765391 0.049970287 0.052917327 -221.56808 0 755500 -221.56808 -221.56808 0.94147395 1.5484679 1.2925841 -0.016630094 -221.56808 0 755600 -221.56808 -221.56808 -0.30280033 -0.56160585 0.53621105 -0.88300618 -221.56808 0 755700 -221.56808 -221.56808 -0.0091127205 -0.010595243 0.00049674434 -0.017239662 -221.56808 0 755800 -221.56808 -221.56808 -0.0010747094 -0.0014756473 0.0041220421 -0.0058705231 -221.56808 0 755829 -221.56808 -221.56808 -0.0049222203 0.0014696755 -0.02397571 0.007739374 -221.56808 0 Loop time of 6.75862 on 1 procs for 644 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.564008426 -221.568083069 -221.568083069 Force two-norm initial, final = 0.91835 5.68466e-05 Force max component initial, final = 0.8719 5.30147e-05 Final line search alpha, max atom move = 1 5.30147e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8555 | 5.8555 | 5.8555 | 0.0 | 86.64 Neigh | 0.33987 | 0.33987 | 0.33987 | 0.0 | 5.03 Comm | 0.107 | 0.107 | 0.107 | 0.0 | 1.58 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.042099 | 0.042099 | 0.042099 | 0.0 | 0.62 Other | | 0.4139 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 755829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755829 -221.66801 -221.66801 -93.993925 130.82486 22.42222 -435.22885 -221.66801 0 755900 -221.67334 -221.67334 -18.866326 -39.578802 -18.441034 1.4208574 -221.67334 0 756000 -221.67349 -221.67349 -1.3320739 -2.1541792 -0.86174432 -0.98029799 -221.67349 0 756100 -221.67349 -221.67349 0.2000495 -0.34276304 0.54900029 0.39391124 -221.67349 0 756200 -221.67349 -221.67349 0.50194933 1.2908882 0.1443326 0.07062725 -221.67349 0 756300 -221.67349 -221.67349 0.05361439 0.092833675 0.041005019 0.027004475 -221.67349 0 756338 -221.67349 -221.67349 0.00093137617 0.00294828 0.0041874434 -0.0043415949 -221.67349 0 Loop time of 5.55512 on 1 procs for 509 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.668005325 -221.673489684 -221.673489684 Force two-norm initial, final = 1.02877 2.5754e-05 Force max component initial, final = 0.962308 9.60039e-06 Final line search alpha, max atom move = 1 9.60039e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6447 | 4.6447 | 4.6447 | 0.0 | 83.61 Neigh | 0.38354 | 0.38354 | 0.38354 | 0.0 | 6.90 Comm | 0.14386 | 0.14386 | 0.14386 | 0.0 | 2.59 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.02 Other | | 0.3817 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 756338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756338 -221.78319 -221.78319 -116.83127 102.27946 24.082031 -476.8553 -221.78319 0 756400 -221.78918 -221.78918 -1.4978152 15.217994 -3.7048396 -16.0066 -221.78918 0 756500 -221.78946 -221.78946 -1.7543058 -7.0909274 4.1016032 -2.2735932 -221.78946 0 756600 -221.78946 -221.78946 0.42888307 1.7416373 -0.7857596 0.33077152 -221.78946 0 756700 -221.78946 -221.78946 0.089051026 0.055091625 0.025125024 0.18693643 -221.78946 0 756800 -221.78946 -221.78946 0.51441365 0.31729264 0.77388761 0.45206071 -221.78946 0 756900 -221.78946 -221.78946 0.15126948 0.19915679 -0.004591893 0.25924353 -221.78946 0 757000 -221.78946 -221.78946 0.19627595 0.27539114 0.11821671 0.19521999 -221.78946 0 757100 -221.78947 -221.78947 0.28972346 0.0025278322 0.42524254 0.44140001 -221.78947 0 757200 -221.78947 -221.78947 0.0035929381 0.0034692358 -0.014570413 0.021879991 -221.78947 0 757300 -221.78947 -221.78947 0.00055326544 0.00018776791 0.00064831873 0.00082370967 -221.78947 0 757400 -221.78947 -221.78947 -2.6928595e-05 -2.7054118e-05 -2.6742243e-05 -2.6989424e-05 -221.78947 0 757498 -221.78947 -221.78947 -5.5422132e-10 -4.5577709e-10 5.1785999e-10 -1.7247468e-09 -221.78947 0 Loop time of 12.6476 on 1 procs for 1160 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 = -221.783193304 -221.789465088 -221.789465088 Force two-norm initial, final = 1.10523 1.2532e-11 Force max component initial, final = 1.05393 3.81244e-12 Final line search alpha, max atom move = 1 3.81244e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.778 | 10.778 | 10.778 | 0.0 | 85.22 Neigh | 0.75531 | 0.75531 | 0.75531 | 0.0 | 5.97 Comm | 0.28966 | 0.28966 | 0.28966 | 0.0 | 2.29 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0027001 | 0.0027001 | 0.0027001 | 0.0 | 0.02 Other | | 0.8218 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 757498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757498 -221.90446 -221.90446 -120.82904 95.656567 34.924731 -493.0684 -221.90446 0 757500 -221.90489 -221.90489 -60.124992 -85.016843 -82.883542 -12.474591 -221.90489 0 757600 -221.91128 -221.91128 -4.4857813 5.7844043 -18.253085 -0.98866322 -221.91128 0 757700 -221.91135 -221.91135 -0.53850971 0.68792137 1.1862201 -3.4896706 -221.91135 0 757800 -221.91135 -221.91135 0.066559388 -0.84208455 0.13778021 0.9039825 -221.91135 0 757900 -221.91136 -221.91136 -0.8503643 -4.6382666 0.22731588 1.8598578 -221.91136 0 758000 -221.91136 -221.91136 0.081006313 0.13795873 -0.053775415 0.15883563 -221.91136 0 758100 -221.91136 -221.91136 0.021731031 -0.0092720312 0.039149352 0.035315772 -221.91136 0 758200 -221.91136 -221.91136 0.009612676 0.011182069 0.0079387573 0.0097172018 -221.91136 0 758300 -221.91136 -221.91136 2.0682645e-06 -6.9074997e-05 -1.3555558e-05 8.8835349e-05 -221.91136 0 758400 -221.91136 -221.91136 2.1001115e-08 1.0349478e-08 3.8710753e-08 1.3943115e-08 -221.91136 0 758500 -221.91136 -221.91136 2.1633767e-09 5.4330105e-09 4.7324409e-09 -3.6753215e-09 -221.91136 0 758600 -221.91136 -221.91136 8.7049485e-10 2.2089996e-10 1.2952749e-09 1.0953097e-09 -221.91136 0 758639 -221.91136 -221.91136 5.5926637e-10 1.7036761e-09 -1.647913e-10 1.3891433e-10 -221.91136 0 Loop time of 11.4634 on 1 procs for 1141 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.904464399 -221.911361692 -221.911361692 Force two-norm initial, final = 1.14004 4.02738e-12 Force max component initial, final = 1.08935 3.76177e-12 Final line search alpha, max atom move = 1 3.76177e-12 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8241 | 9.8241 | 9.8241 | 0.0 | 85.70 Neigh | 0.39658 | 0.39658 | 0.39658 | 0.0 | 3.46 Comm | 0.26685 | 0.26685 | 0.26685 | 0.0 | 2.33 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.022933 | 0.022933 | 0.022933 | 0.0 | 0.20 Other | | 0.9525 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 758639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758639 -222.02682 -222.02682 -119.6109 80.047608 48.793918 -487.67424 -222.02682 0 758700 -222.03323 -222.03323 6.9169927 5.7186497 -27.103105 42.135433 -222.03323 0 758800 -222.03372 -222.03372 5.506048 7.0208099 6.1950123 3.302322 -222.03372 0 758900 -222.03376 -222.03376 1.2006501 -4.5021371 7.020516 1.0835714 -222.03376 0 759000 -222.03376 -222.03376 0.010027766 -0.1475814 -0.16124912 0.33891382 -222.03376 0 759100 -222.03376 -222.03376 -0.0060584143 -0.1496729 0.22449154 -0.092993879 -222.03376 0 759200 -222.03376 -222.03376 0.051229003 0.09004322 0.028434086 0.035209701 -222.03376 0 759300 -222.03376 -222.03376 -0.0064754795 -0.009886873 -0.024976886 0.015437321 -222.03376 0 759400 -222.03376 -222.03376 -0.0018337115 0.092821378 -0.0088231192 -0.089499394 -222.03376 0 759500 -222.03376 -222.03376 0.00052535537 -0.00034036113 0.00057927302 0.0013371542 -222.03376 0 759600 -222.03376 -222.03376 -2.8881139e-07 -5.896375e-05 1.397406e-05 4.4123256e-05 -222.03376 0 759700 -222.03376 -222.03376 -3.5712266e-08 2.0528212e-07 -4.6590368e-07 1.5348476e-07 -222.03376 0 759732 -222.03376 -222.03376 4.4233202e-07 -2.0231681e-06 2.7141051e-06 6.360591e-07 -222.03376 0 Loop time of 11.9287 on 1 procs for 1093 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 = -222.026815787 -222.033759025 -222.033759025 Force two-norm initial, final = 1.125 1.02417e-08 Force max component initial, final = 1.07702 5.992e-09 Final line search alpha, max atom move = 1 5.992e-09 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8437 | 9.8437 | 9.8437 | 0.0 | 82.52 Neigh | 0.79059 | 0.79059 | 0.79059 | 0.0 | 6.63 Comm | 0.32527 | 0.32527 | 0.32527 | 0.0 | 2.73 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.022763 | 0.022763 | 0.022763 | 0.0 | 0.19 Other | | 0.946 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 179 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 : 759732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759732 -222.14347 -222.14347 -112.0409 54.721553 65.860168 -456.70441 -222.14347 0 759800 -222.14927 -222.14927 1.3207673 17.441689 7.7959441 -21.275331 -222.14927 0 759900 -222.14964 -222.14964 -14.198183 -16.50439 -18.895107 -7.1950533 -222.14964 0 760000 -222.14973 -222.14973 0.068202585 2.2255665 -2.5446322 0.52367337 -222.14973 0 760100 -222.14973 -222.14973 0.00031337156 0.092511582 -0.0044008685 -0.087170598 -222.14973 0 760200 -222.14973 -222.14973 -0.19106704 -0.24152055 -0.20698116 -0.12469941 -222.14973 0 760300 -222.14973 -222.14973 -0.098506324 -0.12877629 -0.068318966 -0.098423719 -222.14973 0 760400 -222.14973 -222.14973 -0.053590828 -0.074503306 -0.097925813 0.011656634 -222.14973 0 760500 -222.14973 -222.14973 -0.036174039 0.13260624 -0.064173377 -0.17695498 -222.14973 0 760600 -222.14973 -222.14973 -0.002024592 -0.0095319348 -0.00149944 0.0049575988 -222.14973 0 760700 -222.14973 -222.14973 -0.00028143288 -4.6985029e-06 -0.00046541715 -0.000374183 -222.14973 0 760800 -222.14973 -222.14973 -5.0634213e-08 9.579606e-08 -2.0707441e-07 -4.0624288e-08 -222.14973 0 760889 -222.14973 -222.14973 -7.1055944e-10 -7.0947473e-10 -2.488299e-09 1.0660954e-09 -222.14973 0 Loop time of 12.7864 on 1 procs for 1157 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.143469115 -222.149732089 -222.149732089 Force two-norm initial, final = 1.05313 3.21602e-11 Force max component initial, final = 1.00825 7.08089e-12 Final line search alpha, max atom move = 1 7.08089e-12 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.309 | 10.309 | 10.309 | 0.0 | 80.62 Neigh | 1.2491 | 1.2491 | 1.2491 | 0.0 | 9.77 Comm | 0.33461 | 0.33461 | 0.33461 | 0.0 | 2.62 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.0025442 | 0.0025442 | 0.0025442 | 0.0 | 0.02 Other | | 0.8909 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 324 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 : 760889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760889 -222.24704 -222.24704 -111.87155 0.15873824 84.431109 -420.2045 -222.24704 0 760900 -222.25117 -222.25117 -6.8260452 -3.5445506 -3.2494195 -13.684166 -222.25117 0 761000 -222.25217 -222.25217 9.7344639 10.79045 7.7387379 10.674204 -222.25217 0 761100 -222.25221 -222.25221 -0.65609274 -0.73667116 -0.48756429 -0.74404279 -222.25221 0 761200 -222.25221 -222.25221 -0.069323303 0.018394054 -0.05744343 -0.16892053 -222.25221 0 761300 -222.25221 -222.25221 0.10118563 0.044541472 0.15702268 0.10199273 -222.25221 0 761400 -222.25221 -222.25221 0.00036875241 0.00032099181 0.00053166116 0.00025360426 -222.25221 0 761500 -222.25221 -222.25221 -1.3182385e-08 1.5604379e-06 1.6158308e-06 -3.2158158e-06 -222.25221 0 761600 -222.25221 -222.25221 9.2595828e-07 8.5381116e-07 8.2921719e-07 1.0948465e-06 -222.25221 0 761695 -222.25221 -222.25221 -2.2316788e-08 -1.9591267e-08 -1.7402605e-08 -2.9956491e-08 -222.25221 0 Loop time of 8.51644 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 = -222.247041969 -222.252211148 -222.252211148 Force two-norm initial, final = 0.969791 9.23415e-11 Force max component initial, final = 0.92737 6.61243e-11 Final line search alpha, max atom move = 1 6.61243e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1711 | 7.1711 | 7.1711 | 0.0 | 84.20 Neigh | 0.52495 | 0.52495 | 0.52495 | 0.0 | 6.16 Comm | 0.15223 | 0.15223 | 0.15223 | 0.0 | 1.79 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.022046 | 0.022046 | 0.022046 | 0.0 | 0.26 Other | | 0.6458 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 134 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 : 761695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761695 -222.33145 -222.33145 -106.87318 -63.072247 102.17437 -359.72165 -222.33145 0 761700 -222.33375 -222.33375 71.360852 76.201907 128.99283 8.8878192 -222.33375 0 761800 -222.33504 -222.33504 2.8363118 -21.580476 26.225567 3.8638447 -222.33504 0 761900 -222.33507 -222.33507 1.0339854 0.82475795 2.2958574 -0.018658969 -222.33507 0 762000 -222.33508 -222.33508 -0.1114934 0.24344364 0.82372151 -1.4016454 -222.33508 0 762100 -222.33508 -222.33508 -0.0024821832 -0.012340533 0.034212706 -0.029318722 -222.33508 0 762200 -222.33508 -222.33508 -0.007105801 -0.0086597995 0.012783195 -0.025440798 -222.33508 0 762300 -222.33508 -222.33508 0.0066609652 0.0092690793 0.00060588729 0.010107929 -222.33508 0 762400 -222.33508 -222.33508 -7.9204387e-08 -3.4269492e-06 1.899987e-06 1.2893491e-06 -222.33508 0 762500 -222.33508 -222.33508 -9.7839542e-08 -1.2245143e-07 -1.062636e-07 -6.4803604e-08 -222.33508 0 762592 -222.33508 -222.33508 9.8526557e-09 2.2098608e-08 5.6009712e-11 7.4033489e-09 -222.33508 0 Loop time of 9.38973 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.331451906 -222.335077583 -222.335077583 Force two-norm initial, final = 0.854968 5.15577e-11 Force max component initial, final = 0.793644 4.87429e-11 Final line search alpha, max atom move = 1 4.87429e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9784 | 7.9784 | 7.9784 | 0.0 | 84.97 Neigh | 0.51533 | 0.51533 | 0.51533 | 0.0 | 5.49 Comm | 0.25742 | 0.25742 | 0.25742 | 0.0 | 2.74 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0020132 | 0.0020132 | 0.0020132 | 0.0 | 0.02 Other | | 0.6362 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 125 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 : 762592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762592 -222.39153 -222.39153 -77.451514 -115.20548 124.47368 -241.62274 -222.39153 0 762600 -222.39268 -222.39268 18.800994 19.544252 25.05105 11.807681 -222.39268 0 762700 -222.39324 -222.39324 0.22036984 5.5612384 -5.322684 0.42255518 -222.39324 0 762800 -222.39329 -222.39329 -0.08507721 0.30085781 0.85105831 -1.4071478 -222.39329 0 762900 -222.39329 -222.39329 0.85657269 0.29056784 0.67676828 1.6023819 -222.39329 0 763000 -222.39329 -222.39329 0.050910083 0.05986788 0.10880478 -0.015942416 -222.39329 0 763100 -222.39329 -222.39329 -0.016476621 0.011500981 -0.044004132 -0.016926711 -222.39329 0 763200 -222.39329 -222.39329 -0.0042953108 0.040000758 0.042537726 -0.095424416 -222.39329 0 763300 -222.39329 -222.39329 -0.02025802 -0.027012856 -0.037197813 0.0034366074 -222.39329 0 763384 -222.39329 -222.39329 0.00095650284 0.00490395 -0.00051757977 -0.0015168617 -222.39329 0 Loop time of 8.39634 on 1 procs for 792 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.391534311 -222.393290157 -222.393290157 Force two-norm initial, final = 0.66254 1.23669e-05 Force max component initial, final = 0.532937 1.08159e-05 Final line search alpha, max atom move = 1 1.08159e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2592 | 7.2592 | 7.2592 | 0.0 | 86.46 Neigh | 0.4983 | 0.4983 | 0.4983 | 0.0 | 5.93 Comm | 0.196 | 0.196 | 0.196 | 0.0 | 2.33 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.022132 | 0.022132 | 0.022132 | 0.0 | 0.26 Other | | 0.4204 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 763384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763384 -222.42194 -222.42194 -36.129514 -143.90822 144.89952 -109.37985 -222.42194 0 763400 -222.42235 -222.42235 -2.4330825 -0.087423414 -5.0391466 -2.1726775 -222.42235 0 763500 -222.42242 -222.42242 0.19526098 0.082054563 -0.035184859 0.53891323 -222.42242 0 763600 -222.42242 -222.42242 -0.0026315995 0.51624474 0.23844803 -0.76258757 -222.42242 0 763700 -222.42242 -222.42242 0.16832385 0.34580344 0.11375708 0.045411031 -222.42242 0 763800 -222.42242 -222.42242 -0.14070847 0.074396566 0.13675053 -0.63327249 -222.42242 0 763900 -222.42242 -222.42242 0.039740869 0.13289358 0.091875559 -0.10554653 -222.42242 0 764000 -222.42242 -222.42242 -0.0035153147 -0.031651413 0.045620954 -0.024515485 -222.42242 0 764100 -222.42242 -222.42242 0.0016014404 0.069522613 -0.09220741 0.027489118 -222.42242 0 764118 -222.42242 -222.42242 0.00034533278 0.0067967746 -0.013417136 0.0076563596 -222.42242 0 Loop time of 7.51926 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 = -222.42194019 -222.422420859 -222.422420859 Force two-norm initial, final = 0.514561 4.00564e-05 Force max component initial, final = 0.319537 2.95773e-05 Final line search alpha, max atom move = 1 2.95773e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5358 | 6.5358 | 6.5358 | 0.0 | 86.92 Neigh | 0.19191 | 0.19191 | 0.19191 | 0.0 | 2.55 Comm | 0.27534 | 0.27534 | 0.27534 | 0.0 | 3.66 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0016265 | 0.0016265 | 0.0016265 | 0.0 | 0.02 Other | | 0.5144 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 52 Dangerous builds = 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 : 764118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764118 -222.42225 -222.42225 -0.40737506 -161.9003 158.02854 2.6496392 -222.42225 0 764200 -222.42238 -222.42238 1.9065984 1.9289629 1.4374147 2.3534176 -222.42238 0 764300 -222.42238 -222.42238 0.42876681 0.30167589 0.58516782 0.39945672 -222.42238 0 764400 -222.42238 -222.42238 0.17205226 0.1773033 0.066521548 0.27233192 -222.42238 0 764500 -222.42238 -222.42238 -0.0013702711 -0.0043303517 0.0031090435 -0.0028895052 -222.42238 0 764600 -222.42238 -222.42238 0.010448501 0.0045775733 -0.010424235 0.037192163 -222.42238 0 764700 -222.42238 -222.42238 3.1937324e-06 -1.9618188e-05 3.3036789e-05 -3.8374041e-06 -222.42238 0 764800 -222.42238 -222.42238 6.2640878e-06 1.6880577e-05 -1.2946969e-05 1.4858655e-05 -222.42238 0 764846 -222.42238 -222.42238 -3.7137885e-06 -3.8476976e-06 -2.5435223e-06 -4.7501456e-06 -222.42238 0 Loop time of 7.30737 on 1 procs for 728 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.422254775 -222.422382736 -222.422382736 Force two-norm initial, final = 0.499153 1.47387e-08 Force max component initial, final = 0.356996 1.04742e-08 Final line search alpha, max atom move = 1 1.04742e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5575 | 6.5575 | 6.5575 | 0.0 | 89.74 Neigh | 0.051087 | 0.051087 | 0.051087 | 0.0 | 0.70 Comm | 0.081855 | 0.081855 | 0.081855 | 0.0 | 1.12 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.021993 | 0.021993 | 0.021993 | 0.0 | 0.30 Other | | 0.5947 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 764846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764846 -222.39786 -222.39786 24.085541 -183.59409 161.75756 94.093153 -222.39786 0 764900 -222.39825 -222.39825 -0.44736977 -0.46935973 -0.39065577 -0.48209381 -222.39825 0 765000 -222.39826 -222.39826 0.25641816 0.052020191 0.56883313 0.14840116 -222.39826 0 765100 -222.39826 -222.39826 0.26986996 0.49435957 0.43150423 -0.11625393 -222.39826 0 765200 -222.39826 -222.39826 -0.16842447 -0.12001258 -0.080444536 -0.3048163 -222.39826 0 765300 -222.39826 -222.39826 0.12368066 0.16550216 0.028090921 0.17744891 -222.39826 0 765400 -222.39826 -222.39826 -0.020886385 0.01807211 -0.029503856 -0.051227409 -222.39826 0 765469 -222.39826 -222.39826 -0.00046252447 0.0011304576 -0.0027981921 0.00028016106 -222.39826 0 Loop time of 6.29888 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.397862423 -222.398260086 -222.398260086 Force two-norm initial, final = 0.580413 7.74688e-06 Force max component initial, final = 0.404831 6.16872e-06 Final line search alpha, max atom move = 1 6.16872e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7612 | 5.7612 | 5.7612 | 0.0 | 91.46 Neigh | 0.11184 | 0.11184 | 0.11184 | 0.0 | 1.78 Comm | 0.045846 | 0.045846 | 0.045846 | 0.0 | 0.73 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.021693 | 0.021693 | 0.021693 | 0.0 | 0.34 Other | | 0.358 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 28 Dangerous builds = 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 : 765469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765469 -222.35659 -222.35659 48.463058 -182.27384 166.3596 161.30342 -222.35659 0 765500 -222.35743 -222.35743 -4.2998878 -0.90788994 -4.624663 -7.3671104 -222.35743 0 765600 -222.35749 -222.35749 1.9398349 2.088123 1.8764039 1.8549777 -222.35749 0 765700 -222.3575 -222.3575 -0.047449081 -0.28325788 0.040187358 0.10072328 -222.3575 0 765800 -222.3575 -222.3575 0.11048514 0.39486929 -0.043558608 -0.019855253 -222.3575 0 765900 -222.3575 -222.3575 0.057163696 0.0046654587 0.03983168 0.12699395 -222.3575 0 766000 -222.3575 -222.3575 0.0074620506 0.0092815049 0.0089144383 0.0041902086 -222.3575 0 766034 -222.3575 -222.3575 0.0079145961 0.0062240314 0.0057080264 0.011811731 -222.3575 0 Loop time of 5.87353 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 = -222.356594777 -222.35749643 -222.35749643 Force two-norm initial, final = 0.655928 4.6918e-05 Force max component initial, final = 0.401943 2.60456e-05 Final line search alpha, max atom move = 1 2.60456e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1754 | 5.1754 | 5.1754 | 0.0 | 88.11 Neigh | 0.22694 | 0.22694 | 0.22694 | 0.0 | 3.86 Comm | 0.10236 | 0.10236 | 0.10236 | 0.0 | 1.74 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.02 Other | | 0.3673 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 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 : 766034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766034 -222.30809 -222.30809 63.21819 -171.31589 148.43756 212.5329 -222.30809 0 766100 -222.30936 -222.30936 0.47039693 0.72283273 -0.24819756 0.93655561 -222.30936 0 766200 -222.30937 -222.30937 0.010924748 -0.19805337 -0.17991741 0.41074502 -222.30937 0 766300 -222.30938 -222.30938 -0.052892694 -0.026262285 0.052096895 -0.18451269 -222.30938 0 766400 -222.30938 -222.30938 0.025164035 0.32622141 -0.04691185 -0.20381745 -222.30938 0 766477 -222.30938 -222.30938 0.00068669623 0.003625737 -0.0033840587 0.0018184104 -222.30938 0 Loop time of 4.71868 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 = -222.308090419 -222.309375987 -222.309375987 Force two-norm initial, final = 0.693411 1.26579e-05 Force max component initial, final = 0.468732 8.00002e-06 Final line search alpha, max atom move = 1 8.00002e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9868 | 3.9868 | 3.9868 | 0.0 | 84.49 Neigh | 0.32459 | 0.32459 | 0.32459 | 0.0 | 6.88 Comm | 0.077992 | 0.077992 | 0.077992 | 0.0 | 1.65 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.02 Other | | 0.3282 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 766477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766477 -222.25921 -222.25921 64.280565 -154.66093 129.67125 217.83137 -222.25921 0 766500 -222.26035 -222.26035 12.800623 -18.504184 57.562211 -0.65615841 -222.26035 0 766600 -222.26052 -222.26052 0.09981401 0.59208399 0.3330858 -0.62572776 -222.26052 0 766700 -222.26052 -222.26052 -1.05321 -1.6098651 -0.45802679 -1.0917381 -222.26052 0 766800 -222.26052 -222.26052 0.16092432 0.25512955 0.17252832 0.0551151 -222.26052 0 766900 -222.26052 -222.26052 0.11273467 -0.18166594 0.27158356 0.24828639 -222.26052 0 766989 -222.26052 -222.26052 0.00043755828 0.00065491514 0.00060282509 5.4934609e-05 -222.26052 0 Loop time of 5.45788 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.259208049 -222.260524643 -222.260524643 Force two-norm initial, final = 0.663955 3.04115e-06 Force max component initial, final = 0.480492 1.44521e-06 Final line search alpha, max atom move = 1 1.44521e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6763 | 4.6763 | 4.6763 | 0.0 | 85.68 Neigh | 0.23135 | 0.23135 | 0.23135 | 0.0 | 4.24 Comm | 0.23629 | 0.23629 | 0.23629 | 0.0 | 4.33 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.02 Other | | 0.3126 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 766989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766989 -222.21493 -222.21493 60.086947 -137.92081 117.39021 200.79145 -222.21493 0 767000 -222.21578 -222.21578 8.4050503 1.2116338 13.075177 10.92834 -222.21578 0 767100 -222.21601 -222.21601 6.7748399 11.521346 5.2662255 3.5369485 -222.21601 0 767200 -222.21602 -222.21602 -0.88698086 -0.39258007 -0.89438902 -1.3739735 -222.21602 0 767300 -222.21602 -222.21602 0.20783372 -0.041693676 0.38061369 0.28458113 -222.21602 0 767400 -222.21602 -222.21602 0.0073579626 -0.0015503827 0.013892114 0.0097321569 -222.21602 0 767500 -222.21602 -222.21602 4.5538709e-05 -8.9883469e-05 -0.00010717816 0.00033367776 -222.21602 0 767600 -222.21602 -222.21602 2.1581378e-07 2.4703313e-07 2.3856769e-07 1.6184053e-07 -222.21602 0 767700 -222.21602 -222.21602 1.9738652e-08 -1.4793369e-07 1.5609298e-07 5.1056666e-08 -222.21602 0 767760 -222.21602 -222.21602 6.3726539e-08 7.7506172e-08 4.6096996e-08 6.7576448e-08 -222.21602 0 Loop time of 7.94173 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.214926974 -222.216020599 -222.216020599 Force two-norm initial, final = 0.604727 2.48911e-10 Force max component initial, final = 0.442976 1.71053e-10 Final line search alpha, max atom move = 1 1.71053e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9759 | 6.9759 | 6.9759 | 0.0 | 87.84 Neigh | 0.33383 | 0.33383 | 0.33383 | 0.0 | 4.20 Comm | 0.20038 | 0.20038 | 0.20038 | 0.0 | 2.52 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0016694 | 0.0016694 | 0.0016694 | 0.0 | 0.02 Other | | 0.4297 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 767760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767760 -222.17898 -222.17898 65.53274 -90.665436 99.345059 187.9186 -222.17898 0 767800 -222.17975 -222.17975 0.22245803 -11.830199 5.2435726 7.254001 -222.17975 0 767900 -222.17982 -222.17982 -0.012904131 0.093027363 -0.018991017 -0.11274874 -222.17982 0 768000 -222.17982 -222.17982 0.1257525 0.1777246 -0.19254321 0.39207609 -222.17982 0 768100 -222.17982 -222.17982 -0.0026986467 -0.0030636014 -0.0012292998 -0.0038030388 -222.17982 0 768200 -222.17982 -222.17982 2.8179444e-05 2.2419679e-05 3.7117138e-05 2.5001516e-05 -222.17982 0 768264 -222.17982 -222.17982 1.3454331e-05 1.3985976e-05 9.3384863e-06 1.7038532e-05 -222.17982 0 Loop time of 5.28961 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 = -222.178980341 -222.179820456 -222.179820456 Force two-norm initial, final = 0.516756 5.31018e-08 Force max component initial, final = 0.414639 3.7594e-08 Final line search alpha, max atom move = 1 3.7594e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5436 | 4.5436 | 4.5436 | 0.0 | 85.90 Neigh | 0.26472 | 0.26472 | 0.26472 | 0.0 | 5.00 Comm | 0.10033 | 0.10033 | 0.10033 | 0.0 | 1.90 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.02 Other | | 0.3797 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 768264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768264 -222.15511 -222.15511 39.189219 -50.002724 62.932057 104.63833 -222.15511 0 768300 -222.15543 -222.15543 -22.2805 -16.164402 -23.850782 -26.826316 -222.15543 0 768400 -222.15547 -222.15547 0.012335982 -0.14362033 -0.41250984 0.59313811 -222.15547 0 768500 -222.15547 -222.15547 0.0051425867 -0.021137568 -0.0054557424 0.042021071 -222.15547 0 768600 -222.15547 -222.15547 0.040915653 0.13832204 -0.015156909 -0.00041816727 -222.15547 0 768700 -222.15547 -222.15547 -0.00042377847 -0.0014512926 0.0024852579 -0.0023053007 -222.15547 0 768800 -222.15547 -222.15547 -8.5151819e-06 -3.4536633e-05 1.1485494e-05 -2.494407e-06 -222.15547 0 768900 -222.15547 -222.15547 -6.5880497e-07 -7.9847271e-07 -5.7370366e-07 -6.0423855e-07 -222.15547 0 769000 -222.15547 -222.15547 -2.4803337e-08 -2.0112787e-07 -5.4210356e-08 1.8092822e-07 -222.15547 0 769016 -222.15547 -222.15547 -5.5650181e-09 -3.3782483e-09 -7.8392424e-09 -5.4775635e-09 -222.15547 0 Loop time of 7.6797 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.155113106 -222.155473765 -222.155473765 Force two-norm initial, final = 0.296641 4.3776e-11 Force max component initial, final = 0.230921 1.73012e-11 Final line search alpha, max atom move = 1 1.73012e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7028 | 6.7028 | 6.7028 | 0.0 | 87.28 Neigh | 0.17804 | 0.17804 | 0.17804 | 0.0 | 2.32 Comm | 0.1747 | 0.1747 | 0.1747 | 0.0 | 2.27 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.0016253 | 0.0016253 | 0.0016253 | 0.0 | 0.02 Other | | 0.6222 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 62 Dangerous builds = 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 : 769016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769016 -222.14478 -222.14478 10.874751 -34.279353 21.469087 45.43452 -222.14478 0 769100 -222.14486 -222.14486 -0.07951882 -0.727867 -1.621028 2.1103385 -222.14486 0 769200 -222.14486 -222.14486 -0.1677411 -0.36380922 -0.16894969 0.029535619 -222.14486 0 769300 -222.14486 -222.14486 -0.40189762 -0.12470336 -0.46953887 -0.61145064 -222.14486 0 769400 -222.14486 -222.14486 0.097889459 0.42580586 -0.085586716 -0.046550763 -222.14486 0 769500 -222.14486 -222.14486 -0.0022936445 0.023909611 -0.019761552 -0.011028992 -222.14486 0 769600 -222.14486 -222.14486 -0.017343042 0.0036260779 -0.028333612 -0.02732159 -222.14486 0 769700 -222.14486 -222.14486 -0.0077589711 -0.015734301 0.0010640452 -0.0086066571 -222.14486 0 769800 -222.14486 -222.14486 -0.0013442802 -0.0024277533 -0.0015680162 -3.7071045e-05 -222.14486 0 769900 -222.14486 -222.14486 -1.8454575e-06 -7.1033903e-07 -9.9745508e-07 -3.8285784e-06 -222.14486 0 770000 -222.14486 -222.14486 1.0769976e-08 2.0609714e-10 2.1374857e-08 1.0728974e-08 -222.14486 0 770069 -222.14486 -222.14486 -4.7102917e-09 -2.5854427e-09 -3.6623954e-09 -7.8830371e-09 -222.14486 0 Loop time of 10.4766 on 1 procs for 1053 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.144784979 -222.144856254 -222.144856254 Force two-norm initial, final = 0.136846 2.30929e-11 Force max component initial, final = 0.10028 1.73986e-11 Final line search alpha, max atom move = 1 1.73986e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.225 | 9.225 | 9.225 | 0.0 | 88.05 Neigh | 0.088777 | 0.088777 | 0.088777 | 0.0 | 0.85 Comm | 0.14306 | 0.14306 | 0.14306 | 0.0 | 1.37 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.0023255 | 0.0023255 | 0.0023255 | 0.0 | 0.02 Other | | 1.017 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 770069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770069 -222.14725 -222.14725 -2.4461406 4.2543527 -3.104327 -8.4884474 -222.14725 0 770100 -222.14726 -222.14726 1.6276175 0.9171346 1.3905292 2.5751887 -222.14726 0 770200 -222.14726 -222.14726 0.05649699 0.56592938 -0.031456487 -0.36498193 -222.14726 0 770300 -222.14726 -222.14726 -0.31812605 -0.011974144 -0.60552763 -0.33687637 -222.14726 0 770400 -222.14726 -222.14726 0.15930977 0.044135649 0.38176341 0.052030255 -222.14726 0 770500 -222.14726 -222.14726 0.019345223 -0.02456084 0.047173635 0.035422873 -222.14726 0 770600 -222.14726 -222.14726 0.0039957205 0.0033717029 0.0051398425 0.0034756163 -222.14726 0 770700 -222.14726 -222.14726 -4.6390664e-06 -5.3035337e-06 5.7355917e-06 -1.4349257e-05 -222.14726 0 770800 -222.14726 -222.14726 -1.0788664e-08 3.0660167e-08 -4.905362e-08 -1.397254e-08 -222.14726 0 770900 -222.14726 -222.14726 1.4895197e-09 9.9106713e-10 -3.014605e-10 3.7789523e-09 -222.14726 0 770968 -222.14726 -222.14726 1.8000044e-10 5.9249489e-11 1.0752468e-10 3.7322714e-10 -222.14726 0 Loop time of 8.92684 on 1 procs for 899 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.147253144 -222.147261363 -222.147261363 Force two-norm initial, final = 0.0237346 1.35157e-12 Force max component initial, final = 0.0187357 8.23791e-13 Final line search alpha, max atom move = 1 8.23791e-13 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3036 | 8.3036 | 8.3036 | 0.0 | 93.02 Neigh | 0.0025911 | 0.0025911 | 0.0025911 | 0.0 | 0.03 Comm | 0.16521 | 0.16521 | 0.16521 | 0.0 | 1.85 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.0020289 | 0.0020289 | 0.0020289 | 0.0 | 0.02 Other | | 0.4531 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 770968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770968 -222.16253 -222.16253 -22.452284 31.748673 -34.913252 -64.192273 -222.16253 0 771000 -222.16265 -222.16265 0.1021524 1.5745647 0.37654533 -1.6446528 -222.16265 0 771100 -222.16266 -222.16266 -0.26308128 0.82860679 -0.86714681 -0.75070381 -222.16266 0 771200 -222.16266 -222.16266 0.19478859 0.3174397 -0.17606845 0.44299451 -222.16266 0 771300 -222.16266 -222.16266 0.19114343 -0.010047915 0.31462467 0.26885354 -222.16266 0 771400 -222.16266 -222.16266 0.082546833 0.090870923 0.039235717 0.11753386 -222.16266 0 771500 -222.16266 -222.16266 0.018271547 -0.026087219 0.028620423 0.052281437 -222.16266 0 771600 -222.16266 -222.16266 0.044459443 0.090278486 -0.0065853089 0.049685152 -222.16266 0 771700 -222.16266 -222.16266 0.039949374 0.030789408 0.041018038 0.048040675 -222.16266 0 771800 -222.16266 -222.16266 0.00076614272 0.002229105 -0.0007683629 0.00083768611 -222.16266 0 771824 -222.16266 -222.16266 7.4624036e-06 4.1905306e-06 6.9418741e-06 1.1254806e-05 -222.16266 0 Loop time of 8.5961 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 = -222.162534245 -222.162661117 -222.162661117 Force two-norm initial, final = 0.179162 1.78606e-07 Force max component initial, final = 0.141685 4.38313e-08 Final line search alpha, max atom move = 1 4.38313e-08 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6327 | 7.6327 | 7.6327 | 0.0 | 88.79 Neigh | 0.057383 | 0.057383 | 0.057383 | 0.0 | 0.67 Comm | 0.22601 | 0.22601 | 0.22601 | 0.0 | 2.63 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.022309 | 0.022309 | 0.022309 | 0.0 | 0.26 Other | | 0.6573 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 771824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771824 -222.19038 -222.19038 -35.259515 67.064117 -59.887268 -112.95539 -222.19038 0 771900 -222.19075 -222.19075 -0.74626124 1.6353674 -6.235323 2.3611719 -222.19075 0 772000 -222.19076 -222.19076 -1.4090838 -1.8412814 -0.84926335 -1.5367068 -222.19076 0 772100 -222.19076 -222.19076 0.99625339 0.85688348 1.2622426 0.86963404 -222.19076 0 772200 -222.19076 -222.19076 0.16612823 0.14718265 0.17823067 0.17297136 -222.19076 0 772300 -222.19076 -222.19076 -0.016500593 0.073835348 -0.024302039 -0.099035088 -222.19076 0 772400 -222.19076 -222.19076 -0.051842553 -0.0078381885 -0.024090571 -0.1235989 -222.19076 0 772425 -222.19076 -222.19076 0.0032558157 0.003060953 0.015104365 -0.0083978706 -222.19076 0 Loop time of 6.4142 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.190380515 -222.1907626 -222.1907626 Force two-norm initial, final = 0.324119 4.51097e-05 Force max component initial, final = 0.2493 3.33356e-05 Final line search alpha, max atom move = 1 3.33356e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6261 | 5.6261 | 5.6261 | 0.0 | 87.71 Neigh | 0.44585 | 0.44585 | 0.44585 | 0.0 | 6.95 Comm | 0.090142 | 0.090142 | 0.090142 | 0.0 | 1.41 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.02 Other | | 0.2505 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 772425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772425 -222.22843 -222.22843 -38.355717 110.76628 -75.686244 -150.14719 -222.22843 0 772500 -222.22911 -222.22911 -4.1029905 -4.6649649 -1.9436659 -5.7003406 -222.22911 0 772600 -222.22912 -222.22912 0.31911707 0.26907833 0.25540674 0.43286615 -222.22912 0 772700 -222.22913 -222.22913 0.61353185 0.80127537 -0.059596648 1.0989168 -222.22913 0 772800 -222.22913 -222.22913 0.0009682429 0.0035250166 0.0012786381 -0.001898926 -222.22913 0 772900 -222.22913 -222.22913 5.2674236e-05 0.0002271311 7.8755263e-05 -0.00014786366 -222.22913 0 773000 -222.22913 -222.22913 2.2376723e-06 4.550977e-05 -4.7537492e-05 8.7407395e-06 -222.22913 0 773004 -222.22913 -222.22913 1.5798851e-07 2.5283057e-05 -2.9361713e-05 4.5526214e-06 -222.22913 0 Loop time of 6.01682 on 1 procs for 579 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.228431531 -222.229125197 -222.229125197 Force two-norm initial, final = 0.451399 8.73209e-08 Force max component initial, final = 0.331353 6.4797e-08 Final line search alpha, max atom move = 1 6.4797e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1511 | 5.1511 | 5.1511 | 0.0 | 85.61 Neigh | 0.25261 | 0.25261 | 0.25261 | 0.0 | 4.20 Comm | 0.16464 | 0.16464 | 0.16464 | 0.0 | 2.74 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.02 Other | | 0.447 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773004 -222.27335 -222.27335 -44.623722 140.12083 -97.066339 -176.92566 -222.27335 0 773100 -222.27432 -222.27432 0.48853995 3.6086804 -0.088865407 -2.0541952 -222.27432 0 773200 -222.27434 -222.27434 -0.2893247 -0.072553341 -0.63374005 -0.16168071 -222.27434 0 773300 -222.27434 -222.27434 0.035482278 0.17602426 -0.20232168 0.13274425 -222.27434 0 773400 -222.27434 -222.27434 -0.0030816238 0.0034764796 0.010159938 -0.022881289 -222.27434 0 773433 -222.27434 -222.27434 -0.00069294069 0.010900241 0.00048347316 -0.013462536 -222.27434 0 Loop time of 4.59704 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.273348604 -222.274336463 -222.274336463 Force two-norm initial, final = 0.550251 3.84177e-05 Force max component initial, final = 0.390409 2.97093e-05 Final line search alpha, max atom move = 1 2.97093e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8707 | 3.8707 | 3.8707 | 0.0 | 84.20 Neigh | 0.31667 | 0.31667 | 0.31667 | 0.0 | 6.89 Comm | 0.10246 | 0.10246 | 0.10246 | 0.0 | 2.23 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.02 Other | | 0.3062 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773433 -222.32095 -222.32095 -25.940918 188.10577 -102.55693 -163.37159 -222.32095 0 773500 -222.32193 -222.32193 3.1431447 2.5954522 5.6038293 1.2301526 -222.32193 0 773600 -222.32195 -222.32195 -1.370161 0.037540845 -1.1422196 -3.0058043 -222.32195 0 773700 -222.32195 -222.32195 1.0689912 1.5098596 0.67930637 1.0178075 -222.32195 0 773800 -222.32195 -222.32195 -0.92160124 -1.0610971 -1.611409 -0.09229762 -222.32195 0 773900 -222.32195 -222.32195 -0.48232522 -0.77619245 -0.60205218 -0.068731047 -222.32195 0 773933 -222.32195 -222.32195 0.015320117 0.012501785 0.0099941337 0.023464434 -222.32195 0 Loop time of 5.45931 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 = -222.320946851 -222.321952169 -222.321952169 Force two-norm initial, final = 0.602167 7.59738e-05 Force max component initial, final = 0.41503 5.17776e-05 Final line search alpha, max atom move = 1 5.17776e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.444 | 4.444 | 4.444 | 0.0 | 81.40 Neigh | 0.38393 | 0.38393 | 0.38393 | 0.0 | 7.03 Comm | 0.21749 | 0.21749 | 0.21749 | 0.0 | 3.98 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.02 Other | | 0.4126 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773933 -222.36631 -222.36631 -37.249874 191.53951 -145.96831 -157.32083 -222.36631 0 774000 -222.36736 -222.36736 3.4537876 0.60141316 6.2893936 3.4705562 -222.36736 0 774100 -222.3674 -222.3674 -0.60843416 -1.1474867 -1.5084324 0.83061662 -222.3674 0 774200 -222.3674 -222.3674 0.66693831 0.16633234 0.84925935 0.98522324 -222.3674 0 774300 -222.3674 -222.3674 0.68417667 1.4472226 0.41271899 0.19258843 -222.3674 0 774400 -222.3674 -222.3674 -0.017854927 -0.027330186 -0.073839844 0.047605249 -222.3674 0 774500 -222.3674 -222.3674 0.0011737846 0.011657803 0.017597271 -0.02573372 -222.3674 0 774600 -222.3674 -222.3674 0.00099383617 -0.0015948569 9.0509178e-05 0.0044858562 -222.3674 0 774700 -222.3674 -222.3674 1.9730029e-05 5.4710465e-05 4.8075043e-05 -4.3595422e-05 -222.3674 0 774800 -222.3674 -222.3674 1.6987523e-09 -1.1340871e-08 7.4682239e-09 8.9689039e-09 -222.3674 0 774801 -222.3674 -222.3674 1.063247e-09 1.3457775e-09 2.3629577e-09 -5.1899433e-10 -222.3674 0 Loop time of 8.97762 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 = -222.366314911 -222.367397611 -222.367397611 Force two-norm initial, final = 0.641397 8.36017e-12 Force max component initial, final = 0.422576 5.21375e-12 Final line search alpha, max atom move = 1 5.21375e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7614 | 7.7614 | 7.7614 | 0.0 | 86.45 Neigh | 0.39992 | 0.39992 | 0.39992 | 0.0 | 4.45 Comm | 0.15666 | 0.15666 | 0.15666 | 0.0 | 1.74 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.0018229 | 0.0018229 | 0.0018229 | 0.0 | 0.02 Other | | 0.6575 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 103 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774801 -222.40348 -222.40348 -42.768374 186.32779 -172.78363 -141.84928 -222.40348 0 774900 -222.40423 -222.40423 1.4325686 4.8620322 3.2087815 -3.7731078 -222.40423 0 775000 -222.40424 -222.40424 -0.76642349 -1.9980428 -0.017805866 -0.28342181 -222.40424 0 775100 -222.40424 -222.40424 0.12583309 0.060555717 0.20813276 0.10881079 -222.40424 0 775200 -222.40424 -222.40424 -0.031263698 -0.044971441 -0.017064923 -0.03175473 -222.40424 0 775238 -222.40424 -222.40424 -0.0053220171 -0.0018652123 -0.0051939111 -0.0089069278 -222.40424 0 Loop time of 4.56336 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 = -222.403484136 -222.404242605 -222.404242605 Force two-norm initial, final = 0.646502 2.3299e-05 Force max component initial, final = 0.411018 1.96488e-05 Final line search alpha, max atom move = 1 1.96488e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9344 | 3.9344 | 3.9344 | 0.0 | 86.22 Neigh | 0.28959 | 0.28959 | 0.28959 | 0.0 | 6.35 Comm | 0.12136 | 0.12136 | 0.12136 | 0.0 | 2.66 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.02 Other | | 0.2169 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 775238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775238 -222.42296 -222.42296 -18.30049 172.7286 -154.68471 -72.945353 -222.42296 0 775300 -222.42329 -222.42329 0.21220875 2.5847145 -0.21674457 -1.7313437 -222.42329 0 775400 -222.4233 -222.4233 0.28869508 -2.6462951 1.2097409 2.3026395 -222.4233 0 775500 -222.42331 -222.42331 -0.043469604 0.16455876 0.030581759 -0.32554933 -222.42331 0 775600 -222.42331 -222.42331 0.11399146 0.26056318 0.078062074 0.0033491144 -222.42331 0 775700 -222.42331 -222.42331 0.030993672 0.052311386 0.12609264 -0.08542301 -222.42331 0 775800 -222.42331 -222.42331 -0.0074743384 -0.014995973 -0.016218252 0.0087912104 -222.42331 0 775900 -222.42331 -222.42331 -0.0032166611 -0.0069260449 0.0050780064 -0.0078019448 -222.42331 0 776000 -222.42331 -222.42331 -4.2319486e-07 2.8681615e-06 -3.4903015e-06 -6.4744456e-07 -222.42331 0 776100 -222.42331 -222.42331 -1.2603957e-06 -7.4439278e-07 -1.0041943e-06 -2.0326001e-06 -222.42331 0 776121 -222.42331 -222.42331 -1.2847457e-06 -6.5025707e-07 -1.3818415e-06 -1.8221385e-06 -222.42331 0 Loop time of 8.88922 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.422963776 -222.423306857 -222.423306857 Force two-norm initial, final = 0.537891 5.34944e-09 Force max component initial, final = 0.380979 4.01918e-09 Final line search alpha, max atom move = 1 4.01918e-09 Iterations, force evaluations = 883 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9239 | 7.9239 | 7.9239 | 0.0 | 89.14 Neigh | 0.20317 | 0.20317 | 0.20317 | 0.0 | 2.29 Comm | 0.1866 | 0.1866 | 0.1866 | 0.0 | 2.10 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0018103 | 0.0018103 | 0.0018103 | 0.0 | 0.02 Other | | 0.5734 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 44 Dangerous builds = 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 : 776121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776121 -222.41762 -222.41762 6.0555969 136.93897 -138.7616 19.989417 -222.41762 0 776200 -222.41771 -222.41771 -0.14760148 -0.47335319 -0.066682128 0.097230877 -222.41771 0 776300 -222.41771 -222.41771 -0.50367563 -0.40947099 -0.46320813 -0.63834776 -222.41771 0 776400 -222.41771 -222.41771 0.20700586 0.4557571 0.11277269 0.052487791 -222.41771 0 776500 -222.41771 -222.41771 -0.0029620753 0.01817036 -0.018462182 -0.0085944044 -222.41771 0 776600 -222.41771 -222.41771 0.0012472245 0.0015308296 0.0048150001 -0.0026041561 -222.41771 0 776678 -222.41771 -222.41771 0.00045749956 0.00062149776 0.00034730908 0.00040369182 -222.41771 0 Loop time of 5.57085 on 1 procs for 557 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.417616094 -222.417711355 -222.417711355 Force two-norm initial, final = 0.432534 1.80595e-06 Force max component initial, final = 0.306046 1.37043e-06 Final line search alpha, max atom move = 1 1.37043e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9842 | 4.9842 | 4.9842 | 0.0 | 89.47 Neigh | 0.043015 | 0.043015 | 0.043015 | 0.0 | 0.77 Comm | 0.1643 | 0.1643 | 0.1643 | 0.0 | 2.95 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.02 Other | | 0.378 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 776678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776678 -222.38327 -222.38327 41.161516 133.30553 -143.55039 133.72941 -222.38327 0 776700 -222.38382 -222.38382 -35.440228 -29.451312 -54.199548 -22.669823 -222.38382 0 776800 -222.38391 -222.38391 0.28039732 0.51012903 1.4082189 -1.0771559 -222.38391 0 776900 -222.38391 -222.38391 -0.5542459 -1.1409806 -0.5294185 0.0076613464 -222.38391 0 777000 -222.38392 -222.38392 -0.15723811 -0.31006831 -0.51031037 0.34866435 -222.38392 0 777100 -222.38392 -222.38392 -0.0037988482 0.046020141 -0.14553666 0.088119976 -222.38392 0 777200 -222.38392 -222.38392 0.0071739012 0.0061028928 0.005502532 0.0099162788 -222.38392 0 777300 -222.38392 -222.38392 -0.004744258 -0.0030495092 -0.007357622 -0.0038256429 -222.38392 0 777400 -222.38392 -222.38392 -0.00037077222 -0.00013452328 -0.00048950762 -0.00048828574 -222.38392 0 777490 -222.38392 -222.38392 -1.1236574e-09 1.7269066e-09 5.8143847e-09 -1.0912263e-08 -222.38392 0 Loop time of 8.32826 on 1 procs for 812 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.383268907 -222.383915628 -222.383915628 Force two-norm initial, final = 0.528554 2.91845e-11 Force max component initial, final = 0.316612 2.40667e-11 Final line search alpha, max atom move = 1 2.40667e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3166 | 7.3166 | 7.3166 | 0.0 | 87.85 Neigh | 0.2429 | 0.2429 | 0.2429 | 0.0 | 2.92 Comm | 0.10822 | 0.10822 | 0.10822 | 0.0 | 1.30 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.022118 | 0.022118 | 0.022118 | 0.0 | 0.27 Other | | 0.6381 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777490 -222.32 -222.32 56.2377 64.332965 -127.21899 231.59912 -222.32 0 777500 -222.32142 -222.32142 -24.438593 -53.288281 -18.464877 -1.5626204 -222.32142 0 777600 -222.32178 -222.32178 1.9595286 5.0135976 -6.1439028 7.0088911 -222.32178 0 777700 -222.3218 -222.3218 -0.13785072 -0.35233396 -0.063015418 0.0017972038 -222.3218 0 777800 -222.3218 -222.3218 -0.08455874 0.065379531 -0.12968272 -0.18937304 -222.3218 0 777900 -222.3218 -222.3218 -0.00083855307 0.0029288394 -0.00019030468 -0.0052541939 -222.3218 0 778000 -222.3218 -222.3218 1.8180168e-05 0.0012839131 -0.00066043399 -0.00056893859 -222.3218 0 778100 -222.3218 -222.3218 -8.9419692e-05 -7.3477098e-05 -0.00011797734 -7.6804636e-05 -222.3218 0 778200 -222.3218 -222.3218 7.0211599e-09 -2.4048406e-07 3.1556701e-07 -5.4019467e-08 -222.3218 0 778292 -222.3218 -222.3218 -1.0076692e-09 -1.3192648e-09 -3.3716588e-09 1.6679161e-09 -222.3218 0 Loop time of 8.21108 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.319997761 -222.321796807 -222.321796807 Force two-norm initial, final = 0.614923 1.67164e-11 Force max component initial, final = 0.510861 7.43965e-12 Final line search alpha, max atom move = 1 7.43965e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.104 | 7.104 | 7.104 | 0.0 | 86.52 Neigh | 0.34005 | 0.34005 | 0.34005 | 0.0 | 4.14 Comm | 0.21381 | 0.21381 | 0.21381 | 0.0 | 2.60 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0016234 | 0.0016234 | 0.0016234 | 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: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 778292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778292 -222.2312 -222.2312 89.468861 15.549413 -108.76419 361.62136 -222.2312 0 778300 -222.23375 -222.23375 43.843987 168.21372 -28.8119 -7.8698621 -222.23375 0 778400 -222.23486 -222.23486 7.8513966 5.0823143 8.1620288 10.309847 -222.23486 0 778500 -222.23494 -222.23494 1.2071393 0.58587966 1.6881944 1.3473439 -222.23494 0 778600 -222.23495 -222.23495 -0.22666021 -0.33235959 -0.63521032 0.28758929 -222.23495 0 778700 -222.23495 -222.23495 0.00054987675 0.0076799993 0.0065231584 -0.012553527 -222.23495 0 778800 -222.23495 -222.23495 -0.13851943 -0.18085956 -0.057246549 -0.17745219 -222.23495 0 778850 -222.23495 -222.23495 0.00014799621 2.6482239e-05 -0.00016412678 0.00058163318 -222.23495 0 Loop time of 6.42149 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 = -222.231199575 -222.234948048 -222.234948048 Force two-norm initial, final = 0.856126 3.88946e-06 Force max component initial, final = 0.797774 1.28292e-06 Final line search alpha, max atom move = 1 1.28292e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9192 | 4.9192 | 4.9192 | 0.0 | 76.61 Neigh | 0.92531 | 0.92531 | 0.92531 | 0.0 | 14.41 Comm | 0.069738 | 0.069738 | 0.069738 | 0.0 | 1.09 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 0.02 Other | | 0.5058 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 227 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 : 778850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778850 -222.12275 -222.12275 111.8339 -29.636071 -87.925706 453.06347 -222.12275 0 778900 -222.12815 -222.12815 -32.622845 10.415831 -84.344811 -23.939554 -222.12815 0 779000 -222.12835 -222.12835 0.92568368 -1.2033856 2.3127767 1.6676599 -222.12835 0 779100 -222.12837 -222.12837 -0.062988276 -1.3150405 0.82042847 0.30564722 -222.12837 0 779200 -222.12838 -222.12838 0.17792728 0.41191844 -0.075367913 0.19723131 -222.12838 0 779300 -222.12838 -222.12838 -0.0040585163 -0.0041326532 -0.0007935191 -0.0072493767 -222.12838 0 779400 -222.12838 -222.12838 0.0071808392 0.0083396116 0.0041667434 0.0090361626 -222.12838 0 779500 -222.12838 -222.12838 -0.0002563834 7.3980851e-05 -6.3553055e-07 -0.00084249551 -222.12838 0 779600 -222.12838 -222.12838 -6.7957552e-05 -6.5489079e-05 -6.8726455e-05 -6.9657123e-05 -222.12838 0 779700 -222.12838 -222.12838 -4.7186588e-09 -2.2437561e-08 6.6600686e-08 -5.8319102e-08 -222.12838 0 779723 -222.12838 -222.12838 4.9304664e-09 -7.482959e-09 2.3774993e-08 -1.5006351e-09 -222.12838 0 Loop time of 9.13103 on 1 procs for 873 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.12274873 -222.128375409 -222.128375409 Force two-norm initial, final = 1.04836 5.67001e-11 Force max component initial, final = 0.999728 5.24805e-11 Final line search alpha, max atom move = 1 5.24805e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.606 | 7.606 | 7.606 | 0.0 | 83.30 Neigh | 0.46284 | 0.46284 | 0.46284 | 0.0 | 5.07 Comm | 0.41444 | 0.41444 | 0.41444 | 0.0 | 4.54 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.0018137 | 0.0018137 | 0.0018137 | 0.0 | 0.02 Other | | 0.6456 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 129 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 : 779723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779723 -222.00254 -222.00254 126.94545 -66.43834 -67.523957 514.79865 -222.00254 0 779800 -222.00944 -222.00944 -1.4602105 -7.1487603 1.6809641 1.0871646 -222.00944 0 779900 -222.00953 -222.00953 0.45639078 0.5896442 0.41438836 0.36513977 -222.00953 0 780000 -222.00953 -222.00953 0.23683481 -0.019348873 0.46620583 0.26364747 -222.00953 0 780100 -222.00953 -222.00953 0.049722958 0.079092037 0.18430655 -0.11422971 -222.00953 0 780200 -222.00953 -222.00953 -0.015392955 9.4850199e-05 0.10721511 -0.15348882 -222.00953 0 780300 -222.00953 -222.00953 0.00052595246 -0.0039080138 -0.0023729135 0.0078587847 -222.00953 0 780400 -222.00953 -222.00953 -0.00035946489 0.00089403584 0.00085514629 -0.0028275768 -222.00953 0 780500 -222.00953 -222.00953 -3.2812766e-10 -3.3051995e-08 3.1695545e-08 3.7206744e-10 -222.00953 0 780566 -222.00953 -222.00953 3.3199454e-09 -3.7901197e-09 7.3257339e-09 6.4242219e-09 -222.00953 0 Loop time of 8.88859 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.00254048 -222.009529759 -222.009529759 Force two-norm initial, final = 1.18632 3.34376e-11 Force max component initial, final = 1.13628 1.61753e-11 Final line search alpha, max atom move = 1 1.61753e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6576 | 7.6576 | 7.6576 | 0.0 | 86.15 Neigh | 0.396 | 0.396 | 0.396 | 0.0 | 4.46 Comm | 0.1583 | 0.1583 | 0.1583 | 0.0 | 1.78 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0017273 | 0.0017273 | 0.0017273 | 0.0 | 0.02 Other | | 0.6747 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 780566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780566 -221.87861 -221.87861 133.82501 -92.948456 -49.732961 544.15644 -221.87861 0 780600 -221.88567 -221.88567 -22.000547 -18.03325 -11.013826 -36.954563 -221.88567 0 780700 -221.88615 -221.88615 -1.3603327 2.4866618 -3.9428144 -2.6248454 -221.88615 0 780800 -221.88616 -221.88616 0.049965319 0.49847618 -0.067072193 -0.28150803 -221.88616 0 780900 -221.88616 -221.88616 0.18475509 -0.38598451 0.62791145 0.31233832 -221.88616 0 781000 -221.88616 -221.88616 -0.42978402 -0.53959485 0.010553042 -0.76031026 -221.88616 0 781071 -221.88616 -221.88616 -0.014245253 -0.017339866 -0.0077148792 -0.017681013 -221.88616 0 Loop time of 5.4366 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 = -221.878605359 -221.886158511 -221.886158511 Force two-norm initial, final = 1.25562 6.99239e-05 Force max component initial, final = 1.20149 3.90326e-05 Final line search alpha, max atom move = 1 3.90326e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4129 | 4.4129 | 4.4129 | 0.0 | 81.17 Neigh | 0.53146 | 0.53146 | 0.53146 | 0.0 | 9.78 Comm | 0.18763 | 0.18763 | 0.18763 | 0.0 | 3.45 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.021392 | 0.021392 | 0.021392 | 0.0 | 0.39 Other | | 0.283 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 781071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781071 -221.75749 -221.75749 133.33068 -108.39715 -35.181859 543.57105 -221.75749 0 781100 -221.76424 -221.76424 97.533057 90.399601 22.451734 179.74783 -221.76424 0 781200 -221.76482 -221.76482 1.8576561 4.7785372 0.40287545 0.39155562 -221.76482 0 781300 -221.76482 -221.76482 0.23620719 -0.032438303 0.044874038 0.69618585 -221.76482 0 781400 -221.76482 -221.76482 -0.25044034 -0.13562119 -0.13924396 -0.47645589 -221.76482 0 781500 -221.76482 -221.76482 0.01224609 0.016312925 0.066345127 -0.045919781 -221.76482 0 781600 -221.76482 -221.76482 0.00040504361 0.0011948674 -0.00097856755 0.00099883101 -221.76482 0 781700 -221.76482 -221.76482 1.105405e-06 -1.0663743e-06 5.5182145e-07 3.8307678e-06 -221.76482 0 781800 -221.76482 -221.76482 -1.9865055e-08 -3.126928e-08 -3.8813142e-09 -2.4444569e-08 -221.76482 0 781880 -221.76482 -221.76482 3.890808e-10 -1.1161535e-08 8.192478e-09 4.136299e-09 -221.76482 0 Loop time of 8.35629 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.757491049 -221.764822521 -221.764822521 Force two-norm initial, final = 1.25757 3.2086e-11 Force max component initial, final = 1.20064 2.4668e-11 Final line search alpha, max atom move = 1 2.4668e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3164 | 7.3164 | 7.3164 | 0.0 | 87.56 Neigh | 0.30257 | 0.30257 | 0.30257 | 0.0 | 3.62 Comm | 0.27211 | 0.27211 | 0.27211 | 0.0 | 3.26 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.022069 | 0.022069 | 0.022069 | 0.0 | 0.26 Other | | 0.4428 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 781880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781880 -221.74557 -221.74557 20.195998 0.943511 -23.943459 83.587942 -221.74557 0 781900 -221.74572 -221.74572 -3.0745078 -0.36935844 -7.5747974 -1.2793676 -221.74572 0 782000 -221.74575 -221.74575 -0.15502847 -1.6760302 0.60135076 0.60959407 -221.74575 0 782100 -221.74575 -221.74575 -0.11695017 -0.25330993 -0.21655337 0.11901278 -221.74575 0 782200 -221.74575 -221.74575 -0.038954291 -0.20396042 0.052549458 0.03454809 -221.74575 0 782300 -221.74575 -221.74575 0.00083644882 -0.0031169158 0.003523367 0.0021028952 -221.74575 0 782400 -221.74575 -221.74575 1.5233074e-06 -9.8471165e-06 9.9885674e-06 4.4284714e-06 -221.74575 0 782500 -221.74575 -221.74575 6.833405e-09 1.1685798e-08 4.3441657e-09 4.4702511e-09 -221.74575 0 782600 -221.74575 -221.74575 4.0444638e-10 5.5165747e-10 -3.403538e-10 1.0020355e-09 -221.74575 0 782615 -221.74575 -221.74575 9.6423449e-09 6.1800782e-09 1.2244961e-08 1.0501995e-08 -221.74575 0 Loop time of 7.41413 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.745569531 -221.745748347 -221.745748347 Force two-norm initial, final = 0.196638 3.90565e-11 Force max component initial, final = 0.1847 2.70594e-11 Final line search alpha, max atom move = 1 2.70594e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5267 | 6.5267 | 6.5267 | 0.0 | 88.03 Neigh | 0.2217 | 0.2217 | 0.2217 | 0.0 | 2.99 Comm | 0.11131 | 0.11131 | 0.11131 | 0.0 | 1.50 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.034008 | 0.034008 | 0.034008 | 0.0 | 0.46 Other | | 0.5201 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 48 Dangerous builds = 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 : 782615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782615 -221.62332 -221.62332 128.95593 -112.13177 -27.736855 526.73642 -221.62332 0 782700 -221.62985 -221.62985 10.450042 14.843267 2.0090782 14.497782 -221.62985 0 782800 -221.63001 -221.63001 3.4042242 5.0997102 -0.40058311 5.5135456 -221.63001 0 782900 -221.63002 -221.63002 -0.51863606 -1.120377 -0.89936393 0.46383273 -221.63002 0 783000 -221.63002 -221.63002 -0.030712908 -0.026888922 1.140258 -1.2055078 -221.63002 0 783100 -221.63002 -221.63002 0.14743129 0.073056723 0.1913074 0.17792975 -221.63002 0 783200 -221.63002 -221.63002 -0.025255664 -0.16417167 -0.11785935 0.20626403 -221.63002 0 783300 -221.63002 -221.63002 -0.054926289 -0.15267822 0.097214397 -0.10931504 -221.63002 0 783400 -221.63002 -221.63002 -0.011941529 -0.019942814 0.00029396415 -0.016175737 -221.63002 0 783500 -221.63002 -221.63002 -0.006094236 0.0099934519 -0.001318436 -0.026957724 -221.63002 0 783600 -221.63002 -221.63002 -0.011864597 0.028808527 -0.031717009 -0.032685309 -221.63002 0 783700 -221.63002 -221.63002 0.00082522698 -0.023776182 0.034218809 -0.0079669464 -221.63002 0 783800 -221.63002 -221.63002 -0.00010097789 -0.0011511433 9.0439597e-05 0.00075777006 -221.63002 0 783900 -221.63002 -221.63002 -6.5739632e-07 -7.2083396e-07 8.4411445e-08 -1.3357664e-06 -221.63002 0 784000 -221.63002 -221.63002 -2.2530278e-10 6.0791041e-10 1.5892408e-08 -1.7176227e-08 -221.63002 0 784082 -221.63002 -221.63002 5.4694867e-10 -2.9040779e-10 1.3143374e-09 6.1691636e-10 -221.63002 0 Loop time of 14.9406 on 1 procs for 1467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.623316092 -221.63001696 -221.63001696 Force two-norm initial, final = 1.22057 4.5652e-12 Force max component initial, final = 1.16398 2.90534e-12 Final line search alpha, max atom move = 1 2.90534e-12 Iterations, force evaluations = 1467 2934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.872 | 12.872 | 12.872 | 0.0 | 86.16 Neigh | 0.59532 | 0.59532 | 0.59532 | 0.0 | 3.98 Comm | 0.25659 | 0.25659 | 0.25659 | 0.0 | 1.72 Output | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.00 Modify | 0.002955 | 0.002955 | 0.002955 | 0.0 | 0.02 Other | | 1.213 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 784082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784082 -221.52049 -221.52049 103.12788 -138.51515 -25.362306 473.26109 -221.52049 0 784100 -221.52508 -221.52508 -69.579135 -153.98724 -56.096938 1.3467737 -221.52508 0 784200 -221.52581 -221.52581 0.97032481 3.5251712 3.1698361 -3.7840329 -221.52581 0 784300 -221.52582 -221.52582 -0.087547896 1.5569334 -0.47577138 -1.3438057 -221.52582 0 784400 -221.52582 -221.52582 1.8423572 3.1385508 1.8293773 0.55914338 -221.52582 0 784500 -221.52582 -221.52582 -0.40416241 0.031496826 -0.77544804 -0.468536 -221.52582 0 784600 -221.52582 -221.52582 -0.00012727819 -0.0027933476 0.00047483903 0.001936674 -221.52582 0 784700 -221.52582 -221.52582 -0.0026779003 -0.0045881728 0.00012310554 -0.0035686337 -221.52582 0 784713 -221.52582 -221.52582 0.0001498188 0.0017320478 0.00031965673 -0.0016022481 -221.52582 0 Loop time of 6.72616 on 1 procs for 631 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.520487595 -221.525819182 -221.525819182 Force two-norm initial, final = 1.11642 5.56176e-06 Force max component initial, final = 1.04621 3.83093e-06 Final line search alpha, max atom move = 1 3.83093e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6071 | 5.6071 | 5.6071 | 0.0 | 83.36 Neigh | 0.44817 | 0.44817 | 0.44817 | 0.0 | 6.66 Comm | 0.12363 | 0.12363 | 0.12363 | 0.0 | 1.84 Output | 0.016559 | 0.016559 | 0.016559 | 0.0 | 0.25 Modify | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 0.02 Other | | 0.5294 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 122 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 : 784713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784713 -221.43164 -221.43164 101.62195 -101.59566 -12.58762 419.04914 -221.43164 0 784800 -221.43573 -221.43573 7.4048854 11.33529 2.3421197 8.5372459 -221.43573 0 784900 -221.43576 -221.43576 -0.30648808 -1.5403019 0.37146842 0.24936922 -221.43576 0 785000 -221.43576 -221.43576 -0.13735271 0.13516035 -0.44499792 -0.10222056 -221.43576 0 785100 -221.43576 -221.43576 -5.7169501e-05 0.0012488397 2.4043263e-05 -0.0014443914 -221.43576 0 785200 -221.43576 -221.43576 -6.4088384e-07 2.0852859e-06 -3.7108255e-06 -2.9711194e-07 -221.43576 0 785262 -221.43576 -221.43576 -7.0862113e-07 -3.2453203e-06 -2.7130872e-06 3.832544e-06 -221.43576 0 Loop time of 5.74863 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.431636719 -221.435759007 -221.435759007 Force two-norm initial, final = 0.975731 1.26888e-08 Force max component initial, final = 0.926671 8.47461e-09 Final line search alpha, max atom move = 1 8.47461e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0293 | 5.0293 | 5.0293 | 0.0 | 87.49 Neigh | 0.212 | 0.212 | 0.212 | 0.0 | 3.69 Comm | 0.12238 | 0.12238 | 0.12238 | 0.0 | 2.13 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.021465 | 0.021465 | 0.021465 | 0.0 | 0.37 Other | | 0.3633 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 83 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785262 -221.3579 -221.3579 78.125272 -100.26804 -12.030706 346.67457 -221.3579 0 785300 -221.36053 -221.36053 -0.88280061 8.3568877 -2.4520915 -8.553198 -221.36053 0 785400 -221.36071 -221.36071 0.060122263 1.052825 -1.2384971 0.36603881 -221.36071 0 785500 -221.36071 -221.36071 0.24803883 0.14354649 0.15559267 0.44497732 -221.36071 0 785600 -221.36071 -221.36071 0.17146325 0.36760562 0.016963947 0.12982019 -221.36071 0 785700 -221.36071 -221.36071 -0.010829188 -0.042301629 -0.0008721271 0.010686193 -221.36071 0 785800 -221.36071 -221.36071 -0.0043789953 0.015572015 0.0025518454 -0.031260846 -221.36071 0 785846 -221.36071 -221.36071 -0.0022662853 -0.00075422853 -0.005108161 -0.00093646638 -221.36071 0 Loop time of 6.06523 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 = -221.357904072 -221.360710086 -221.360710086 Force two-norm initial, final = 0.816211 1.31683e-05 Force max component initial, final = 0.766872 1.1302e-05 Final line search alpha, max atom move = 1 1.1302e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1495 | 5.1495 | 5.1495 | 0.0 | 84.90 Neigh | 0.37463 | 0.37463 | 0.37463 | 0.0 | 6.18 Comm | 0.15241 | 0.15241 | 0.15241 | 0.0 | 2.51 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.02 Other | | 0.3873 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785846 -221.30084 -221.30084 45.277927 -95.809942 -15.94197 247.58569 -221.30084 0 785900 -221.30234 -221.30234 3.8647144 2.5712981 5.6286021 3.3942429 -221.30234 0 786000 -221.3024 -221.3024 0.25512517 0.31503526 0.34634095 0.10399932 -221.3024 0 786100 -221.3024 -221.3024 -0.011370464 0.027731968 -0.61234077 0.55049741 -221.3024 0 786200 -221.3024 -221.3024 -0.1442975 -0.12631351 -0.12298686 -0.18359212 -221.3024 0 786300 -221.3024 -221.3024 -0.044201832 -0.034360796 -0.081316428 -0.016928271 -221.3024 0 786400 -221.3024 -221.3024 -1.3818747e-05 0.0010927109 0.00094664844 -0.0020808156 -221.3024 0 786500 -221.3024 -221.3024 -1.2594468e-05 4.1606499e-05 -7.2758798e-05 -6.6311055e-06 -221.3024 0 786600 -221.3024 -221.3024 1.9223163e-07 1.5528285e-07 1.4126583e-07 2.8014621e-07 -221.3024 0 786700 -221.3024 -221.3024 5.3535131e-10 1.3705848e-09 -1.0225021e-09 1.2579712e-09 -221.3024 0 786739 -221.3024 -221.3024 4.1600077e-10 4.7322509e-10 8.4469122e-11 6.9030811e-10 -221.3024 0 Loop time of 9.13945 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.300835869 -221.302403208 -221.302403208 Force two-norm initial, final = 0.602059 2.22446e-12 Force max component initial, final = 0.547821 1.52731e-12 Final line search alpha, max atom move = 1 1.52731e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7892 | 7.7892 | 7.7892 | 0.0 | 85.23 Neigh | 0.37714 | 0.37714 | 0.37714 | 0.0 | 4.13 Comm | 0.33071 | 0.33071 | 0.33071 | 0.0 | 3.62 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.042592 | 0.042592 | 0.042592 | 0.0 | 0.47 Other | | 0.5995 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 786739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786739 -221.26015 -221.26015 33.081399 -62.98105 -9.5568706 171.78212 -221.26015 0 786800 -221.26089 -221.26089 12.759419 14.027873 10.462962 13.787421 -221.26089 0 786900 -221.26092 -221.26092 1.0568982 0.26357815 2.9549917 -0.047875294 -221.26092 0 787000 -221.26092 -221.26092 -0.1186647 -0.080314866 -0.14977415 -0.12590507 -221.26092 0 787100 -221.26092 -221.26092 0.031462699 0.043454347 -0.010790222 0.061723973 -221.26092 0 787200 -221.26092 -221.26092 0.0038228357 0.0046943655 0.0032934312 0.0034807105 -221.26092 0 787244 -221.26092 -221.26092 7.3136353e-05 0.00056313264 0.00042987575 -0.00077359934 -221.26092 0 Loop time of 5.48853 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.260148503 -221.26091917 -221.26091917 Force two-norm initial, final = 0.415334 2.40616e-06 Force max component initial, final = 0.380158 1.71193e-06 Final line search alpha, max atom move = 1 1.71193e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5324 | 4.5324 | 4.5324 | 0.0 | 82.58 Neigh | 0.44567 | 0.44567 | 0.44567 | 0.0 | 8.12 Comm | 0.16356 | 0.16356 | 0.16356 | 0.0 | 2.98 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.021306 | 0.021306 | 0.021306 | 0.0 | 0.39 Other | | 0.3254 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 787244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787244 -221.23607 -221.23607 27.726631 -29.770929 -1.4027237 114.35355 -221.23607 0 787300 -221.23638 -221.23638 1.143125 -4.8722062 1.7917323 6.5098488 -221.23638 0 787400 -221.23638 -221.23638 -1.4438088 -3.264567 0.67004263 -1.7369021 -221.23638 0 787500 -221.23638 -221.23638 -0.1986237 0.14450904 -0.44720972 -0.29317042 -221.23638 0 787600 -221.23638 -221.23638 -0.0041135492 -0.041566515 -0.006045352 0.03527122 -221.23638 0 787700 -221.23638 -221.23638 -0.046596973 -0.08270479 -0.089066362 0.031980234 -221.23638 0 787800 -221.23638 -221.23638 -0.0068233941 0.00097529149 -0.01618454 -0.0052609333 -221.23638 0 787894 -221.23638 -221.23638 -0.0048676631 -0.017715575 0.0047994361 -0.0016868508 -221.23638 0 Loop time of 6.55879 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.236069336 -221.236381555 -221.236381555 Force two-norm initial, final = 0.267254 4.19961e-05 Force max component initial, final = 0.253098 3.92147e-05 Final line search alpha, max atom move = 1 3.92147e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7366 | 5.7366 | 5.7366 | 0.0 | 87.46 Neigh | 0.16359 | 0.16359 | 0.16359 | 0.0 | 2.49 Comm | 0.1197 | 0.1197 | 0.1197 | 0.0 | 1.83 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0013363 | 0.0013363 | 0.0013363 | 0.0 | 0.02 Other | | 0.5373 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 787894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787894 -221.22895 -221.22895 22.142023 7.5726862 2.5833193 56.270063 -221.22895 0 787900 -221.22898 -221.22898 -1.794123 -2.6902546 1.8805738 -4.5726881 -221.22898 0 788000 -221.229 -221.229 -0.28455451 0.32880878 -0.10192239 -1.0805499 -221.229 0 788100 -221.229 -221.229 0.50465955 0.37489011 0.86356181 0.27552672 -221.229 0 788200 -221.229 -221.229 0.045138876 0.082504258 0.065274357 -0.012361987 -221.229 0 788300 -221.229 -221.229 0.0024719789 0.0040665294 0.0039357927 -0.00058638552 -221.229 0 788400 -221.229 -221.229 6.4381175e-07 8.9033184e-07 5.4525779e-08 9.8657763e-07 -221.229 0 788500 -221.229 -221.229 9.0239858e-09 7.0992239e-08 -4.7976421e-08 4.0561399e-09 -221.229 0 788600 -221.229 -221.229 -1.5703146e-09 -7.6787142e-10 -1.8617742e-09 -2.0812982e-09 -221.229 0 788623 -221.229 -221.229 -3.0768721e-09 -5.0684622e-09 -4.8724667e-09 7.1031271e-10 -221.229 0 Loop time of 7.3557 on 1 procs for 729 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.228945061 -221.22899934 -221.22899934 Force two-norm initial, final = 0.127414 1.56824e-11 Force max component initial, final = 0.124554 1.12196e-11 Final line search alpha, max atom move = 1 1.12196e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4581 | 6.4581 | 6.4581 | 0.0 | 87.80 Neigh | 0.16439 | 0.16439 | 0.16439 | 0.0 | 2.23 Comm | 0.10622 | 0.10622 | 0.10622 | 0.0 | 1.44 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0015135 | 0.0015135 | 0.0015135 | 0.0 | 0.02 Other | | 0.6252 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 788623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788623 -221.23957 -221.23957 1.9000975 35.763568 -3.8132195 -26.250056 -221.23957 0 788700 -221.23964 -221.23964 1.0522754 4.4518384 1.9900854 -3.2850978 -221.23964 0 788800 -221.23964 -221.23964 -0.061028176 -1.4365049 1.5337168 -0.28029639 -221.23964 0 788900 -221.23964 -221.23964 0.39804563 -1.234224 0.83046148 1.5978994 -221.23964 0 789000 -221.23964 -221.23964 0.53065421 -0.36157866 1.19222 0.76132125 -221.23964 0 789100 -221.23964 -221.23964 0.035821214 -0.02056545 0.12800467 2.4422779e-05 -221.23964 0 789200 -221.23964 -221.23964 0.0028871742 -0.030697231 0.036057334 0.0033014194 -221.23964 0 789300 -221.23964 -221.23964 0.010438881 -0.0092425432 0.0038529307 0.036706255 -221.23964 0 789400 -221.23964 -221.23964 -0.0017118547 -0.0017806275 -0.00083976774 -0.0025151689 -221.23964 0 789500 -221.23964 -221.23964 9.5551029e-07 8.5381909e-07 1.7678554e-06 2.4485635e-07 -221.23964 0 789600 -221.23964 -221.23964 -1.4444873e-08 -3.7043359e-08 -1.388247e-09 -4.9030125e-09 -221.23964 0 789606 -221.23964 -221.23964 -8.9285872e-09 -1.1754842e-09 -1.9989498e-08 -5.6207795e-09 -221.23964 0 Loop time of 9.88349 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.239572945 -221.239641905 -221.239641905 Force two-norm initial, final = 0.101682 6.66577e-11 Force max component initial, final = 0.0791678 4.42505e-11 Final line search alpha, max atom move = 1 4.42505e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7243 | 8.7243 | 8.7243 | 0.0 | 88.27 Neigh | 0.23016 | 0.23016 | 0.23016 | 0.0 | 2.33 Comm | 0.29978 | 0.29978 | 0.29978 | 0.0 | 3.03 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.018364 | 0.018364 | 0.018364 | 0.0 | 0.19 Other | | 0.6105 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 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 : 789606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789606 -221.26793 -221.26793 -31.753942 40.175056 -5.3740398 -130.06284 -221.26793 0 789700 -221.26835 -221.26835 -0.045874305 0.252755 1.9740144 -2.3643924 -221.26835 0 789800 -221.26835 -221.26835 -0.90128962 -0.34323397 -1.9744619 -0.38617299 -221.26835 0 789900 -221.26835 -221.26835 0.27944838 -0.26558282 0.54967252 0.55425545 -221.26835 0 790000 -221.26835 -221.26835 -0.0028432908 -0.024950153 0.0085252412 0.0078950389 -221.26835 0 790100 -221.26835 -221.26835 -0.0019100794 0.00036696287 -0.0049815642 -0.0011156369 -221.26835 0 790200 -221.26835 -221.26835 1.7515514e-05 -2.1577658e-05 5.55365e-05 1.8587698e-05 -221.26835 0 790300 -221.26835 -221.26835 -2.534908e-08 -1.7274705e-07 -2.0134232e-07 2.9804213e-07 -221.26835 0 790396 -221.26835 -221.26835 -2.3682118e-09 -3.2186407e-09 -2.0306187e-09 -1.855376e-09 -221.26835 0 Loop time of 8.02044 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.267934816 -221.268348883 -221.268348883 Force two-norm initial, final = 0.307812 1.44306e-11 Force max component initial, final = 0.287911 7.12376e-12 Final line search alpha, max atom move = 1 7.12376e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8478 | 6.8478 | 6.8478 | 0.0 | 85.38 Neigh | 0.2989 | 0.2989 | 0.2989 | 0.0 | 3.73 Comm | 0.25643 | 0.25643 | 0.25643 | 0.0 | 3.20 Output | 0.020643 | 0.020643 | 0.020643 | 0.0 | 0.26 Modify | 0.021856 | 0.021856 | 0.021856 | 0.0 | 0.27 Other | | 0.5748 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 790396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790396 -221.31318 -221.31318 -50.105303 52.205516 3.5359993 -206.05743 -221.31318 0 790400 -221.31376 -221.31376 60.515276 71.662069 196.09785 -86.214089 -221.31376 0 790500 -221.31421 -221.31421 0.74988118 0.83447185 -0.054017 1.4691887 -221.31421 0 790600 -221.31422 -221.31422 -0.34951186 -0.73661751 -0.0063352493 -0.30558283 -221.31422 0 790700 -221.31422 -221.31422 -0.15868166 -0.10217056 -0.69071226 0.31683783 -221.31422 0 790800 -221.31422 -221.31422 0.0064637529 0.0093659515 0.0012837597 0.0087415477 -221.31422 0 790900 -221.31422 -221.31422 0.0041316007 0.0046143407 0.0079430381 -0.00016257685 -221.31422 0 790993 -221.31422 -221.31422 -0.001321709 -0.0036542367 -0.0019842035 0.0016733132 -221.31422 0 Loop time of 6.16066 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.31318062 -221.314216349 -221.314216349 Force two-norm initial, final = 0.480554 1.0371e-05 Force max component initial, final = 0.456085 8.08636e-06 Final line search alpha, max atom move = 1 8.08636e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3357 | 5.3357 | 5.3357 | 0.0 | 86.61 Neigh | 0.25851 | 0.25851 | 0.25851 | 0.0 | 4.20 Comm | 0.20484 | 0.20484 | 0.20484 | 0.0 | 3.33 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 0.02 Other | | 0.3602 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 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 : 790993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790993 -221.37446 -221.37446 -53.153904 95.784968 14.448284 -269.69496 -221.37446 0 791000 -221.37571 -221.37571 22.010648 23.024132 4.3245424 38.68327 -221.37571 0 791100 -221.37627 -221.37627 -1.4374648 1.7396107 -24.457695 18.40569 -221.37627 0 791200 -221.37631 -221.37631 -0.31498552 -0.16174265 0.63126217 -1.4144761 -221.37631 0 791300 -221.37631 -221.37631 -1.6077867 -0.54358886 -2.6616855 -1.6180856 -221.37631 0 791400 -221.37631 -221.37631 -0.0078698902 -0.0076391888 -0.031791609 0.015821127 -221.37631 0 791500 -221.37631 -221.37631 0.0024608057 0.0016547906 -0.0026113426 0.008338969 -221.37631 0 791600 -221.37631 -221.37631 -0.0063542838 -0.003839384 -0.0070545647 -0.0081689028 -221.37631 0 791700 -221.37631 -221.37631 -0.0030491906 0.0036852842 -0.012130663 -0.00070219325 -221.37631 0 791800 -221.37631 -221.37631 1.8554012e-05 -0.00032835064 9.4944438e-05 0.00028906824 -221.37631 0 791900 -221.37631 -221.37631 8.745713e-07 1.0206671e-06 6.5801389e-07 9.4503286e-07 -221.37631 0 792000 -221.37631 -221.37631 -1.4696447e-08 -1.9632811e-08 -7.0062531e-09 -1.7450277e-08 -221.37631 0 792056 -221.37631 -221.37631 -3.1325079e-09 -3.744141e-09 -2.1035147e-09 -3.5498681e-09 -221.37631 0 Loop time of 11.2487 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 = -221.374464555 -221.376313381 -221.376313381 Force two-norm initial, final = 0.647135 1.55418e-11 Force max component initial, final = 0.596836 8.28318e-12 Final line search alpha, max atom move = 1 8.28318e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4803 | 9.4803 | 9.4803 | 0.0 | 84.28 Neigh | 0.80002 | 0.80002 | 0.80002 | 0.0 | 7.11 Comm | 0.23281 | 0.23281 | 0.23281 | 0.0 | 2.07 Output | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.18 Modify | 0.02248 | 0.02248 | 0.02248 | 0.0 | 0.20 Other | | 0.6924 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 202 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 : 792056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792056 -221.45163 -221.45163 -76.16376 96.498501 12.967045 -337.95682 -221.45163 0 792100 -221.45443 -221.45443 -7.7324831 -7.4126416 9.3088471 -25.093655 -221.45443 0 792200 -221.45469 -221.45469 0.50224473 0.94352523 -0.23233001 0.79553897 -221.45469 0 792300 -221.4547 -221.4547 1.1025768 0.82036651 1.2690181 1.2183458 -221.4547 0 792400 -221.4547 -221.4547 -0.10993118 0.090030263 -0.61926791 0.1994441 -221.4547 0 792500 -221.4547 -221.4547 -0.12378848 -0.26445439 -0.10550169 -0.0014093625 -221.4547 0 792600 -221.4547 -221.4547 -0.11810595 -0.28720079 -0.032818146 -0.034298931 -221.4547 0 792700 -221.4547 -221.4547 -0.12068795 -0.043938188 -0.13593158 -0.18219407 -221.4547 0 792800 -221.4547 -221.4547 0.072981049 0.30417763 -0.27061768 0.18538321 -221.4547 0 792900 -221.4547 -221.4547 -0.0012023481 -0.001846879 0.0023680507 -0.0041282159 -221.4547 0 793000 -221.4547 -221.4547 -6.910793e-05 -9.4605051e-05 -0.0002942347 0.00018151596 -221.4547 0 793100 -221.4547 -221.4547 0.0001452472 0.0002314628 8.8704753e-05 0.00011557403 -221.4547 0 793200 -221.4547 -221.4547 -7.1484446e-09 -8.7777352e-09 -8.8523181e-09 -3.8152804e-09 -221.4547 0 793300 -221.4547 -221.4547 -2.600413e-09 8.0162671e-09 -6.437615e-09 -9.3798912e-09 -221.4547 0 793400 -221.4547 -221.4547 2.3714827e-09 2.7331248e-09 4.1970729e-09 1.842505e-10 -221.4547 0 793433 -221.4547 -221.4547 9.1300995e-10 2.4191984e-09 1.1181868e-09 -7.9835536e-10 -221.4547 0 Loop time of 13.8561 on 1 procs for 1377 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.451629682 -221.454697854 -221.454697854 Force two-norm initial, final = 0.79508 6.78897e-12 Force max component initial, final = 0.747738 5.35019e-12 Final line search alpha, max atom move = 1 5.35019e-12 Iterations, force evaluations = 1377 2754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.309 | 12.309 | 12.309 | 0.0 | 88.83 Neigh | 0.31675 | 0.31675 | 0.31675 | 0.0 | 2.29 Comm | 0.30018 | 0.30018 | 0.30018 | 0.0 | 2.17 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.018915 | 0.018915 | 0.018915 | 0.0 | 0.14 Other | | 0.9112 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 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 : 793433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793433 -221.54372 -221.54372 -90.297209 109.28586 16.54537 -396.72286 -221.54372 0 793500 -221.54782 -221.54782 -15.238304 -23.494108 -5.0729187 -17.147885 -221.54782 0 793600 -221.54806 -221.54806 3.9941759 5.4786894 -1.819048 8.3228865 -221.54806 0 793700 -221.54809 -221.54809 -0.017117027 -1.0283692 0.17525083 0.80176732 -221.54809 0 793800 -221.54809 -221.54809 0.047103411 -0.215364 -0.2028089 0.55948313 -221.54809 0 793900 -221.54809 -221.54809 -0.013739159 -0.029017253 -0.20363387 0.19143364 -221.54809 0 794000 -221.54809 -221.54809 0.18751811 0.20857917 0.22893168 0.12504349 -221.54809 0 794100 -221.54809 -221.54809 -0.038579983 -0.013372682 -0.02156832 -0.080798948 -221.54809 0 794200 -221.54809 -221.54809 0.030161754 -0.022936408 0.068210733 0.045210937 -221.54809 0 794300 -221.54809 -221.54809 9.6749186e-05 0.00072826755 -0.00061894953 0.00018092954 -221.54809 0 794329 -221.54809 -221.54809 -0.00018909319 -0.00038733963 -3.8357793e-05 -0.00014158214 -221.54809 0 Loop time of 9.47336 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.543721363 -221.548090363 -221.548090363 Force two-norm initial, final = 0.931214 9.1676e-07 Force max component initial, final = 0.877491 8.56295e-07 Final line search alpha, max atom move = 1 8.56295e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8963 | 7.8963 | 7.8963 | 0.0 | 83.35 Neigh | 0.59346 | 0.59346 | 0.59346 | 0.0 | 6.26 Comm | 0.22437 | 0.22437 | 0.22437 | 0.0 | 2.37 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.001714 | 0.001714 | 0.001714 | 0.0 | 0.02 Other | | 0.7572 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 174 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 : 794329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794329 -221.64985 -221.64985 -103.0988 114.67353 22.456518 -446.42646 -221.64985 0 794400 -221.65497 -221.65497 -17.278167 -5.7426083 -45.388682 -0.70321144 -221.65497 0 794500 -221.65518 -221.65518 -1.7676985 -0.26818262 -2.425387 -2.6095257 -221.65518 0 794600 -221.65519 -221.65519 -0.32988449 -0.46218111 -0.30365164 -0.22382071 -221.65519 0 794700 -221.65519 -221.65519 0.44443438 1.3865493 -1.0438881 0.99064197 -221.65519 0 794800 -221.65519 -221.65519 0.0029270226 0.02850112 -0.048831648 0.029111596 -221.65519 0 794900 -221.65519 -221.65519 -0.00039040933 -0.0011962511 -0.00035902737 0.00038405049 -221.65519 0 794921 -221.65519 -221.65519 3.7885953e-05 -0.00020942158 0.00013301425 0.00019006519 -221.65519 0 Loop time of 6.42298 on 1 procs for 592 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.649853147 -221.655193463 -221.655193463 Force two-norm initial, final = 1.04381 8.07445e-07 Force max component initial, final = 0.987082 4.628e-07 Final line search alpha, max atom move = 1 4.628e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4714 | 5.4714 | 5.4714 | 0.0 | 85.18 Neigh | 0.45855 | 0.45855 | 0.45855 | 0.0 | 7.14 Comm | 0.086418 | 0.086418 | 0.086418 | 0.0 | 1.35 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.02 Other | | 0.4052 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 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 : 794921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794921 -221.76641 -221.76641 -118.72206 100.80806 27.868945 -484.8432 -221.76641 0 795000 -221.77278 -221.77278 -6.8668974 0.29444463 -13.297405 -7.5977318 -221.77278 0 795100 -221.77288 -221.77288 -1.758353 -0.75278811 -3.4968765 -1.0253944 -221.77288 0 795200 -221.77288 -221.77288 0.0087227261 0.24714327 -0.41680375 0.19582866 -221.77288 0 795300 -221.77288 -221.77288 -0.038084053 -0.32368675 0.20249677 0.0069378156 -221.77288 0 795400 -221.77288 -221.77288 -0.0081762686 -0.010876004 -0.018403966 0.0047511642 -221.77288 0 795489 -221.77288 -221.77288 0.00045542651 -8.1591947e-06 0.00094834344 0.00042609527 -221.77288 0 Loop time of 6.1217 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.766413514 -221.772879576 -221.772879576 Force two-norm initial, final = 1.12268 2.61606e-06 Force max component initial, final = 1.07165 2.09544e-06 Final line search alpha, max atom move = 1 2.09544e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1786 | 5.1786 | 5.1786 | 0.0 | 84.59 Neigh | 0.38156 | 0.38156 | 0.38156 | 0.0 | 6.23 Comm | 0.16655 | 0.16655 | 0.16655 | 0.0 | 2.72 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.021488 | 0.021488 | 0.021488 | 0.0 | 0.35 Other | | 0.3733 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 795489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795489 -221.89006 -221.89006 -123.39066 94.164692 39.307881 -503.64457 -221.89006 0 795500 -221.89581 -221.89581 -34.326599 -10.986174 -24.876058 -67.117565 -221.89581 0 795600 -221.89718 -221.89718 1.3141687 -0.3491212 3.4502204 0.84140701 -221.89718 0 795700 -221.89723 -221.89723 -0.13845084 0.39270122 -0.14750707 -0.66054667 -221.89723 0 795800 -221.89724 -221.89724 0.5998693 0.9356795 0.4426944 0.42123401 -221.89724 0 795900 -221.89724 -221.89724 0.10697317 0.32567309 -0.28405766 0.27930408 -221.89724 0 796000 -221.89724 -221.89724 0.0018294821 0.0017936018 0.0025955858 0.0010992587 -221.89724 0 796100 -221.89724 -221.89724 0.0012755313 0.0008367054 0.00096057986 0.0020293087 -221.89724 0 796200 -221.89724 -221.89724 8.4645269e-05 8.4843235e-05 8.4702188e-05 8.4390382e-05 -221.89724 0 796288 -221.89724 -221.89724 -2.0509879e-07 -2.2098175e-07 -2.7264593e-07 -1.2166869e-07 -221.89724 0 Loop time of 8.33785 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.890056507 -221.897236051 -221.897236051 Force two-norm initial, final = 1.1636 8.22758e-10 Force max component initial, final = 1.11277 6.02188e-10 Final line search alpha, max atom move = 1 6.02188e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1214 | 7.1214 | 7.1214 | 0.0 | 85.41 Neigh | 0.48502 | 0.48502 | 0.48502 | 0.0 | 5.82 Comm | 0.092526 | 0.092526 | 0.092526 | 0.0 | 1.11 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.02 Other | | 0.637 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 123 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 : 796288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796288 -222.01573 -222.01573 -123.01611 78.602353 53.810063 -501.46075 -222.01573 0 796300 -222.02164 -222.02164 -26.052769 2.4763584 -12.770838 -67.863826 -222.02164 0 796400 -222.02295 -222.02295 2.1799134 -0.01768653 1.0762059 5.481221 -222.02295 0 796500 -222.02305 -222.02305 1.481741 0.25158106 2.4098057 1.7838362 -222.02305 0 796600 -222.02306 -222.02306 0.18818427 1.3399417 -0.19416979 -0.58121912 -222.02306 0 796700 -222.02306 -222.02306 0.13395565 0.88155347 0.1273921 -0.60707861 -222.02306 0 796800 -222.02306 -222.02306 -0.11881527 -0.27158646 0.0036971382 -0.088556474 -222.02306 0 796900 -222.02306 -222.02306 0.0044109229 0.0088649369 0.0078820093 -0.0035141775 -222.02306 0 797000 -222.02306 -222.02306 1.1353579e-05 0.0009659624 -0.00089213823 -3.9763433e-05 -222.02306 0 797100 -222.02306 -222.02306 2.3162566e-07 2.4760454e-07 2.4331709e-07 2.0395536e-07 -222.02306 0 797127 -222.02306 -222.02306 4.06588e-09 3.6934854e-09 1.2457367e-08 -3.9532123e-09 -222.02306 0 Loop time of 9.00072 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 = -222.015731836 -222.023060233 -222.023060233 Force two-norm initial, final = 1.1563 3.27247e-11 Force max component initial, final = 1.10751 2.75032e-11 Final line search alpha, max atom move = 1 2.75032e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4544 | 7.4544 | 7.4544 | 0.0 | 82.82 Neigh | 0.60467 | 0.60467 | 0.60467 | 0.0 | 6.72 Comm | 0.21474 | 0.21474 | 0.21474 | 0.0 | 2.39 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.022045 | 0.022045 | 0.022045 | 0.0 | 0.24 Other | | 0.7045 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 797127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797127 -222.13687 -222.13687 -116.43845 53.353644 71.571215 -474.24021 -222.13687 0 797200 -222.14315 -222.14315 -33.937302 -48.69323 -47.97349 -5.145185 -222.14315 0 797300 -222.14354 -222.14354 -3.2928873 6.8784694 -3.7897893 -12.967342 -222.14354 0 797400 -222.14361 -222.14361 -1.0725597 -3.3603739 -0.32737419 0.47006896 -222.14361 0 797500 -222.14361 -222.14361 -0.085479602 0.10161673 -0.28790252 -0.070153014 -222.14361 0 797600 -222.14361 -222.14361 0.3922469 0.36649101 0.39240552 0.41784418 -222.14361 0 797700 -222.14361 -222.14361 -0.0016423789 0.032963993 0.0041742247 -0.042065355 -222.14361 0 797800 -222.14361 -222.14361 0.015217236 0.055967201 0.0054977217 -0.015813215 -222.14361 0 797900 -222.14361 -222.14361 -3.2105782e-05 -6.622966e-05 2.3198237e-05 -5.3285923e-05 -222.14361 0 798000 -222.14361 -222.14361 -1.1438799e-05 -2.9729148e-05 1.6823084e-06 -6.2695565e-06 -222.14361 0 798100 -222.14361 -222.14361 5.1251262e-09 3.6557957e-08 -2.5908133e-08 4.7255548e-09 -222.14361 0 798200 -222.14361 -222.14361 1.3632648e-11 -2.3030183e-09 1.4844683e-10 2.1954694e-09 -222.14361 0 798204 -222.14361 -222.14361 -2.3680867e-09 -3.1621077e-09 1.2862447e-09 -5.2283971e-09 -222.14361 0 Loop time of 12.8242 on 1 procs for 1077 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.136866859 -222.143613899 -222.143613899 Force two-norm initial, final = 1.09366 1.458e-11 Force max component initial, final = 1.047 1.15452e-11 Final line search alpha, max atom move = 1 1.15452e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.126 | 10.126 | 10.126 | 0.0 | 78.96 Neigh | 1.4558 | 1.4558 | 1.4558 | 0.0 | 11.35 Comm | 0.35542 | 0.35542 | 0.35542 | 0.0 | 2.77 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.022602 | 0.022602 | 0.022602 | 0.0 | 0.18 Other | | 0.8638 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 360 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 : 798204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798204 -222.24604 -222.24604 -117.13398 -0.83702876 90.812981 -441.37789 -222.24604 0 798300 -222.25161 -222.25161 -8.5654287 -13.160126 -2.4701943 -10.065965 -222.25161 0 798400 -222.25174 -222.25174 -1.6471632 -1.011012 -2.8928504 -1.0376273 -222.25174 0 798500 -222.25176 -222.25176 -0.14224701 -1.6499809 -0.071565162 1.294805 -222.25176 0 798600 -222.25176 -222.25176 0.016321101 0.07318663 -0.33641732 0.31219399 -222.25176 0 798700 -222.25176 -222.25176 -0.12282847 -0.44650772 0.00060536093 0.077416933 -222.25176 0 798800 -222.25176 -222.25176 -0.0093414949 0.01391837 -0.03060671 -0.011336145 -222.25176 0 798900 -222.25176 -222.25176 -0.015567848 -0.0030300446 -0.056809045 0.013135546 -222.25176 0 798987 -222.25176 -222.25176 6.1660201e-05 0.00075668574 0.0010575391 -0.0016292443 -222.25176 0 Loop time of 9.21889 on 1 procs for 783 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.246036886 -222.251761625 -222.251761625 Force two-norm initial, final = 1.01965 4.66417e-06 Force max component initial, final = 0.974114 3.59639e-06 Final line search alpha, max atom move = 1 3.59639e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4849 | 7.4849 | 7.4849 | 0.0 | 81.19 Neigh | 0.98506 | 0.98506 | 0.98506 | 0.0 | 10.69 Comm | 0.26923 | 0.26923 | 0.26923 | 0.0 | 2.92 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 0.02 Other | | 0.4779 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 242 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 : 798987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798987 -222.33738 -222.33738 -106.42665 -46.969647 110.11982 -382.43012 -222.33738 0 799000 -222.34042 -222.34042 -44.88597 -56.730101 -18.915952 -59.011859 -222.34042 0 799100 -222.34146 -222.34146 3.151517 1.479398 11.020282 -3.0451291 -222.34146 0 799200 -222.3415 -222.3415 -0.34933266 1.0534464 1.2554894 -3.3569338 -222.3415 0 799300 -222.3415 -222.3415 0.23391837 -0.93740854 -0.00098448291 1.6401481 -222.3415 0 799400 -222.3415 -222.3415 -0.25313951 -0.16986051 -0.29717453 -0.2923835 -222.3415 0 799500 -222.3415 -222.3415 -0.25476926 0.11724026 -0.12136757 -0.76018046 -222.3415 0 799600 -222.3415 -222.3415 -0.077198276 0.29253045 -0.14356186 -0.38056341 -222.3415 0 799700 -222.3415 -222.3415 0.033005582 0.026185117 0.02681144 0.046020187 -222.3415 0 799800 -222.3415 -222.3415 0.041567816 0.017324761 0.012339061 0.095039627 -222.3415 0 799900 -222.3415 -222.3415 0.03719891 0.011661223 0.0064008295 0.093534678 -222.3415 0 800000 -222.3415 -222.3415 0.029136574 0.0075555749 0.0036575374 0.076196608 -222.3415 0 800100 -222.3415 -222.3415 -0.011900417 -0.013022041 -0.012655188 -0.010024023 -222.3415 0 800200 -222.3415 -222.3415 -0.0021018896 -0.005096995 0.0011639024 -0.0023725762 -222.3415 0 800300 -222.3415 -222.3415 -1.1390862e-07 -2.4118595e-07 -8.9477109e-07 7.9423118e-07 -222.3415 0 800400 -222.3415 -222.3415 -5.5071043e-08 -3.5865384e-08 -4.8766996e-08 -8.0580749e-08 -222.3415 0 800452 -222.3415 -222.3415 8.5167335e-09 1.6826651e-08 1.98884e-08 -1.116485e-08 -222.3415 0 Loop time of 15.8735 on 1 procs for 1465 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.337376335 -222.341504611 -222.341504611 Force two-norm initial, final = 0.903816 6.32725e-11 Force max component initial, final = 0.843744 4.38589e-11 Final line search alpha, max atom move = 1 4.38589e-11 Iterations, force evaluations = 1465 2930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.756 | 13.756 | 13.756 | 0.0 | 86.66 Neigh | 0.63066 | 0.63066 | 0.63066 | 0.0 | 3.97 Comm | 0.42577 | 0.42577 | 0.42577 | 0.0 | 2.68 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.00 Modify | 0.0029511 | 0.0029511 | 0.0029511 | 0.0 | 0.02 Other | | 1.058 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 800452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800452 -222.40559 -222.40559 -91.986117 -134.87826 131.84994 -272.93003 -222.40559 0 800500 -222.40772 -222.40772 -8.39517 -21.233929 4.5992535 -8.550834 -222.40772 0 800600 -222.40784 -222.40784 0.098483731 0.56714388 1.6377493 -1.909442 -222.40784 0 800700 -222.40784 -222.40784 -0.63506048 -1.0828117 -0.2635212 -0.55884853 -222.40784 0 800800 -222.40784 -222.40784 0.35876249 0.22390526 -0.071280083 0.92366228 -222.40784 0 800900 -222.40784 -222.40784 -0.012479712 -0.025805441 -0.036975266 0.02534157 -222.40784 0 801000 -222.40784 -222.40784 0.02260482 0.020406944 0.061194857 -0.01378734 -222.40784 0 801100 -222.40784 -222.40784 -0.017931309 -0.023961752 -0.02789013 -0.0019420449 -222.40784 0 801200 -222.40784 -222.40784 4.9130067e-06 -8.6558901e-05 -7.9261329e-05 0.00018055925 -222.40784 0 801284 -222.40784 -222.40784 -1.3703242e-06 -5.0079419e-07 -7.3526713e-07 -2.8749113e-06 -222.40784 0 Loop time of 9.0376 on 1 procs for 832 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.405586976 -222.407844564 -222.407844564 Force two-norm initial, final = 0.744843 7.39185e-09 Force max component initial, final = 0.60198 6.34149e-09 Final line search alpha, max atom move = 1 6.34149e-09 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0255 | 8.0255 | 8.0255 | 0.0 | 88.80 Neigh | 0.3613 | 0.3613 | 0.3613 | 0.0 | 4.00 Comm | 0.18229 | 0.18229 | 0.18229 | 0.0 | 2.02 Output | 0.016516 | 0.016516 | 0.016516 | 0.0 | 0.18 Modify | 0.0016639 | 0.0016639 | 0.0016639 | 0.0 | 0.02 Other | | 0.4503 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 801284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801284 -222.44421 -222.44421 -36.799384 -130.03225 155.83793 -136.20383 -222.44421 0 801300 -222.44479 -222.44479 0.95143432 -4.842071 0.82708715 6.8692868 -222.44479 0 801400 -222.44488 -222.44488 0.31510177 3.3612769 -2.6789376 0.26296607 -222.44488 0 801500 -222.44489 -222.44489 0.19074199 -1.2915743 0.90477488 0.95902536 -222.44489 0 801600 -222.44489 -222.44489 0.055666229 0.24337679 0.14218879 -0.21856689 -222.44489 0 801700 -222.44489 -222.44489 -0.014227817 -0.0094418256 -0.019948505 -0.013293121 -222.44489 0 801713 -222.44489 -222.44489 0.0029897319 0.010608839 -0.0030344833 0.0013948395 -222.44489 0 Loop time of 4.73734 on 1 procs for 429 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 = -222.444206399 -222.44488768 -222.44488768 Force two-norm initial, final = 0.544203 2.46689e-05 Force max component initial, final = 0.343641 2.33965e-05 Final line search alpha, max atom move = 1 2.33965e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9954 | 3.9954 | 3.9954 | 0.0 | 84.34 Neigh | 0.18886 | 0.18886 | 0.18886 | 0.0 | 3.99 Comm | 0.18065 | 0.18065 | 0.18065 | 0.0 | 3.81 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.02 Other | | 0.3714 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 801713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801713 -222.45207 -222.45207 -7.5617423 -165.53675 168.50682 -25.655287 -222.45207 0 801800 -222.45223 -222.45223 0.21831065 0.30612375 -0.058341823 0.40715001 -222.45223 0 801900 -222.45223 -222.45223 0.033596405 0.013943772 0.061958092 0.024887353 -222.45223 0 802000 -222.45223 -222.45223 -0.0082839217 -0.0037840732 -0.015452705 -0.005614987 -222.45223 0 802100 -222.45223 -222.45223 0.0026434629 0.0022555831 0.0017692141 0.0039055915 -222.45223 0 802200 -222.45223 -222.45223 -4.6643468e-06 -6.1036723e-06 -6.20077e-07 -7.269291e-06 -222.45223 0 802236 -222.45223 -222.45223 2.8189085e-07 3.3048031e-07 3.5741239e-07 1.5777985e-07 -222.45223 0 Loop time of 5.52679 on 1 procs for 523 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.452074377 -222.452232332 -222.452232332 Force two-norm initial, final = 0.524321 1.12999e-09 Force max component initial, final = 0.371543 7.87808e-10 Final line search alpha, max atom move = 1 7.87808e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9809 | 4.9809 | 4.9809 | 0.0 | 90.12 Neigh | 0.073688 | 0.073688 | 0.073688 | 0.0 | 1.33 Comm | 0.16037 | 0.16037 | 0.16037 | 0.0 | 2.90 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.018088 | 0.018088 | 0.018088 | 0.0 | 0.33 Other | | 0.2935 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 802236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802236 -222.43421 -222.43421 17.745837 -188.06366 172.76099 68.540178 -222.43421 0 802300 -222.43449 -222.43449 -3.3210916 -9.0986484 -0.3914504 -0.47317599 -222.43449 0 802400 -222.4345 -222.4345 -0.57039592 -1.3639975 0.094648947 -0.44183917 -222.4345 0 802500 -222.4345 -222.4345 -0.012815836 -0.036331899 -0.0009185777 -0.0011970316 -222.4345 0 802600 -222.4345 -222.4345 -0.0039399759 0.023007738 -0.038500968 0.0036733022 -222.4345 0 802700 -222.4345 -222.4345 -2.3560932e-05 -1.6386506e-05 -2.3702883e-05 -3.0593407e-05 -222.4345 0 802800 -222.4345 -222.4345 -2.1895479e-07 -2.6320286e-07 3.1483435e-06 -3.5420051e-06 -222.4345 0 802900 -222.4345 -222.4345 6.326288e-09 1.9687761e-09 1.1637297e-08 5.3727914e-09 -222.4345 0 802976 -222.4345 -222.4345 3.5143958e-09 4.1865941e-09 4.0767041e-09 2.2798892e-09 -222.4345 0 Loop time of 7.85911 on 1 procs for 740 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 = -222.43421055 -222.43449752 -222.43449752 Force two-norm initial, final = 0.584304 1.90299e-11 Force max component initial, final = 0.414657 9.23447e-12 Final line search alpha, max atom move = 1 9.23447e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1785 | 7.1785 | 7.1785 | 0.0 | 91.34 Neigh | 0.091333 | 0.091333 | 0.091333 | 0.0 | 1.16 Comm | 0.049845 | 0.049845 | 0.049845 | 0.0 | 0.63 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0015805 | 0.0015805 | 0.0015805 | 0.0 | 0.02 Other | | 0.5376 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 26 Dangerous builds = 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 : 802976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802976 -222.39804 -222.39804 36.500087 -195.66692 168.08148 137.0857 -222.39804 0 803000 -222.39867 -222.39867 8.0099787 8.5303413 14.854411 0.64518335 -222.39867 0 803100 -222.39873 -222.39873 0.53815593 1.1772761 -0.46459472 0.90178645 -222.39873 0 803200 -222.39873 -222.39873 0.092132797 -0.096868542 0.32921699 0.044049946 -222.39873 0 803300 -222.39873 -222.39873 -0.435547 -0.8783657 -0.065512272 -0.36276302 -222.39873 0 803400 -222.39873 -222.39873 -0.013689129 -0.015542493 -0.006795582 -0.018729314 -222.39873 0 803500 -222.39873 -222.39873 -7.6571702e-05 -0.00015336714 0.00010750693 -0.00018385489 -222.39873 0 803600 -222.39873 -222.39873 2.8890971e-05 3.1202872e-05 2.9800469e-05 2.5669571e-05 -222.39873 0 803700 -222.39873 -222.39873 -3.0370041e-08 3.5306561e-06 -4.8965518e-06 1.2747856e-06 -222.39873 0 803787 -222.39873 -222.39873 -4.3057181e-10 -8.6522181e-10 -1.0761579e-09 6.4966424e-10 -222.39873 0 Loop time of 8.7698 on 1 procs for 811 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.39804413 -222.398733159 -222.398733159 Force two-norm initial, final = 0.648369 8.99133e-12 Force max component initial, final = 0.431439 2.37244e-12 Final line search alpha, max atom move = 1 2.37244e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7763 | 7.7763 | 7.7763 | 0.0 | 88.67 Neigh | 0.26876 | 0.26876 | 0.26876 | 0.0 | 3.06 Comm | 0.17202 | 0.17202 | 0.17202 | 0.0 | 1.96 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0019653 | 0.0019653 | 0.0019653 | 0.0 | 0.02 Other | | 0.5505 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803787 -222.35205 -222.35205 60.912085 -171.85154 173.27647 181.31133 -222.35205 0 803800 -222.35294 -222.35294 -1.6311854 -2.8333849 -4.9828861 2.9227147 -222.35294 0 803900 -222.35311 -222.35311 -13.514003 -14.846037 -22.155232 -3.5407397 -222.35311 0 804000 -222.35312 -222.35312 -0.020539798 0.28997723 -0.85848739 0.50689077 -222.35312 0 804100 -222.35312 -222.35312 0.11690243 0.2289164 -0.083330782 0.20512168 -222.35312 0 804200 -222.35312 -222.35312 -0.0044223968 0.055203452 0.029552382 -0.098023024 -222.35312 0 804300 -222.35312 -222.35312 0.00013085347 0.00073915148 0.0023764838 -0.0027230749 -222.35312 0 804400 -222.35312 -222.35312 -5.4191353e-07 -1.2392252e-07 -9.7896092e-07 -5.2285714e-07 -222.35312 0 804401 -222.35312 -222.35312 4.5209999e-06 5.4419452e-06 3.8286309e-06 4.2924236e-06 -222.35312 0 Loop time of 6.76532 on 1 procs for 614 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.35205475 -222.353116661 -222.353116661 Force two-norm initial, final = 0.677444 1.83637e-08 Force max component initial, final = 0.39982 1.20058e-08 Final line search alpha, max atom move = 1 1.20058e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7099 | 5.7099 | 5.7099 | 0.0 | 84.40 Neigh | 0.34047 | 0.34047 | 0.34047 | 0.0 | 5.03 Comm | 0.21334 | 0.21334 | 0.21334 | 0.0 | 3.15 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.02 Other | | 0.5001 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 804401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804401 -222.30494 -222.30494 55.664583 -165.58476 129.52791 203.05061 -222.30494 0 804500 -222.30609 -222.30609 1.6380684 3.4990562 0.59543293 0.81971603 -222.30609 0 804600 -222.3061 -222.3061 0.0076400283 0.18567791 -0.30116547 0.13840764 -222.3061 0 804700 -222.3061 -222.3061 -0.0088900703 0.083513503 -0.097204537 -0.012979177 -222.3061 0 804800 -222.3061 -222.3061 -0.015249555 -0.10609803 0.092153994 -0.031804631 -222.3061 0 804900 -222.3061 -222.3061 0.020133922 0.02250992 0.019854424 0.018037423 -222.3061 0 805000 -222.3061 -222.3061 0.012804658 0.0034009689 0.01922164 0.015791364 -222.3061 0 805100 -222.3061 -222.3061 0.029734704 0.039334216 -0.0099213112 0.059791207 -222.3061 0 805181 -222.3061 -222.3061 -7.6517713e-05 -0.0050111936 -0.0034585075 0.0082401479 -222.3061 0 Loop time of 8.52356 on 1 procs for 780 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 = -222.304936255 -222.306097653 -222.306097653 Force two-norm initial, final = 0.652446 2.27504e-05 Force max component initial, final = 0.447824 1.81719e-05 Final line search alpha, max atom move = 1 1.81719e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3648 | 7.3648 | 7.3648 | 0.0 | 86.41 Neigh | 0.2307 | 0.2307 | 0.2307 | 0.0 | 2.71 Comm | 0.2319 | 0.2319 | 0.2319 | 0.0 | 2.72 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0016837 | 0.0016837 | 0.0016837 | 0.0 | 0.02 Other | | 0.6942 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 805181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805181 -222.26229 -222.26229 65.183282 -130.01937 131.48968 194.07953 -222.26229 0 805200 -222.26317 -222.26317 33.525878 35.613662 26.17324 38.790732 -222.26317 0 805300 -222.26333 -222.26333 0.34971062 1.8005741 1.1726397 -1.924082 -222.26333 0 805400 -222.26333 -222.26333 0.3459467 0.67680077 -0.32995296 0.69099228 -222.26333 0 805500 -222.26333 -222.26333 0.085631996 0.045363331 0.13945793 0.072074726 -222.26333 0 805600 -222.26333 -222.26333 0.00076513802 -0.001324123 0.0067216494 -0.0031021124 -222.26333 0 805700 -222.26333 -222.26333 3.1415972e-06 1.5912073e-05 -1.9288596e-05 1.2801315e-05 -222.26333 0 805800 -222.26333 -222.26333 2.1251069e-06 1.9806941e-06 -1.4490778e-06 5.8437043e-06 -222.26333 0 805851 -222.26333 -222.26333 -1.8827666e-09 8.0969373e-09 7.4660509e-10 -1.4491842e-08 -222.26333 0 Loop time of 7.26881 on 1 procs for 670 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.262285846 -222.263331225 -222.263331225 Force two-norm initial, final = 0.599076 5.74581e-11 Force max component initial, final = 0.428097 3.19644e-11 Final line search alpha, max atom move = 1 3.19644e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4335 | 6.4335 | 6.4335 | 0.0 | 88.51 Neigh | 0.23987 | 0.23987 | 0.23987 | 0.0 | 3.30 Comm | 0.11123 | 0.11123 | 0.11123 | 0.0 | 1.53 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.02 Other | | 0.4825 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 60 Dangerous builds = 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 : 805851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805851 -222.22742 -222.22742 57.55368 -85.772519 94.947499 163.48606 -222.22742 0 805900 -222.22816 -222.22816 5.1254736 7.4178006 1.3273122 6.6313081 -222.22816 0 806000 -222.22821 -222.22821 1.0255074 0.79421612 5.4355372 -3.153231 -222.22821 0 806100 -222.22821 -222.22821 0.84643907 0.55738524 0.64700549 1.3349265 -222.22821 0 806200 -222.22821 -222.22821 0.51003621 0.89066269 0.66242567 -0.022979739 -222.22821 0 806300 -222.22821 -222.22821 -0.00018359018 -0.0027152282 0.0010053108 0.0011591469 -222.22821 0 806357 -222.22821 -222.22821 0.0053363802 0.0038677128 0.0076348966 0.0045065311 -222.22821 0 Loop time of 5.60373 on 1 procs for 506 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 = -222.227418156 -222.228210962 -222.228210962 Force two-norm initial, final = 0.464778 2.19574e-05 Force max component initial, final = 0.360673 1.68445e-05 Final line search alpha, max atom move = 1 1.68445e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8662 | 4.8662 | 4.8662 | 0.0 | 86.84 Neigh | 0.28338 | 0.28338 | 0.28338 | 0.0 | 5.06 Comm | 0.16617 | 0.16617 | 0.16617 | 0.0 | 2.97 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.02 Other | | 0.2867 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 806357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806357 -222.20465 -222.20465 44.798113 -49.398606 65.678048 118.1149 -222.20465 0 806400 -222.20508 -222.20508 3.0645025 1.3103338 5.3459861 2.5371877 -222.20508 0 806500 -222.2051 -222.2051 -0.88973147 -2.3381712 -0.5319551 0.20093187 -222.2051 0 806600 -222.20511 -222.20511 -0.076982015 -0.061744036 -0.14738533 -0.021816681 -222.20511 0 806700 -222.20511 -222.20511 0.56540991 0.48413969 0.52664843 0.68544161 -222.20511 0 806800 -222.20511 -222.20511 -0.089616964 -0.052221466 -0.45533817 0.23870874 -222.20511 0 806900 -222.20511 -222.20511 -0.010113187 -0.00056018929 -0.010092391 -0.01968698 -222.20511 0 806937 -222.20511 -222.20511 0.00053266444 0.002824194 -0.0046237339 0.0033975332 -222.20511 0 Loop time of 6.24221 on 1 procs for 580 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 = -222.204647029 -222.205107012 -222.205107012 Force two-norm initial, final = 0.322519 1.66778e-05 Force max component initial, final = 0.260624 1.0203e-05 Final line search alpha, max atom move = 1 1.0203e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3526 | 5.3526 | 5.3526 | 0.0 | 85.75 Neigh | 0.2425 | 0.2425 | 0.2425 | 0.0 | 3.88 Comm | 0.14369 | 0.14369 | 0.14369 | 0.0 | 2.30 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.02 Other | | 0.5021 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 806937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806937 -222.19496 -222.19496 10.302929 -34.814975 22.901704 42.822059 -222.19496 0 807000 -222.19503 -222.19503 0.99993755 1.6719389 0.1371935 1.1906802 -222.19503 0 807100 -222.19503 -222.19503 0.074047106 0.44443948 -0.43774505 0.21544689 -222.19503 0 807200 -222.19503 -222.19503 -0.0012976385 -0.00086612334 -0.0017324263 -0.0012943658 -222.19503 0 807300 -222.19503 -222.19503 1.257392e-05 -5.4509999e-05 -1.3049966e-05 0.00010528172 -222.19503 0 807400 -222.19503 -222.19503 -5.2366725e-09 -8.6650555e-09 -2.3510417e-09 -4.6939204e-09 -222.19503 0 807407 -222.19503 -222.19503 -3.0518094e-08 -1.1380195e-08 6.2427529e-09 -8.641684e-08 -222.19503 0 Loop time of 4.96277 on 1 procs for 470 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.194963057 -222.195028249 -222.195028249 Force two-norm initial, final = 0.134261 1.943e-10 Force max component initial, final = 0.0945016 1.90705e-10 Final line search alpha, max atom move = 1 1.90705e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3797 | 4.3797 | 4.3797 | 0.0 | 88.25 Neigh | 0.10506 | 0.10506 | 0.10506 | 0.0 | 2.12 Comm | 0.082392 | 0.082392 | 0.082392 | 0.0 | 1.66 Output | 0.020584 | 0.020584 | 0.020584 | 0.0 | 0.41 Modify | 0.017312 | 0.017312 | 0.017312 | 0.0 | 0.35 Other | | 0.3577 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 807407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807407 -222.19762 -222.19762 -2.634014 4.9413414 -3.7395112 -9.1038721 -222.19762 0 807500 -222.19762 -222.19762 -0.37412221 -0.3627673 -0.42421105 -0.33538827 -222.19762 0 807600 -222.19762 -222.19762 0.22946076 -0.36516219 0.47518844 0.57835603 -222.19762 0 807700 -222.19762 -222.19762 0.052737031 0.16159445 0.14497457 -0.14835792 -222.19762 0 807800 -222.19762 -222.19762 0.02818829 0.120345 0.04874944 -0.084529567 -222.19762 0 807900 -222.19762 -222.19762 0.00030645631 -7.1316652e-06 -0.00037846882 0.0013049694 -222.19762 0 808000 -222.19762 -222.19762 1.2441332e-05 1.4195138e-05 2.4095624e-05 -9.66766e-07 -222.19762 0 808004 -222.19762 -222.19762 1.2080566e-05 2.2586125e-05 1.6835502e-06 1.1972022e-05 -222.19762 0 Loop time of 6.14645 on 1 procs for 597 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 = -222.197616241 -222.197624344 -222.197624344 Force two-norm initial, final = 0.0258062 5.86071e-08 Force max component initial, final = 0.0200914 4.98447e-08 Final line search alpha, max atom move = 1 4.98447e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6851 | 5.6851 | 5.6851 | 0.0 | 92.49 Neigh | 0.021707 | 0.021707 | 0.021707 | 0.0 | 0.35 Comm | 0.10509 | 0.10509 | 0.10509 | 0.0 | 1.71 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.00 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.02 Other | | 0.3333 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 808004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808004 -222.21268 -222.21268 -15.31176 44.15042 -30.048133 -60.037566 -222.21268 0 808100 -222.21279 -222.21279 -1.6254256 -2.4739579 -2.735118 0.33279915 -222.21279 0 808200 -222.21279 -222.21279 0.22926405 0.25512796 0.38747476 0.045189436 -222.21279 0 808300 -222.21279 -222.21279 0.075945771 0.11844006 0.31914634 -0.20974909 -222.21279 0 808400 -222.21279 -222.21279 -0.00088758357 -0.011350444 0.031750622 -0.023062929 -222.21279 0 808500 -222.21279 -222.21279 -0.0010464687 -0.0082719178 0.013212544 -0.0080800325 -222.21279 0 808577 -222.21279 -222.21279 -2.1075959e-05 -5.9390617e-05 -0.00011184479 0.00010800754 -222.21279 0 Loop time of 6.03105 on 1 procs for 573 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.212679103 -222.212790665 -222.212790665 Force two-norm initial, final = 0.18017 6.98869e-07 Force max component initial, final = 0.132496 2.46828e-07 Final line search alpha, max atom move = 1 2.46828e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3446 | 5.3446 | 5.3446 | 0.0 | 88.62 Neigh | 0.093085 | 0.093085 | 0.093085 | 0.0 | 1.54 Comm | 0.15286 | 0.15286 | 0.15286 | 0.0 | 2.53 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.02 Other | | 0.4392 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 808577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808577 -222.23951 -222.23951 -40.951006 60.575813 -71.795681 -111.63315 -222.23951 0 808600 -222.23984 -222.23984 -0.71322497 -12.127735 -1.9553254 11.943386 -222.23984 0 808700 -222.23988 -222.23988 0.52054074 0.3520923 0.88979309 0.31973681 -222.23988 0 808800 -222.23989 -222.23989 -0.0045708051 -0.06833181 -0.54512363 0.59974302 -222.23989 0 808900 -222.23989 -222.23989 -0.0035961967 -0.0060100844 -0.0029299071 -0.0018485986 -222.23989 0 809000 -222.23989 -222.23989 -1.3524517e-05 -0.00046394544 0.00043540892 -1.2037022e-05 -222.23989 0 809100 -222.23989 -222.23989 -3.4994011e-07 -4.875457e-08 -5.1792756e-07 -4.8313821e-07 -222.23989 0 809178 -222.23989 -222.23989 -3.7005725e-10 -2.8547303e-08 -1.1678313e-08 3.9115444e-08 -222.23989 0 Loop time of 6.55358 on 1 procs for 601 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.239506097 -222.239885799 -222.239885799 Force two-norm initial, final = 0.327335 1.10137e-10 Force max component initial, final = 0.246352 8.63212e-11 Final line search alpha, max atom move = 1 8.63212e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7594 | 5.7594 | 5.7594 | 0.0 | 87.88 Neigh | 0.2184 | 0.2184 | 0.2184 | 0.0 | 3.33 Comm | 0.16963 | 0.16963 | 0.16963 | 0.0 | 2.59 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.02 Other | | 0.4047 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 809178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809178 -222.27633 -222.27633 -37.033224 114.92526 -82.225537 -143.79939 -222.27633 0 809200 -222.27691 -222.27691 9.0198307 10.960323 17.28888 -1.189711 -222.27691 0 809300 -222.27696 -222.27696 -5.9043036 -4.1064358 -9.3217328 -4.2847423 -222.27696 0 809400 -222.27698 -222.27698 0.39162779 0.23456295 0.0058893659 0.93443105 -222.27698 0 809500 -222.27698 -222.27698 0.43066826 0.72353647 0.14548238 0.42298593 -222.27698 0 809600 -222.27698 -222.27698 0.081769012 0.026528871 0.10814019 0.11063797 -222.27698 0 809700 -222.27698 -222.27698 0.058804469 0.034093421 0.076432433 0.065887554 -222.27698 0 809800 -222.27698 -222.27698 0.031708818 0.045568799 0.0097080864 0.039849569 -222.27698 0 809900 -222.27698 -222.27698 0.0014803636 0.0025726214 -0.00016940791 0.0020378774 -222.27698 0 810000 -222.27698 -222.27698 1.6481816e-05 2.5359793e-05 7.95396e-06 1.6131694e-05 -222.27698 0 810100 -222.27698 -222.27698 1.4401043e-09 4.7230483e-09 3.2161129e-09 -3.6188482e-09 -222.27698 0 810157 -222.27698 -222.27698 3.0769824e-09 1.5506977e-09 1.760699e-09 5.9195504e-09 -222.27698 0 Loop time of 11.0147 on 1 procs for 979 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276329491 -222.276978068 -222.276978068 Force two-norm initial, final = 0.45139 2.21252e-11 Force max component initial, final = 0.317303 1.30628e-11 Final line search alpha, max atom move = 1 1.30628e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2709 | 9.2709 | 9.2709 | 0.0 | 84.17 Neigh | 0.78086 | 0.78086 | 0.78086 | 0.0 | 7.09 Comm | 0.26782 | 0.26782 | 0.26782 | 0.0 | 2.43 Output | 0.0208 | 0.0208 | 0.0208 | 0.0 | 0.19 Modify | 0.022356 | 0.022356 | 0.022356 | 0.0 | 0.20 Other | | 0.652 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 190 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 : 810157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810157 -222.31934 -222.31934 -42.684273 147.29022 -107.85828 -167.48475 -222.31934 0 810200 -222.3202 -222.3202 0.2036446 0.39528054 -2.2309968 2.4466501 -222.3202 0 810300 -222.32024 -222.32024 2.2621978 1.8791243 3.6330253 1.2744439 -222.32024 0 810400 -222.32024 -222.32024 -0.98906886 -2.0091935 -0.46607925 -0.49193383 -222.32024 0 810500 -222.32024 -222.32024 -0.087252973 -1.2902828 -0.49034875 1.5188727 -222.32024 0 810600 -222.32024 -222.32024 0.014134438 0.0277999 0.01807008 -0.0034666657 -222.32024 0 810700 -222.32024 -222.32024 -0.01404564 0.0029209782 -0.024974962 -0.020082937 -222.32024 0 810800 -222.32024 -222.32024 3.741137e-06 8.0650982e-05 -5.029482e-05 -1.913275e-05 -222.32024 0 810866 -222.32024 -222.32024 -2.2560166e-07 -1.9983981e-05 3.2360986e-05 -1.305381e-05 -222.32024 0 Loop time of 7.82457 on 1 procs for 709 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 = -222.319337127 -222.32024413 -222.32024413 Force two-norm initial, final = 0.55392 8.89407e-08 Force max component initial, final = 0.369531 7.1403e-08 Final line search alpha, max atom move = 1 7.1403e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8614 | 6.8614 | 6.8614 | 0.0 | 87.69 Neigh | 0.35935 | 0.35935 | 0.35935 | 0.0 | 4.59 Comm | 0.27948 | 0.27948 | 0.27948 | 0.0 | 3.57 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 0.02 Other | | 0.3225 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810866 -222.36454 -222.36454 -37.473127 183.30169 -140.18328 -155.53778 -222.36454 0 810900 -222.36542 -222.36542 4.0425305 17.381699 -2.7863074 -2.4677999 -222.36542 0 811000 -222.36553 -222.36553 1.5263157 6.7831271 -0.12364978 -2.0805301 -222.36553 0 811100 -222.36554 -222.36554 -0.081377587 0.28322019 0.0042975969 -0.53165055 -222.36554 0 811200 -222.36554 -222.36554 0.072435075 -0.032788301 0.31321638 -0.063122859 -222.36554 0 811273 -222.36554 -222.36554 0.00093254541 0.00079143678 0.00099557651 0.001010623 -222.36554 0 Loop time of 4.60588 on 1 procs for 407 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.364536541 -222.365535796 -222.365535796 Force two-norm initial, final = 0.620832 4.8103e-06 Force max component initial, final = 0.404384 2.22971e-06 Final line search alpha, max atom move = 1 2.22971e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7712 | 3.7712 | 3.7712 | 0.0 | 81.88 Neigh | 0.37136 | 0.37136 | 0.37136 | 0.0 | 8.06 Comm | 0.080775 | 0.080775 | 0.080775 | 0.0 | 1.75 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.02 Other | | 0.3815 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811273 -222.40669 -222.40669 -34.230266 194.82267 -156.87932 -140.63415 -222.40669 0 811300 -222.40748 -222.40748 -21.003145 -12.608961 -27.930691 -22.469784 -222.40748 0 811400 -222.40753 -222.40753 0.81448216 1.1788458 0.10008332 1.1645174 -222.40753 0 811500 -222.40753 -222.40753 -0.29757052 -0.3794778 -0.22768996 -0.28554379 -222.40753 0 811600 -222.40753 -222.40753 -0.41597453 -0.85163813 -0.2138086 -0.18247687 -222.40753 0 811700 -222.40753 -222.40753 -0.014525205 -0.014667785 -0.0008992694 -0.028008562 -222.40753 0 811800 -222.40753 -222.40753 -0.0067596281 -0.014030784 -0.040623735 0.034375635 -222.40753 0 811900 -222.40753 -222.40753 0.003139495 0.005502608 0.0017471153 0.0021687617 -222.40753 0 811921 -222.40753 -222.40753 -0.0014329445 -0.0017530466 -0.0014535926 -0.0010921945 -222.40753 0 Loop time of 7.02327 on 1 procs for 648 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.406692811 -222.407531551 -222.407531551 Force two-norm initial, final = 0.638632 5.98703e-06 Force max component initial, final = 0.429744 3.86524e-06 Final line search alpha, max atom move = 1 3.86524e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.962 | 5.962 | 5.962 | 0.0 | 84.89 Neigh | 0.28505 | 0.28505 | 0.28505 | 0.0 | 4.06 Comm | 0.28097 | 0.28097 | 0.28097 | 0.0 | 4.00 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.021638 | 0.021638 | 0.021638 | 0.0 | 0.31 Other | | 0.4733 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 63 Dangerous builds = 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 : 811921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811921 -222.43782 -222.43782 -2.5136731 212.07072 -144.28411 -75.327628 -222.43782 0 812000 -222.43823 -222.43823 -0.83158059 -2.9362134 0.49168865 -0.050217025 -222.43823 0 812100 -222.43824 -222.43824 0.39479804 0.7571074 0.67291733 -0.24563062 -222.43824 0 812200 -222.43824 -222.43824 0.91649259 1.0566023 0.72571397 0.96716151 -222.43824 0 812300 -222.43824 -222.43824 -0.05663603 -0.033275771 -0.056436912 -0.080195406 -222.43824 0 812400 -222.43824 -222.43824 -0.032213114 0.036438728 -0.04987632 -0.083201751 -222.43824 0 812449 -222.43824 -222.43824 -0.0015469892 -0.003266273 0.0096802874 -0.011054982 -222.43824 0 Loop time of 5.68475 on 1 procs for 528 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.437815999 -222.438241808 -222.438241808 Force two-norm initial, final = 0.592514 3.33618e-05 Force max component initial, final = 0.46775 2.43855e-05 Final line search alpha, max atom move = 1 2.43855e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9583 | 4.9583 | 4.9583 | 0.0 | 87.22 Neigh | 0.20568 | 0.20568 | 0.20568 | 0.0 | 3.62 Comm | 0.12134 | 0.12134 | 0.12134 | 0.0 | 2.13 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.041807 | 0.041807 | 0.041807 | 0.0 | 0.74 Other | | 0.3574 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 812449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812449 -222.44999 -222.44999 -25.219168 170.93113 -180.86656 -65.722068 -222.44999 0 812500 -222.45022 -222.45022 0.79767202 3.418253 -0.68810761 -0.33712935 -222.45022 0 812600 -222.45022 -222.45022 -0.17773212 -0.47116659 0.32763518 -0.38966494 -222.45022 0 812700 -222.45022 -222.45022 -0.28189097 -0.50964378 -0.35003441 0.014005274 -222.45022 0 812800 -222.45022 -222.45022 -0.034002592 -0.013474926 -0.056769423 -0.031763428 -222.45022 0 812900 -222.45022 -222.45022 0.015344135 0.011995491 0.017865507 0.016171407 -222.45022 0 813000 -222.45022 -222.45022 -0.00046692505 -0.0018470441 -0.0008625855 0.0013088544 -222.45022 0 813100 -222.45022 -222.45022 -0.00095869312 -0.0011427346 -0.00016393297 -0.0015694118 -222.45022 0 813145 -222.45022 -222.45022 -0.00037576438 0.00023883439 0.00012025818 -0.0014863857 -222.45022 0 Loop time of 7.3507 on 1 procs for 696 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 = -222.449992382 -222.450224638 -222.450224638 Force two-norm initial, final = 0.568462 6.14457e-06 Force max component initial, final = 0.398922 3.27844e-06 Final line search alpha, max atom move = 1 3.27844e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5305 | 6.5305 | 6.5305 | 0.0 | 88.84 Neigh | 0.13833 | 0.13833 | 0.13833 | 0.0 | 1.88 Comm | 0.20038 | 0.20038 | 0.20038 | 0.0 | 2.73 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0014539 | 0.0014539 | 0.0014539 | 0.0 | 0.02 Other | | 0.4798 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813145 -222.43678 -222.43678 -0.28279874 133.90723 -164.88621 30.130577 -222.43678 0 813200 -222.43693 -222.43693 0.10438129 0.046444577 -0.026976588 0.29367589 -222.43693 0 813300 -222.43693 -222.43693 -0.12316391 -0.47311656 -0.018910621 0.12253545 -222.43693 0 813400 -222.43693 -222.43693 -0.0095318661 -0.0073176264 -0.025185516 0.003907544 -222.43693 0 813500 -222.43693 -222.43693 0.13658074 0.22486404 0.13822221 0.046655962 -222.43693 0 813600 -222.43693 -222.43693 0.00054328036 0.00025418707 0.00036118592 0.0010144681 -222.43693 0 813700 -222.43693 -222.43693 1.1519693e-07 7.9707699e-08 2.7770025e-06 -2.5111194e-06 -222.43693 0 813800 -222.43693 -222.43693 3.4018111e-07 3.2130166e-07 2.640231e-07 4.3521857e-07 -222.43693 0 813900 -222.43693 -222.43693 -7.5713251e-09 -8.1518817e-09 -1.114631e-08 -3.4157834e-09 -222.43693 0 813921 -222.43693 -222.43693 1.6137014e-08 3.6551523e-08 -9.6039558e-09 2.1463475e-08 -222.43693 0 Loop time of 7.9542 on 1 procs for 776 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.436782061 -222.436934476 -222.436934476 Force two-norm initial, final = 0.474037 9.79375e-11 Force max component initial, final = 0.363653 8.05937e-11 Final line search alpha, max atom move = 1 8.05937e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1425 | 7.1425 | 7.1425 | 0.0 | 89.80 Neigh | 0.043197 | 0.043197 | 0.043197 | 0.0 | 0.54 Comm | 0.14436 | 0.14436 | 0.14436 | 0.0 | 1.81 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0015333 | 0.0015333 | 0.0015333 | 0.0 | 0.02 Other | | 0.6224 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 813921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813921 -222.39357 -222.39357 36.124406 114.90525 -153.63702 147.10498 -222.39357 0 814000 -222.39443 -222.39443 3.5462841 2.0272984 3.6210594 4.9904946 -222.39443 0 814100 -222.39444 -222.39444 -2.0639927 -2.5060582 -3.919848 0.2339281 -222.39444 0 814200 -222.39444 -222.39444 0.7130754 1.5344757 -0.5331634 1.1379139 -222.39444 0 814300 -222.39444 -222.39444 0.013181088 0.050332489 -0.11947277 0.10868355 -222.39444 0 814400 -222.39444 -222.39444 0.19184383 -0.033592593 0.22377203 0.38535205 -222.39444 0 814500 -222.39444 -222.39444 -0.095265937 -0.08792822 -0.087115213 -0.11075438 -222.39444 0 814554 -222.39444 -222.39444 0.0083038921 -0.0024176345 0.0029788362 0.024350475 -222.39444 0 Loop time of 6.94218 on 1 procs for 633 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 = -222.393567405 -222.394441915 -222.394441915 Force two-norm initial, final = 0.540959 5.81316e-05 Force max component initial, final = 0.338843 5.36999e-05 Final line search alpha, max atom move = 1 5.36999e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0715 | 6.0715 | 6.0715 | 0.0 | 87.46 Neigh | 0.30321 | 0.30321 | 0.30321 | 0.0 | 4.37 Comm | 0.12368 | 0.12368 | 0.12368 | 0.0 | 1.78 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.02 Other | | 0.4423 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 814554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814554 -222.32166 -222.32166 78.653891 86.395256 -136.3032 285.86961 -222.32166 0 814600 -222.32404 -222.32404 -6.1751607 4.0524239 -14.383435 -8.1944709 -222.32404 0 814700 -222.32411 -222.32411 -4.2808715 -2.1411728 -11.790161 1.0887188 -222.32411 0 814800 -222.32412 -222.32412 -0.41874623 -0.14823285 -0.035593742 -1.0724121 -222.32412 0 814900 -222.32412 -222.32412 0.028010715 0.17995001 -0.046634806 -0.049283063 -222.32412 0 815000 -222.32412 -222.32412 0.055982079 0.074881773 0.11293292 -0.019868456 -222.32412 0 815065 -222.32412 -222.32412 0.023701922 -0.0038172164 0.029663937 0.045259044 -222.32412 0 Loop time of 5.90734 on 1 procs for 511 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 = -222.321661881 -222.324124027 -222.324124027 Force two-norm initial, final = 0.740612 0.000119944 Force max component initial, final = 0.630534 9.98135e-05 Final line search alpha, max atom move = 1 9.98135e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8068 | 4.8068 | 4.8068 | 0.0 | 81.37 Neigh | 0.50462 | 0.50462 | 0.50462 | 0.0 | 8.54 Comm | 0.16581 | 0.16581 | 0.16581 | 0.0 | 2.81 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.02 Other | | 0.4289 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 815065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815065 -222.22569 -222.22569 97.26224 15.654227 -116.37274 392.50524 -222.22569 0 815100 -222.22969 -222.22969 -5.6211357 -8.3431153 -7.3986326 -1.1216591 -222.22969 0 815200 -222.23007 -222.23007 0.75835507 0.76871912 0.86725118 0.63909492 -222.23007 0 815300 -222.23008 -222.23008 -0.50238371 0.28880829 -0.77037828 -1.0255811 -222.23008 0 815400 -222.23008 -222.23008 -0.58385306 0.11115647 -0.80654723 -1.0561684 -222.23008 0 815500 -222.23008 -222.23008 0.046318326 0.029333936 -0.021112939 0.13073398 -222.23008 0 815600 -222.23008 -222.23008 0.084608039 0.16039899 0.052640851 0.040784279 -222.23008 0 815700 -222.23008 -222.23008 0.01016396 0.012487014 0.01819811 -0.00019324464 -222.23008 0 815800 -222.23008 -222.23008 0.00018723212 -0.006080116 0.0022074394 0.004434373 -222.23008 0 815900 -222.23008 -222.23008 1.3862696e-06 7.5475937e-07 1.9438091e-06 1.4602402e-06 -222.23008 0 816000 -222.23008 -222.23008 -3.7333151e-09 -7.2141463e-09 -6.6662243e-09 2.6804252e-09 -222.23008 0 816028 -222.23008 -222.23008 3.1085064e-10 -3.944409e-09 1.4002144e-09 3.4767465e-09 -222.23008 0 Loop time of 10.386 on 1 procs for 963 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 = -222.225689066 -222.230076144 -222.230076144 Force two-norm initial, final = 0.928045 2.57443e-11 Force max component initial, final = 0.865901 8.70427e-12 Final line search alpha, max atom move = 1 8.70427e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.008 | 9.008 | 9.008 | 0.0 | 86.73 Neigh | 0.36471 | 0.36471 | 0.36471 | 0.0 | 3.51 Comm | 0.32196 | 0.32196 | 0.32196 | 0.0 | 3.10 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.022324 | 0.022324 | 0.022324 | 0.0 | 0.21 Other | | 0.6687 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816028 -222.11129 -222.11129 118.54076 -29.297295 -94.619287 479.53887 -222.11129 0 816100 -222.11743 -222.11743 -3.2986041 -3.3452157 -2.5335449 -4.0170517 -222.11743 0 816200 -222.11756 -222.11756 0.62391919 -0.0061811756 2.1617546 -0.28381586 -222.11756 0 816300 -222.11756 -222.11756 0.24973569 0.19794439 0.064154342 0.48710835 -222.11756 0 816400 -222.11756 -222.11756 -0.17338255 0.76726226 -0.29011016 -0.99729977 -222.11756 0 816500 -222.11756 -222.11756 -0.071697921 -0.12295826 -0.063016917 -0.029118586 -222.11756 0 816600 -222.11756 -222.11756 0.04457923 0.082476531 0.11465256 -0.063391404 -222.11756 0 816675 -222.11756 -222.11756 -0.0023952542 -0.0072223997 0.0034712087 -0.0034345717 -222.11756 0 Loop time of 6.98867 on 1 procs for 647 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.111292168 -222.117556354 -222.117556354 Force two-norm initial, final = 1.10993 3.43922e-05 Force max component initial, final = 1.05816 1.59441e-05 Final line search alpha, max atom move = 1 1.59441e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9467 | 5.9467 | 5.9467 | 0.0 | 85.09 Neigh | 0.27015 | 0.27015 | 0.27015 | 0.0 | 3.87 Comm | 0.22224 | 0.22224 | 0.22224 | 0.0 | 3.18 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0019007 | 0.0019007 | 0.0019007 | 0.0 | 0.03 Other | | 0.5475 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 90 Dangerous builds = 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 : 816675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816675 -221.98667 -221.98667 132.25728 -65.938938 -73.352642 536.06341 -221.98667 0 816700 -221.99361 -221.99361 8.969311 4.9090597 1.9950263 20.003847 -221.99361 0 816800 -221.99419 -221.99419 3.3380621 1.8835542 11.391077 -3.2604451 -221.99419 0 816900 -221.9942 -221.9942 -0.0002466817 0.70601627 -1.1922433 0.485487 -221.9942 0 817000 -221.9942 -221.9942 -0.028361473 0.0049103272 0.027496754 -0.1174915 -221.9942 0 817100 -221.9942 -221.9942 -5.0951145e-06 0.01293701 -0.010054123 -0.002898173 -221.9942 0 817200 -221.9942 -221.9942 0.00036901685 0.00058964486 0.00077305219 -0.0002556465 -221.9942 0 817281 -221.9942 -221.9942 -2.3240262e-07 3.4448385e-07 3.89009e-07 -1.4307007e-06 -221.9942 0 Loop time of 6.62521 on 1 procs for 606 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 = -221.986671546 -221.994202941 -221.994202941 Force two-norm initial, final = 1.23527 1.18474e-08 Force max component initial, final = 1.18325 3.15737e-09 Final line search alpha, max atom move = 1 3.15737e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7773 | 5.7773 | 5.7773 | 0.0 | 87.20 Neigh | 0.39845 | 0.39845 | 0.39845 | 0.0 | 6.01 Comm | 0.14266 | 0.14266 | 0.14266 | 0.0 | 2.15 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.02 Other | | 0.3054 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 95 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 : 817281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817281 -221.85967 -221.85967 137.79333 -92.112473 -54.820392 560.31287 -221.85967 0 817300 -221.86653 -221.86653 36.542729 -12.223373 137.25427 -15.402707 -221.86653 0 817400 -221.86762 -221.86762 -1.0116592 -4.2278207 0.32860216 0.86424087 -221.86762 0 817500 -221.86763 -221.86763 -0.079211225 -0.37640627 -0.2970516 0.43582419 -221.86763 0 817600 -221.86763 -221.86763 0.14165309 0.31399446 -0.21273315 0.32369797 -221.86763 0 817700 -221.86763 -221.86763 0.036856567 0.044850968 0.064655321 0.0010634112 -221.86763 0 817763 -221.86763 -221.86763 -0.0020806199 -0.00068858969 -0.0019539524 -0.0035993177 -221.86763 0 Loop time of 5.39307 on 1 procs for 482 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.85966869 -221.867628157 -221.867628157 Force two-norm initial, final = 1.2923 9.9577e-06 Force max component initial, final = 1.23722 7.94621e-06 Final line search alpha, max atom move = 1 7.94621e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4424 | 4.4424 | 4.4424 | 0.0 | 82.37 Neigh | 0.49001 | 0.49001 | 0.49001 | 0.0 | 9.09 Comm | 0.18418 | 0.18418 | 0.18418 | 0.0 | 3.42 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.02 Other | | 0.2753 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 817763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817763 -221.73655 -221.73655 136.15392 -107.2169 -39.593668 555.27233 -221.73655 0 817800 -221.74361 -221.74361 22.032435 19.983484 16.479521 29.6343 -221.74361 0 817900 -221.74412 -221.74412 -5.8150575 -18.046215 -0.4903531 1.0913957 -221.74412 0 818000 -221.74415 -221.74415 -2.4537849 -2.3393897 -5.4480519 0.42608702 -221.74415 0 818100 -221.74415 -221.74415 0.18026802 0.056972565 0.3529195 0.13091201 -221.74415 0 818200 -221.74415 -221.74415 0.0082348912 -0.016062507 0.013749267 0.027017915 -221.74415 0 818300 -221.74415 -221.74415 0.021148518 0.047987235 0.0058683019 0.0095900176 -221.74415 0 818400 -221.74415 -221.74415 0.0052186536 0.00065168783 0.013589689 0.0014145835 -221.74415 0 818500 -221.74415 -221.74415 -0.00030216136 -0.0003888837 -0.00021771523 -0.00029988516 -221.74415 0 818582 -221.74415 -221.74415 1.4305132e-07 -2.5014101e-07 -2.950813e-07 9.7437628e-07 -221.74415 0 Loop time of 9.10722 on 1 procs for 819 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.736546883 -221.744153238 -221.744153238 Force two-norm initial, final = 1.28366 2.96029e-09 Force max component initial, final = 1.22656 2.15202e-09 Final line search alpha, max atom move = 1 2.15202e-09 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6612 | 7.6612 | 7.6612 | 0.0 | 84.12 Neigh | 0.59122 | 0.59122 | 0.59122 | 0.0 | 6.49 Comm | 0.19173 | 0.19173 | 0.19173 | 0.0 | 2.11 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0016415 | 0.0016415 | 0.0016415 | 0.0 | 0.02 Other | | 0.6612 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 818582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818582 -221.72941 -221.72941 15.561104 0.7916162 -17.891964 63.783661 -221.72941 0 818600 -221.72949 -221.72949 2.202689 -5.5539428 15.116632 -2.9546224 -221.72949 0 818700 -221.72951 -221.72951 -0.84785037 0.38823972 -1.0870681 -1.8447227 -221.72951 0 818800 -221.72951 -221.72951 -0.071682438 0.34082234 -0.12148454 -0.43438512 -221.72951 0 818900 -221.72951 -221.72951 -0.054600298 0.12472674 0.075232368 -0.36376 -221.72951 0 819000 -221.72951 -221.72951 -0.02299017 0.0047501408 -0.035322755 -0.038397896 -221.72951 0 819080 -221.72951 -221.72951 -0.0065365291 0.00066531055 -0.0097194874 -0.01055541 -221.72951 0 Loop time of 5.17329 on 1 procs for 498 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.72940753 -221.729510561 -221.729510561 Force two-norm initial, final = 0.149774 3.45029e-05 Force max component initial, final = 0.140949 2.3325e-05 Final line search alpha, max atom move = 1 2.3325e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6608 | 4.6608 | 4.6608 | 0.0 | 90.09 Neigh | 0.093335 | 0.093335 | 0.093335 | 0.0 | 1.80 Comm | 0.15916 | 0.15916 | 0.15916 | 0.0 | 3.08 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.02 Other | | 0.2589 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 819080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819080 -221.60602 -221.60602 130.3148 -111.09428 -30.511514 532.55018 -221.60602 0 819100 -221.61205 -221.61205 63.685486 -82.621388 179.74886 93.928989 -221.61205 0 819200 -221.61282 -221.61282 -3.2099275 -3.9816974 -2.2412242 -3.4068609 -221.61282 0 819300 -221.61284 -221.61284 -0.5232241 -0.71315214 -1.202656 0.34613587 -221.61284 0 819400 -221.61284 -221.61284 0.18202284 0.065210994 0.20887811 0.27197943 -221.61284 0 819500 -221.61284 -221.61284 -0.027526727 0.010580754 -0.0012940445 -0.09186689 -221.61284 0 819600 -221.61284 -221.61284 0.00026800645 -0.037299578 -0.035009284 0.073112881 -221.61284 0 819700 -221.61284 -221.61284 0.012366621 0.014814502 0.022608424 -0.00032306213 -221.61284 0 819800 -221.61284 -221.61284 -0.00082940795 -0.00064817117 -0.00040994732 -0.0014301054 -221.61284 0 819900 -221.61284 -221.61284 -0.00048507385 -0.00050063284 -0.00043402092 -0.0005205678 -221.61284 0 820000 -221.61284 -221.61284 -5.3914066e-07 -1.1612061e-05 7.4520043e-06 2.5426344e-06 -221.61284 0 820100 -221.61284 -221.61284 -1.0290041e-07 4.9070178e-08 -2.1928787e-07 -1.3848355e-07 -221.61284 0 820200 -221.61284 -221.61284 -3.7754899e-09 3.462935e-09 6.1946653e-09 -2.098407e-08 -221.61284 0 820213 -221.61284 -221.61284 1.9242321e-08 5.0605418e-10 4.6906596e-08 1.0314313e-08 -221.61284 0 Loop time of 12.1818 on 1 procs for 1133 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.606017828 -221.612840781 -221.612840781 Force two-norm initial, final = 1.23328 1.08846e-10 Force max component initial, final = 1.17689 1.03693e-10 Final line search alpha, max atom move = 1 1.03693e-10 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.56 | 10.56 | 10.56 | 0.0 | 86.69 Neigh | 0.57574 | 0.57574 | 0.57574 | 0.0 | 4.73 Comm | 0.31954 | 0.31954 | 0.31954 | 0.0 | 2.62 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0022335 | 0.0022335 | 0.0022335 | 0.0 | 0.02 Other | | 0.7239 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 820213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820213 -221.50247 -221.50247 111.18253 -122.19261 -24.402159 480.14236 -221.50247 0 820300 -221.50786 -221.50786 2.8078899 5.8248505 7.344001 -4.7451817 -221.50786 0 820400 -221.50794 -221.50794 -0.183954 -0.17600184 -0.21345237 -0.16240778 -221.50794 0 820500 -221.50794 -221.50794 -0.018640563 -0.0083434937 -0.016013128 -0.031565068 -221.50794 0 820557 -221.50794 -221.50794 0.018080797 0.016834685 0.038776128 -0.0013684231 -221.50794 0 Loop time of 3.86137 on 1 procs for 344 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 = -221.502471872 -221.507937646 -221.507937646 Force two-norm initial, final = 1.12206 0.00012168 Force max component initial, final = 1.06149 8.57493e-05 Final line search alpha, max atom move = 1 8.57493e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2606 | 3.2606 | 3.2606 | 0.0 | 84.44 Neigh | 0.32105 | 0.32105 | 0.32105 | 0.0 | 8.31 Comm | 0.1135 | 0.1135 | 0.1135 | 0.0 | 2.94 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.02 Other | | 0.1652 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 820557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820557 -221.41341 -221.41341 95.407724 -114.05472 -17.721547 417.99943 -221.41341 0 820600 -221.41732 -221.41732 12.660976 27.008927 -36.932165 47.906165 -221.41732 0 820700 -221.4175 -221.4175 0.52304478 -0.063429913 1.4591416 0.17342269 -221.4175 0 820800 -221.4175 -221.4175 -0.011616966 -0.21361108 0.18342095 -0.0046607667 -221.4175 0 820900 -221.4175 -221.4175 -0.0088476239 0.098970558 -0.11250938 -0.013004053 -221.4175 0 821000 -221.4175 -221.4175 0.0017522494 0.00020802308 -0.0036130542 0.0086617793 -221.4175 0 821100 -221.4175 -221.4175 0.00065083102 0.0035205336 0.0028874085 -0.0044554491 -221.4175 0 821200 -221.4175 -221.4175 7.1015323e-05 -0.00061353418 0.00064796861 0.00017861154 -221.4175 0 821285 -221.4175 -221.4175 -7.2430007e-05 -7.4429101e-05 -3.1002045e-05 -0.00011185887 -221.4175 0 Loop time of 7.77222 on 1 procs for 728 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 = -221.413409231 -221.417498967 -221.417498967 Force two-norm initial, final = 0.980517 3.11529e-07 Force max component initial, final = 0.924424 2.47361e-07 Final line search alpha, max atom move = 1 2.47361e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8902 | 6.8902 | 6.8902 | 0.0 | 88.65 Neigh | 0.27165 | 0.27165 | 0.27165 | 0.0 | 3.50 Comm | 0.15082 | 0.15082 | 0.15082 | 0.0 | 1.94 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0014472 | 0.0014472 | 0.0014472 | 0.0 | 0.02 Other | | 0.4579 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821285 -221.33985 -221.33985 71.166514 -113.13676 -17.778267 344.41457 -221.33985 0 821300 -221.34223 -221.34223 -17.434121 1.9877446 -26.893979 -27.396127 -221.34223 0 821400 -221.34261 -221.34261 1.0903249 0.84498196 2.6293279 -0.20333498 -221.34261 0 821500 -221.34261 -221.34261 0.12659866 -0.17196271 0.63924415 -0.087485473 -221.34261 0 821600 -221.34261 -221.34261 0.093591693 0.0023297498 -0.063164807 0.34161014 -221.34261 0 821700 -221.34261 -221.34261 -0.35523432 0.043863037 -0.26878687 -0.84077913 -221.34261 0 821800 -221.34261 -221.34261 -0.019161855 -0.11684695 -0.037300228 0.096661616 -221.34261 0 821900 -221.34261 -221.34261 -0.0062994995 0.014012552 -0.017251776 -0.015659275 -221.34261 0 822000 -221.34261 -221.34261 -0.00057945631 0.0015838122 0.0010712618 -0.0043934429 -221.34261 0 822100 -221.34261 -221.34261 0.00033594401 0.0007003046 3.1763052e-05 0.00027576437 -221.34261 0 822154 -221.34261 -221.34261 -2.8579312e-05 -3.1218364e-05 -2.9943776e-05 -2.4575795e-05 -221.34261 0 Loop time of 9.30257 on 1 procs for 869 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.339847552 -221.342608482 -221.342608482 Force two-norm initial, final = 0.82001 1.57846e-07 Force max component initial, final = 0.761923 6.90882e-08 Final line search alpha, max atom move = 1 6.90882e-08 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1198 | 8.1198 | 8.1198 | 0.0 | 87.29 Neigh | 0.24598 | 0.24598 | 0.24598 | 0.0 | 2.64 Comm | 0.29524 | 0.29524 | 0.29524 | 0.0 | 3.17 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0020344 | 0.0020344 | 0.0020344 | 0.0 | 0.02 Other | | 0.6392 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 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 : 822154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822154 -221.28255 -221.28255 52.510662 -81.584018 -12.936781 252.05279 -221.28255 0 822200 -221.28409 -221.28409 -2.163331 -9.9635985 -4.15507 7.6286756 -221.28409 0 822300 -221.28421 -221.28421 0.93832361 2.4618455 1.3634913 -1.010366 -221.28421 0 822400 -221.28421 -221.28421 -0.08164004 -0.22001184 -0.040216896 0.015308612 -221.28421 0 822500 -221.28421 -221.28421 0.039374703 0.043476459 0.035936827 0.038710822 -221.28421 0 822600 -221.28421 -221.28421 -0.022902184 -0.01114882 -0.03618175 -0.021375983 -221.28421 0 822700 -221.28421 -221.28421 0.00035300298 0.0004166899 0.00037223328 0.00027008577 -221.28421 0 822800 -221.28421 -221.28421 -8.754026e-06 -5.2512632e-05 1.5401407e-05 1.0849147e-05 -221.28421 0 822809 -221.28421 -221.28421 -3.0324687e-05 -2.9272153e-05 -3.3561941e-05 -2.8139966e-05 -221.28421 0 Loop time of 7.36257 on 1 procs for 655 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 = -221.282551047 -221.284213825 -221.284213825 Force two-norm initial, final = 0.600918 1.22899e-07 Force max component initial, final = 0.557734 7.42778e-08 Final line search alpha, max atom move = 1 7.42778e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1287 | 6.1287 | 6.1287 | 0.0 | 83.24 Neigh | 0.43782 | 0.43782 | 0.43782 | 0.0 | 5.95 Comm | 0.16506 | 0.16506 | 0.16506 | 0.0 | 2.24 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 0.02 Other | | 0.6294 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 822809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822809 -221.24185 -221.24185 33.390741 -61.489767 -10.34586 172.00785 -221.24185 0 822900 -221.24263 -221.24263 -1.1657545 -0.12298215 -0.98166119 -2.39262 -221.24263 0 823000 -221.24264 -221.24264 -0.47200799 -0.3899945 -0.55176916 -0.47426031 -221.24264 0 823100 -221.24264 -221.24264 1.1204433 1.1401632 0.9569759 1.2641909 -221.24264 0 823200 -221.24264 -221.24264 -0.14056532 1.0023667 -0.60939328 -0.8146694 -221.24264 0 823300 -221.24264 -221.24264 0.022134002 0.0053828218 0.00073541482 0.060283768 -221.24264 0 823400 -221.24264 -221.24264 -0.0019509529 -0.0016581099 -0.0030361941 -0.0011585547 -221.24264 0 823500 -221.24264 -221.24264 -1.1675049e-05 5.8168006e-06 1.7281205e-05 -5.8123152e-05 -221.24264 0 823600 -221.24264 -221.24264 -7.9839651e-08 -1.0450953e-07 -1.1450065e-07 -2.0508767e-08 -221.24264 0 823673 -221.24264 -221.24264 3.226484e-08 2.2355314e-08 1.6417503e-08 5.8021702e-08 -221.24264 0 Loop time of 9.29072 on 1 procs for 864 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 = -221.24184669 -221.242642734 -221.242642734 Force two-norm initial, final = 0.41491 1.43744e-10 Force max component initial, final = 0.380697 1.28412e-10 Final line search alpha, max atom move = 1 1.28412e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1158 | 8.1158 | 8.1158 | 0.0 | 87.35 Neigh | 0.31786 | 0.31786 | 0.31786 | 0.0 | 3.42 Comm | 0.11527 | 0.11527 | 0.11527 | 0.0 | 1.24 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0018346 | 0.0018346 | 0.0018346 | 0.0 | 0.02 Other | | 0.7397 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 823673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823673 -221.21781 -221.21781 14.111618 -40.318678 -8.4086398 91.062173 -221.21781 0 823700 -221.21804 -221.21804 2.5699664 6.424267 4.1168625 -2.8312304 -221.21804 0 823800 -221.21805 -221.21805 0.099948287 -0.098119826 2.148679 -1.7507143 -221.21805 0 823900 -221.21805 -221.21805 0.03753633 -0.547068 0.55757659 0.1021004 -221.21805 0 824000 -221.21805 -221.21805 0.043828271 -0.26328882 0.19947379 0.19529984 -221.21805 0 824100 -221.21805 -221.21805 -0.00049863169 -0.0026976938 0.012166899 -0.0109651 -221.21805 0 824200 -221.21805 -221.21805 -0.0079306942 -0.011332589 -0.0089692473 -0.0034902461 -221.21805 0 824300 -221.21805 -221.21805 -0.00010633343 -4.1440793e-05 -0.00023659655 -4.0962938e-05 -221.21805 0 824400 -221.21805 -221.21805 -1.833925e-07 -2.5474229e-07 -3.9415124e-07 9.8716046e-08 -221.21805 0 824500 -221.21805 -221.21805 1.8694688e-09 -5.4328544e-09 -1.335961e-08 2.4400871e-08 -221.21805 0 824600 -221.21805 -221.21805 1.8401886e-09 2.7458851e-09 4.4520497e-09 -1.677369e-09 -221.21805 0 824700 -221.21805 -221.21805 -2.8001444e-10 2.0923166e-10 -4.8389924e-10 -5.6537572e-10 -221.21805 0 824765 -221.21805 -221.21805 -1.8335776e-09 -6.14076e-10 -1.0092282e-09 -3.8774286e-09 -221.21805 0 Loop time of 11.5922 on 1 procs for 1092 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 = -221.217812801 -221.218052578 -221.218052578 Force two-norm initial, final = 0.227059 9.18533e-12 Force max component initial, final = 0.201569 8.58258e-12 Final line search alpha, max atom move = 1 8.58258e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.29 | 10.29 | 10.29 | 0.0 | 88.77 Neigh | 0.13145 | 0.13145 | 0.13145 | 0.0 | 1.13 Comm | 0.24366 | 0.24366 | 0.24366 | 0.0 | 2.10 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.022811 | 0.022811 | 0.022811 | 0.0 | 0.20 Other | | 0.9038 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 824765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824765 -221.21085 -221.21085 8.1825673 -1.5883633 -6.0954031 32.231468 -221.21085 0 824800 -221.21089 -221.21089 0.64441678 0.80445837 -0.060124 1.188916 -221.21089 0 824900 -221.21089 -221.21089 0.15371406 -0.15200161 0.19354534 0.41959845 -221.21089 0 825000 -221.21089 -221.21089 0.086229224 -0.16988466 0.22075258 0.20781976 -221.21089 0 825100 -221.21089 -221.21089 -0.33653726 -0.08618162 -0.34609185 -0.5773383 -221.21089 0 825200 -221.21089 -221.21089 -0.012778995 0.00082385225 -0.050832217 0.01167138 -221.21089 0 825300 -221.21089 -221.21089 0.0060818052 0.0048697386 0.0064419538 0.0069337232 -221.21089 0 825359 -221.21089 -221.21089 -8.3935452e-05 0.00080264492 -0.00060845415 -0.00044599712 -221.21089 0 Loop time of 6.30166 on 1 procs for 594 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.210851853 -221.210887701 -221.210887701 Force two-norm initial, final = 0.0749615 2.46926e-06 Force max component initial, final = 0.0713495 1.77683e-06 Final line search alpha, max atom move = 1 1.77683e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5436 | 5.5436 | 5.5436 | 0.0 | 87.97 Neigh | 0.071493 | 0.071493 | 0.071493 | 0.0 | 1.13 Comm | 0.14121 | 0.14121 | 0.14121 | 0.0 | 2.24 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.021581 | 0.021581 | 0.021581 | 0.0 | 0.34 Other | | 0.5236 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 825359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825359 -221.222 -221.222 1.2208126 35.473827 -3.5001877 -28.311202 -221.222 0 825400 -221.22204 -221.22204 1.1399821 -0.28648718 1.1627238 2.5437097 -221.22204 0 825500 -221.22205 -221.22205 -0.33240731 -0.088062943 -0.74754186 -0.16161711 -221.22205 0 825600 -221.22205 -221.22205 0.038383998 -0.25118158 0.028688654 0.33764492 -221.22205 0 825700 -221.22205 -221.22205 0.058209981 0.0044259958 0.16174493 0.0084590228 -221.22205 0 825800 -221.22205 -221.22205 -0.0053081914 -0.016868659 0.015714738 -0.014770654 -221.22205 0 825883 -221.22205 -221.22205 0.00101897 0.00097697063 0.00054124236 0.0015386971 -221.22205 0 Loop time of 5.52599 on 1 procs for 524 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 = -221.222003209 -221.222045552 -221.222045552 Force two-norm initial, final = 0.103339 4.2286e-06 Force max component initial, final = 0.0785292 3.40632e-06 Final line search alpha, max atom move = 1 3.40632e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9675 | 4.9675 | 4.9675 | 0.0 | 89.89 Neigh | 0.030405 | 0.030405 | 0.030405 | 0.0 | 0.55 Comm | 0.10233 | 0.10233 | 0.10233 | 0.0 | 1.85 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.021399 | 0.021399 | 0.021399 | 0.0 | 0.39 Other | | 0.4042 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 825883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825883 -221.25101 -221.25101 -18.922432 49.196343 3.7130564 -109.6767 -221.25101 0 825900 -221.25133 -221.25133 -10.406756 -20.205719 -16.403181 5.3886334 -221.25133 0 826000 -221.25137 -221.25137 2.2990233 1.7986676 1.2053678 3.8930346 -221.25137 0 826100 -221.25138 -221.25138 -0.43880896 -0.16082499 -1.4493428 0.29374087 -221.25138 0 826200 -221.25138 -221.25138 -0.20114272 -0.012410691 -0.58079724 -0.010220244 -221.25138 0 826300 -221.25138 -221.25138 -0.10097295 -0.55242708 0.1380934 0.11141484 -221.25138 0 826400 -221.25138 -221.25138 0.26061678 0.50502825 0.10506124 0.17176086 -221.25138 0 826500 -221.25138 -221.25138 -0.0022736102 -0.0020956592 -0.078641179 0.073916008 -221.25138 0 826600 -221.25138 -221.25138 0.0011994429 0.011933487 -0.0090229385 0.00068778078 -221.25138 0 826700 -221.25138 -221.25138 7.8692047e-06 0.0035160032 -0.0061355742 0.0026431786 -221.25138 0 826800 -221.25138 -221.25138 1.1456985e-05 -1.6203274e-05 -0.00022347348 0.00027404771 -221.25138 0 826900 -221.25138 -221.25138 -1.6635587e-07 -2.5970502e-06 1.5337802e-06 5.6420244e-07 -221.25138 0 827000 -221.25138 -221.25138 5.8105591e-09 1.9483992e-09 5.6156856e-09 9.8675926e-09 -221.25138 0 827082 -221.25138 -221.25138 2.8151247e-08 -4.7010602e-08 7.019659e-08 6.1267751e-08 -221.25138 0 Loop time of 12.6026 on 1 procs for 1199 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 = -221.251009285 -221.25137984 -221.25137984 Force two-norm initial, final = 0.272963 2.35276e-10 Force max component initial, final = 0.242792 1.55387e-10 Final line search alpha, max atom move = 1 1.55387e-10 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.419 | 11.419 | 11.419 | 0.0 | 90.61 Neigh | 0.14202 | 0.14202 | 0.14202 | 0.0 | 1.13 Comm | 0.24579 | 0.24579 | 0.24579 | 0.0 | 1.95 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.00 Modify | 0.043233 | 0.043233 | 0.043233 | 0.0 | 0.34 Other | | 0.7525 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 827082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827082 -221.29644 -221.29644 -50.448739 51.882648 4.4736091 -207.70247 -221.29644 0 827100 -221.29737 -221.29737 -4.915548 -2.7666269 -6.9811436 -4.9988734 -221.29737 0 827200 -221.29754 -221.29754 3.1221093 5.935283 1.1776194 2.2534254 -221.29754 0 827300 -221.29756 -221.29756 0.63420578 1.1583667 0.18718087 0.55706973 -221.29756 0 827400 -221.29756 -221.29756 0.030047543 -0.57569074 0.42462596 0.24120741 -221.29756 0 827500 -221.29756 -221.29756 -0.08838872 -0.13509192 -0.023884214 -0.10619003 -221.29756 0 827600 -221.29756 -221.29756 -0.055660821 -0.064674096 -0.053172958 -0.04913541 -221.29756 0 827700 -221.29756 -221.29756 -0.036696604 -0.08221135 0.0056190709 -0.033497532 -221.29756 0 827800 -221.29756 -221.29756 0.001919453 0.0020699321 0.0038088248 -0.00012039777 -221.29756 0 827900 -221.29756 -221.29756 0.00063011554 -0.0012021905 0.0024693697 0.00062316745 -221.29756 0 828000 -221.29756 -221.29756 5.9780808e-05 1.0554255e-05 0.00020501702 -3.6228847e-05 -221.29756 0 828100 -221.29756 -221.29756 6.1969717e-08 -3.5022823e-09 1.6167328e-07 2.7738148e-08 -221.29756 0 828200 -221.29756 -221.29756 1.9860004e-08 2.8599212e-08 3.7801392e-09 2.7200662e-08 -221.29756 0 828291 -221.29756 -221.29756 2.4000276e-10 6.3001941e-10 3.0651353e-09 -2.9751464e-09 -221.29756 0 Loop time of 13.0419 on 1 procs for 1209 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.296436327 -221.297562978 -221.297562978 Force two-norm initial, final = 0.484044 9.80161e-12 Force max component initial, final = 0.459756 6.78374e-12 Final line search alpha, max atom move = 1 6.78374e-12 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.746 | 11.746 | 11.746 | 0.0 | 90.06 Neigh | 0.27138 | 0.27138 | 0.27138 | 0.0 | 2.08 Comm | 0.28905 | 0.28905 | 0.28905 | 0.0 | 2.22 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.0027583 | 0.0027583 | 0.0027583 | 0.0 | 0.02 Other | | 0.7327 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828291 -221.35819 -221.35819 -60.509801 82.978406 11.293905 -275.80171 -221.35819 0 828300 -221.35964 -221.35964 -170.46585 -199.07417 -151.5723 -160.75107 -221.35964 0 828400 -221.36022 -221.36022 -1.2359758 -0.22534244 -2.0640109 -1.4185741 -221.36022 0 828500 -221.36023 -221.36023 0.13883408 0.0038580208 0.16177063 0.25087358 -221.36023 0 828600 -221.36023 -221.36023 0.3817548 0.17446331 0.2567763 0.7140248 -221.36023 0 828700 -221.36023 -221.36023 -0.001438795 0.00046309513 -0.0066571537 0.0018776737 -221.36023 0 828800 -221.36023 -221.36023 0.0014567588 0.005220218 -0.0051955837 0.004345642 -221.36023 0 828900 -221.36023 -221.36023 4.6425478e-05 6.408968e-05 4.5203659e-05 2.9983096e-05 -221.36023 0 828955 -221.36023 -221.36023 -1.7308275e-05 4.3108872e-05 -5.1547118e-05 -4.348658e-05 -221.36023 0 Loop time of 7.30414 on 1 procs for 664 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 = -221.358194434 -221.360226113 -221.360226113 Force two-norm initial, final = 0.651304 1.84644e-07 Force max component initial, final = 0.610367 1.14056e-07 Final line search alpha, max atom move = 1 1.14056e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3114 | 6.3114 | 6.3114 | 0.0 | 86.41 Neigh | 0.32618 | 0.32618 | 0.32618 | 0.0 | 4.47 Comm | 0.17348 | 0.17348 | 0.17348 | 0.0 | 2.38 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.001502 | 0.001502 | 0.001502 | 0.0 | 0.02 Other | | 0.4913 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 828955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828955 -221.43637 -221.43637 -77.163461 96.780562 14.345564 -342.61651 -221.43637 0 829000 -221.43922 -221.43922 -7.9768186 -17.296765 6.7134698 -13.347161 -221.43922 0 829100 -221.43935 -221.43935 0.8702452 1.0315874 0.051949867 1.5271983 -221.43935 0 829200 -221.43936 -221.43936 -0.52371802 -0.41736022 0.215658 -1.3694518 -221.43936 0 829300 -221.43936 -221.43936 0.82357754 1.4884595 0.36103514 0.62123801 -221.43936 0 829400 -221.43936 -221.43936 -0.17884732 -0.28847566 -0.17485068 -0.07321561 -221.43936 0 829500 -221.43936 -221.43936 -0.033514528 -0.024840973 -0.015473792 -0.060228819 -221.43936 0 829600 -221.43936 -221.43936 -0.024358789 -0.025105891 -0.017938107 -0.030032369 -221.43936 0 829700 -221.43936 -221.43936 0.0011005595 -0.00324053 0.0050755241 0.0014666844 -221.43936 0 829707 -221.43936 -221.43936 -0.0022327115 -0.0027592871 -0.0014938583 -0.0024449892 -221.43936 0 Loop time of 8.35499 on 1 procs for 752 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.436373136 -221.4393581 -221.4393581 Force two-norm initial, final = 0.805458 1.00295e-05 Force max component initial, final = 0.758039 6.10249e-06 Final line search alpha, max atom move = 1 6.10249e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.234 | 7.234 | 7.234 | 0.0 | 86.58 Neigh | 0.38987 | 0.38987 | 0.38987 | 0.0 | 4.67 Comm | 0.20618 | 0.20618 | 0.20618 | 0.0 | 2.47 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 0.02 Other | | 0.5229 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 829707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829707 -221.52949 -221.52949 -84.849404 122.02343 21.814636 -398.38628 -221.52949 0 829800 -221.53357 -221.53357 -3.9936355 -1.7245453 -4.0414985 -6.2148627 -221.53357 0 829900 -221.53365 -221.53365 -0.33601855 -0.93462154 0.3138525 -0.38728661 -221.53365 0 830000 -221.53365 -221.53365 -0.2630083 0.073113977 -1.2277111 0.36557219 -221.53365 0 830100 -221.53365 -221.53365 -0.009850562 -0.044575843 0.067144468 -0.052120311 -221.53365 0 830200 -221.53365 -221.53365 0.00096929116 -0.0028246325 -0.00091576456 0.0066482705 -221.53365 0 830300 -221.53365 -221.53365 4.1740999e-05 0.00010047552 2.8869088e-05 -4.12161e-06 -221.53365 0 830400 -221.53365 -221.53365 4.5816239e-06 1.3234809e-05 4.179127e-06 -3.6690646e-06 -221.53365 0 830500 -221.53365 -221.53365 -1.6823363e-08 -4.7759128e-09 -1.0907222e-08 -3.4786956e-08 -221.53365 0 830563 -221.53365 -221.53365 -1.0188474e-09 -2.1440202e-09 -1.1778268e-09 2.653046e-10 -221.53365 0 Loop time of 9.03338 on 1 procs for 856 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.529485382 -221.533646544 -221.533646544 Force two-norm initial, final = 0.943021 9.39665e-12 Force max component initial, final = 0.881188 4.7401e-12 Final line search alpha, max atom move = 1 4.7401e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7523 | 7.7523 | 7.7523 | 0.0 | 85.82 Neigh | 0.48825 | 0.48825 | 0.48825 | 0.0 | 5.40 Comm | 0.12065 | 0.12065 | 0.12065 | 0.0 | 1.34 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0019438 | 0.0019438 | 0.0019438 | 0.0 | 0.02 Other | | 0.67 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 830563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830563 -221.63639 -221.63639 -104.39569 113.07702 24.896071 -451.16015 -221.63639 0 830600 -221.64148 -221.64148 30.373122 42.712273 34.416566 13.990526 -221.64148 0 830700 -221.6418 -221.6418 -4.7685951 -10.646748 -5.4680957 1.8090584 -221.6418 0 830800 -221.64183 -221.64183 2.6201848 1.9753001 2.5578839 3.3273705 -221.64183 0 830900 -221.64183 -221.64183 -0.69309522 -1.0673585 0.59984086 -1.611768 -221.64183 0 831000 -221.64183 -221.64183 0.26542255 0.4142985 0.15589613 0.22607301 -221.64183 0 831100 -221.64183 -221.64183 0.30675248 0.097805535 0.40402452 0.41842739 -221.64183 0 831200 -221.64183 -221.64183 0.14421455 0.36531421 0.07735816 -0.010028702 -221.64183 0 831300 -221.64183 -221.64183 0.098724094 0.10081684 0.028533356 0.16682209 -221.64183 0 831400 -221.64183 -221.64183 0.001987901 0.0064702234 0.0053126523 -0.0058191728 -221.64183 0 831469 -221.64183 -221.64183 -0.0019878239 0.0030737572 -0.0070869271 -0.0019503018 -221.64183 0 Loop time of 9.93412 on 1 procs for 906 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.636391479 -221.641834406 -221.641834406 Force two-norm initial, final = 1.05362 1.76493e-05 Force max component initial, final = 0.997599 1.5666e-05 Final line search alpha, max atom move = 1 1.5666e-05 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1076 | 8.1076 | 8.1076 | 0.0 | 81.61 Neigh | 0.94331 | 0.94331 | 0.94331 | 0.0 | 9.50 Comm | 0.29495 | 0.29495 | 0.29495 | 0.0 | 2.97 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.0020337 | 0.0020337 | 0.0020337 | 0.0 | 0.02 Other | | 0.5859 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 244 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 : 831469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831469 -221.75421 -221.75421 -120.1598 99.713354 30.721689 -490.91443 -221.75421 0 831500 -221.76042 -221.76042 1.6203346 5.7921476 -10.035812 9.1046686 -221.76042 0 831600 -221.76082 -221.76082 2.5569612 -2.4824741 4.3145895 5.8387682 -221.76082 0 831700 -221.76082 -221.76082 -0.36325611 -0.42616843 -0.41911584 -0.24448405 -221.76082 0 831800 -221.76082 -221.76082 -0.2288085 0.044798256 -0.13847674 -0.59274701 -221.76082 0 831900 -221.76082 -221.76082 0.002888037 0.043752315 0.10672509 -0.14181329 -221.76082 0 832000 -221.76082 -221.76082 0.040709606 0.010457213 0.049688903 0.061982703 -221.76082 0 832100 -221.76082 -221.76082 -0.0089688304 -0.025658814 -0.0061185189 0.0048708419 -221.76082 0 832170 -221.76082 -221.76082 0.0041622072 0.005631243 0.00074123049 0.006114148 -221.76082 0 Loop time of 7.29179 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.754207609 -221.760824185 -221.760824185 Force two-norm initial, final = 1.13602 2.06533e-05 Force max component initial, final = 1.08512 1.35163e-05 Final line search alpha, max atom move = 1 1.35163e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0372 | 6.0372 | 6.0372 | 0.0 | 82.79 Neigh | 0.44572 | 0.44572 | 0.44572 | 0.0 | 6.11 Comm | 0.18576 | 0.18576 | 0.18576 | 0.0 | 2.55 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0015066 | 0.0015066 | 0.0015066 | 0.0 | 0.02 Other | | 0.6214 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832170 -221.87964 -221.87964 -125.31387 93.026221 42.625634 -511.59345 -221.87964 0 832200 -221.88639 -221.88639 46.296883 19.297449 86.471423 33.121778 -221.88639 0 832300 -221.88701 -221.88701 -2.2201639 -0.053003747 -8.9592154 2.3517274 -221.88701 0 832400 -221.88703 -221.88703 -0.5341218 0.40394438 -2.2647773 0.25846754 -221.88703 0 832500 -221.88703 -221.88703 -0.21072061 0.45463584 -0.52122559 -0.56557209 -221.88703 0 832600 -221.88703 -221.88703 0.11545899 0.034653867 0.26539002 0.04633309 -221.88703 0 832700 -221.88703 -221.88703 -0.10830941 -0.13457193 -0.08772755 -0.10262876 -221.88703 0 832800 -221.88703 -221.88703 0.0081040714 -0.017295411 -0.0078298295 0.049437455 -221.88703 0 832900 -221.88703 -221.88703 0.0098172085 0.0097587872 0.0080716883 0.01162115 -221.88703 0 833000 -221.88703 -221.88703 0.00016060474 0.00035403775 0.00017228794 -4.4511464e-05 -221.88703 0 833100 -221.88703 -221.88703 7.4187264e-09 7.4206366e-09 1.1418944e-08 3.4165989e-09 -221.88703 0 833200 -221.88703 -221.88703 -2.0619615e-09 -2.7729268e-09 -4.2937624e-09 8.8080472e-10 -221.88703 0 833300 -221.88703 -221.88703 6.4411384e-09 9.8746617e-09 4.8778772e-09 4.5708763e-09 -221.88703 0 833301 -221.88703 -221.88703 -7.3511034e-10 2.198237e-09 -2.1582463e-09 -2.2453217e-09 -221.88703 0 Loop time of 11.7963 on 1 procs for 1131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.879637494 -221.887033607 -221.887033607 Force two-norm initial, final = 1.18138 8.96978e-12 Force max component initial, final = 1.13038 4.96184e-12 Final line search alpha, max atom move = 1 4.96184e-12 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.135 | 10.135 | 10.135 | 0.0 | 85.91 Neigh | 0.61771 | 0.61771 | 0.61771 | 0.0 | 5.24 Comm | 0.2788 | 0.2788 | 0.2788 | 0.0 | 2.36 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.022714 | 0.022714 | 0.022714 | 0.0 | 0.19 Other | | 0.742 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 168 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 : 833301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833301 -222.0078 -222.0078 -125.56247 77.459241 57.624784 -511.77143 -222.0078 0 833400 -222.0153 -222.0153 2.2128268 -12.225668 23.60696 -4.7428117 -222.0153 0 833500 -222.01542 -222.01542 -1.0266903 -0.84737362 -1.2001011 -1.0325963 -222.01542 0 833600 -222.01542 -222.01542 -0.26859237 -0.21067292 -0.36160916 -0.23349503 -222.01542 0 833700 -222.01542 -222.01542 -0.33415382 0.0064983042 -0.53790107 -0.4710587 -222.01542 0 833800 -222.01542 -222.01542 -0.10071508 -0.10046687 -0.20449405 0.0028156676 -222.01542 0 833900 -222.01542 -222.01542 -0.058051607 -0.0068597839 -0.031131726 -0.13616331 -222.01542 0 834000 -222.01542 -222.01542 -0.010035251 -0.017248186 -0.0077078167 -0.005149749 -222.01542 0 834048 -222.01542 -222.01542 9.4777833e-06 -0.00021747308 3.0295774e-05 0.00021561065 -222.01542 0 Loop time of 8.04141 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.007800782 -222.015424515 -222.015424515 Force two-norm initial, final = 1.17978 1.59373e-06 Force max component initial, final = 1.13032 4.80039e-07 Final line search alpha, max atom move = 1 4.80039e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6418 | 6.6418 | 6.6418 | 0.0 | 82.60 Neigh | 0.5562 | 0.5562 | 0.5562 | 0.0 | 6.92 Comm | 0.24372 | 0.24372 | 0.24372 | 0.0 | 3.03 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.02 Other | | 0.5979 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 174 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 : 834048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834048 -222.13228 -222.13228 -119.72037 52.231116 75.936449 -487.32868 -222.13228 0 834100 -222.13867 -222.13867 15.27585 -2.232722 -3.0031494 51.063421 -222.13867 0 834200 -222.13927 -222.13927 -7.9004871 0.84290408 -4.8454307 -19.698935 -222.13927 0 834300 -222.13939 -222.13939 -0.87048519 -0.68141306 0.24040286 -2.1704454 -222.13939 0 834400 -222.1394 -222.1394 -0.060289618 0.86923962 -0.24827757 -0.80183091 -222.1394 0 834500 -222.13941 -222.13941 0.15975407 -0.59629226 0.43024315 0.64531133 -222.13941 0 834600 -222.13941 -222.13941 -0.79926526 -1.240892 -0.40036288 -0.75654088 -222.13941 0 834700 -222.13941 -222.13941 0.033230354 -0.40243074 0.21307584 0.28904596 -222.13941 0 834800 -222.13941 -222.13941 -0.15345259 -0.39452393 0.22893226 -0.2947661 -222.13941 0 834900 -222.13941 -222.13941 0.044639724 0.1000036 0.009629387 0.024286187 -222.13941 0 834995 -222.13941 -222.13941 -0.0031939695 -0.0012319666 -0.0041222916 -0.0042276503 -222.13941 0 Loop time of 10.7759 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.132284869 -222.139405731 -222.139405731 Force two-norm initial, final = 1.12398 1.90146e-05 Force max component initial, final = 1.07592 9.33564e-06 Final line search alpha, max atom move = 1 9.33564e-06 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2754 | 8.2754 | 8.2754 | 0.0 | 76.79 Neigh | 1.3747 | 1.3747 | 1.3747 | 0.0 | 12.76 Comm | 0.30971 | 0.30971 | 0.30971 | 0.0 | 2.87 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.079112 | 0.079112 | 0.079112 | 0.0 | 0.73 Other | | 0.7367 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 368 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 : 834995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834995 -222.24561 -222.24561 -121.0203 -1.6329399 95.685816 -457.11378 -222.24561 0 835000 -222.24961 -222.24961 -93.861978 -90.983303 -57.794206 -132.80842 -222.24961 0 835100 -222.25168 -222.25168 0.70033143 5.7110052 -0.53686328 -3.0731476 -222.25168 0 835200 -222.25176 -222.25176 -1.2586136 0.37685355 -1.5388226 -2.6138716 -222.25176 0 835300 -222.25177 -222.25177 0.19566385 0.4254751 -0.27571867 0.43723513 -222.25177 0 835400 -222.25177 -222.25177 -0.17312927 -0.39392947 0.55467839 -0.68013671 -222.25177 0 835500 -222.25177 -222.25177 0.012311298 0.014674146 0.012812854 0.0094468937 -222.25177 0 835600 -222.25177 -222.25177 0.00021143832 0.0012660594 -0.0016216496 0.00098990511 -222.25177 0 835674 -222.25177 -222.25177 -5.2914215e-06 -8.365939e-06 2.3303775e-05 -3.08121e-05 -222.25177 0 Loop time of 7.23225 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.245610242 -222.25176838 -222.25176838 Force two-norm initial, final = 1.05679 9.03377e-08 Force max component initial, final = 1.00885 6.80158e-08 Final line search alpha, max atom move = 1 6.80158e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1528 | 6.1528 | 6.1528 | 0.0 | 85.07 Neigh | 0.39058 | 0.39058 | 0.39058 | 0.0 | 5.40 Comm | 0.15387 | 0.15387 | 0.15387 | 0.0 | 2.13 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0013688 | 0.0013688 | 0.0013688 | 0.0 | 0.02 Other | | 0.5334 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 835674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835674 -222.34217 -222.34217 -111.24808 -48.016733 115.75911 -401.48663 -222.34217 0 835700 -222.3459 -222.3459 -8.1133588 -11.031668 10.341089 -23.649497 -222.3459 0 835800 -222.3467 -222.3467 -20.816705 -24.385968 -20.490883 -17.573264 -222.3467 0 835900 -222.34675 -222.34675 -0.56347452 0.3309253 -1.0818182 -0.93953068 -222.34675 0 836000 -222.34675 -222.34675 -0.21510608 -0.031903846 0.20133657 -0.81475095 -222.34675 0 836100 -222.34675 -222.34675 0.11837037 0.32201434 0.055787771 -0.022691014 -222.34675 0 836200 -222.34675 -222.34675 -0.0029381458 0.12677476 0.030488264 -0.16607746 -222.34675 0 836300 -222.34675 -222.34675 -0.024424284 0.058835044 -0.14705588 0.014947986 -222.34675 0 836400 -222.34675 -222.34675 0.015404053 0.01365845 0.012717351 0.019836358 -222.34675 0 836500 -222.34675 -222.34675 0.00018441981 -0.00010553495 0.00049177836 0.00016701602 -222.34675 0 836600 -222.34675 -222.34675 3.6904591e-09 1.0033995e-08 1.9709284e-09 -9.335465e-10 -222.34675 0 836665 -222.34675 -222.34675 1.7153399e-07 2.7962949e-07 6.890804e-08 1.6606443e-07 -222.34675 0 Loop time of 10.2448 on 1 procs for 991 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.342167068 -222.346747355 -222.346747355 Force two-norm initial, final = 0.948756 7.35471e-10 Force max component initial, final = 0.885787 6.16756e-10 Final line search alpha, max atom move = 1 6.16756e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8098 | 8.8098 | 8.8098 | 0.0 | 85.99 Neigh | 0.37308 | 0.37308 | 0.37308 | 0.0 | 3.64 Comm | 0.19678 | 0.19678 | 0.19678 | 0.0 | 1.92 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.038512 | 0.038512 | 0.038512 | 0.0 | 0.38 Other | | 0.8262 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 836665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836665 -222.41669 -222.41669 -97.887509 -136.79866 137.9026 -294.76646 -222.41669 0 836700 -222.41912 -222.41912 -18.10161 3.6593087 -13.610949 -44.353191 -222.41912 0 836800 -222.41933 -222.41933 -1.336896 0.45920987 -0.77431854 -3.6955794 -222.41933 0 836900 -222.41933 -222.41933 0.013944999 -0.71244636 -0.099275632 0.85355699 -222.41933 0 837000 -222.41933 -222.41933 -0.029971538 -0.021276122 -0.052602039 -0.016036453 -222.41933 0 837100 -222.41933 -222.41933 0.00011956496 0.00018988445 0.00020403937 -3.522894e-05 -222.41933 0 837200 -222.41933 -222.41933 2.1081713e-07 1.1501855e-06 -8.7841379e-07 3.6067968e-07 -222.41933 0 837300 -222.41933 -222.41933 -2.2313634e-10 1.7807215e-10 -6.2622469e-10 -2.2125649e-10 -222.41933 0 837333 -222.41933 -222.41933 1.5903369e-10 1.4776042e-10 -7.0808602e-10 1.0374267e-09 -222.41933 0 Loop time of 6.9447 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.416691047 -222.419329974 -222.419329974 Force two-norm initial, final = 0.793015 3.43884e-12 Force max component initial, final = 0.650134 2.28836e-12 Final line search alpha, max atom move = 1 2.28836e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9967 | 5.9967 | 5.9967 | 0.0 | 86.35 Neigh | 0.32931 | 0.32931 | 0.32931 | 0.0 | 4.74 Comm | 0.18361 | 0.18361 | 0.18361 | 0.0 | 2.64 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.02 Other | | 0.4335 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 837333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837333 -222.46156 -222.46156 -42.51984 -132.30785 163.31336 -158.56503 -222.46156 0 837400 -222.4624 -222.4624 9.5508223 10.435865 13.972211 4.2443915 -222.4624 0 837500 -222.46245 -222.46245 -6.0233023 -10.053469 -7.5758205 -0.44061761 -222.46245 0 837600 -222.46246 -222.46246 0.042935119 -0.16168386 0.30108872 -0.010599503 -222.46246 0 837700 -222.46246 -222.46246 -0.037278147 0.082491066 0.045714786 -0.24004029 -222.46246 0 837800 -222.46246 -222.46246 -0.015676212 -0.024345749 -0.026156147 0.0034732601 -222.46246 0 837900 -222.46246 -222.46246 0.0010009677 0.0029853766 0.0010761438 -0.0010586172 -222.46246 0 838000 -222.46246 -222.46246 -0.0033141108 -0.00758999 -0.0046466696 0.002294327 -222.46246 0 838100 -222.46246 -222.46246 1.4324512e-06 1.6125013e-07 -2.2162859e-07 4.3577319e-06 -222.46246 0 Loop time of 8.16774 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -222.461561932 -222.462457533 -222.462457533 Force two-norm initial, final = 0.587038 3.7398e-08 Force max component initial, final = 0.360114 9.60984e-09 Final line search alpha, max atom move = 0.5 4.80492e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9318 | 6.9318 | 6.9318 | 0.0 | 84.87 Neigh | 0.47605 | 0.47605 | 0.47605 | 0.0 | 5.83 Comm | 0.2475 | 0.2475 | 0.2475 | 0.0 | 3.03 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0016887 | 0.0016887 | 0.0016887 | 0.0 | 0.02 Other | | 0.5105 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 838100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838100 -222.47535 -222.47535 -13.091494 -168.52979 176.75161 -47.496305 -222.47535 0 838200 -222.47557 -222.47557 -0.18180867 -0.30002763 0.1405591 -0.38595748 -222.47557 0 838300 -222.47557 -222.47557 0.40713356 0.080096822 0.80133921 0.33996464 -222.47557 0 838400 -222.47557 -222.47557 -0.061997937 0.1608684 0.0093978944 -0.35626011 -222.47557 0 838500 -222.47557 -222.47557 -0.0086832504 0.055666082 -0.024693026 -0.057022807 -222.47557 0 838600 -222.47557 -222.47557 -0.0086033117 -0.0050631085 -0.0076978008 -0.013049026 -222.47557 0 838700 -222.47557 -222.47557 -0.0002592784 -3.8046507e-05 -6.815522e-05 -0.00067163348 -222.47557 0 838800 -222.47557 -222.47557 -4.090438e-07 1.4444281e-06 1.307619e-07 -2.8023213e-06 -222.47557 0 838900 -222.47557 -222.47557 2.8863562e-09 1.6368385e-08 -1.9387828e-08 1.1678512e-08 -222.47557 0 838981 -222.47557 -222.47557 2.1165391e-09 2.2942188e-09 3.3679681e-10 3.7186015e-09 -222.47557 0 Loop time of 8.85731 on 1 procs for 881 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.475350187 -222.475566283 -222.475566283 Force two-norm initial, final = 0.549389 1.03813e-11 Force max component initial, final = 0.389706 8.19906e-12 Final line search alpha, max atom move = 1 8.19906e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9808 | 7.9808 | 7.9808 | 0.0 | 90.10 Neigh | 0.14911 | 0.14911 | 0.14911 | 0.0 | 1.68 Comm | 0.21329 | 0.21329 | 0.21329 | 0.0 | 2.41 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.001893 | 0.001893 | 0.001893 | 0.0 | 0.02 Other | | 0.5119 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 30 Dangerous builds = 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 : 838981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838981 -222.46265 -222.46265 12.795974 -191.68994 181.47988 48.59798 -222.46265 0 839000 -222.46287 -222.46287 0.70861801 -4.0840815 6.5301205 -0.32018496 -222.46287 0 839100 -222.46288 -222.46288 -0.56535962 -1.1503827 0.35188156 -0.89757774 -222.46288 0 839200 -222.46288 -222.46288 0.5390131 0.52905192 0.6308758 0.45711158 -222.46288 0 839300 -222.46288 -222.46288 0.24080991 -0.0056686699 0.83661366 -0.10851526 -222.46288 0 839400 -222.46288 -222.46288 -0.031165706 -0.21208874 0.47806793 -0.35947631 -222.46288 0 839500 -222.46288 -222.46288 0.0016576013 0.013796481 0.033496555 -0.042320232 -222.46288 0 839600 -222.46288 -222.46288 -0.00066821784 -0.00076874577 -0.00056704776 -0.00066885998 -222.46288 0 839700 -222.46288 -222.46288 1.3370716e-06 1.967012e-07 -3.1703556e-06 6.9848693e-06 -222.46288 0 839800 -222.46288 -222.46288 7.9996248e-10 -1.1798173e-08 1.6909104e-08 -2.7110429e-09 -222.46288 0 839898 -222.46288 -222.46288 -4.0651297e-10 -1.2431849e-09 -5.68801e-10 5.9244693e-10 -222.46288 0 Loop time of 9.13535 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.462652857 -222.462880018 -222.462880018 Force two-norm initial, final = 0.592499 3.49545e-12 Force max component initial, final = 0.422629 2.74195e-12 Final line search alpha, max atom move = 1 2.74195e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1327 | 8.1327 | 8.1327 | 0.0 | 89.02 Neigh | 0.073851 | 0.073851 | 0.073851 | 0.0 | 0.81 Comm | 0.15052 | 0.15052 | 0.15052 | 0.0 | 1.65 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.022327 | 0.022327 | 0.022327 | 0.0 | 0.24 Other | | 0.7556 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839898 -222.43067 -222.43067 32.363921 -199.69032 176.83624 119.94584 -222.43067 0 839900 -222.43084 -222.43084 5.4817601 18.425497 6.2254234 -8.20564 -222.43084 0 840000 -222.43124 -222.43124 0.059751831 -1.0998789 0.22976904 1.0493654 -222.43124 0 840100 -222.43124 -222.43124 -0.24829659 -0.46497151 -0.10248447 -0.17743378 -222.43124 0 840200 -222.43124 -222.43124 -0.098732136 0.082973711 -0.22332344 -0.15584668 -222.43124 0 840300 -222.43124 -222.43124 -0.0028424992 -0.023631312 -0.014569248 0.029673062 -222.43124 0 840400 -222.43124 -222.43124 -1.3200749e-05 0.00025310956 0.00082982784 -0.0011225396 -222.43124 0 840500 -222.43124 -222.43124 3.2224602e-05 2.7392454e-05 1.3586274e-05 5.5695078e-05 -222.43124 0 840600 -222.43124 -222.43124 3.9433035e-07 -1.0111656e-06 -3.4809783e-07 2.5422545e-06 -222.43124 0 840700 -222.43124 -222.43124 -1.3928292e-08 -1.6292404e-09 2.1946549e-09 -4.2350289e-08 -222.43124 0 840721 -222.43124 -222.43124 -1.3920315e-08 -1.7757108e-08 -1.3224902e-08 -1.0778936e-08 -222.43124 0 Loop time of 8.28548 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 = -222.430670758 -222.431243015 -222.431243015 Force two-norm initial, final = 0.64813 5.99469e-11 Force max component initial, final = 0.440281 3.91682e-11 Final line search alpha, max atom move = 1 3.91682e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5361 | 7.5361 | 7.5361 | 0.0 | 90.96 Neigh | 0.15715 | 0.15715 | 0.15715 | 0.0 | 1.90 Comm | 0.16658 | 0.16658 | 0.16658 | 0.0 | 2.01 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0017614 | 0.0017614 | 0.0017614 | 0.0 | 0.02 Other | | 0.4236 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 36 Dangerous builds = 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 : 840721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840721 -222.38757 -222.38757 51.180354 -184.08844 172.70275 164.92675 -222.38757 0 840800 -222.38847 -222.38847 1.5856956 1.2616032 0.56800154 2.9274819 -222.38847 0 840900 -222.38848 -222.38848 -0.084593629 -0.94400195 0.11763282 0.57258824 -222.38848 0 841000 -222.38848 -222.38848 0.031890609 -0.045698393 0.12608132 0.015288898 -222.38848 0 841100 -222.38848 -222.38848 -0.0026664252 -0.0049527782 -0.0062389266 0.0031924293 -222.38848 0 841197 -222.38848 -222.38848 -0.0044822215 -0.00043228319 -0.0082071119 -0.0048072693 -222.38848 0 Loop time of 4.94885 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 = -222.38756788 -222.388482633 -222.388482633 Force two-norm initial, final = 0.670762 2.1532e-05 Force max component initial, final = 0.405912 1.8094e-05 Final line search alpha, max atom move = 1 1.8094e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3515 | 4.3515 | 4.3515 | 0.0 | 87.93 Neigh | 0.2579 | 0.2579 | 0.2579 | 0.0 | 5.21 Comm | 0.098076 | 0.098076 | 0.098076 | 0.0 | 1.98 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.02 Other | | 0.2401 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 841197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841197 -222.34181 -222.34181 68.207598 -153.46027 159.53284 198.55023 -222.34181 0 841200 -222.34199 -222.34199 12.504665 -11.679617 -23.316348 72.509961 -222.34199 0 841300 -222.3429 -222.3429 -11.225476 -16.43411 -10.059654 -7.1826647 -222.3429 0 841400 -222.34293 -222.34293 0.17344735 0.59790493 -0.062466387 -0.015096488 -222.34293 0 841500 -222.34293 -222.34293 0.17537655 0.35797565 0.024979046 0.14317496 -222.34293 0 841600 -222.34293 -222.34293 0.0018769667 0.015239342 -0.010566503 0.00095806052 -222.34293 0 841700 -222.34293 -222.34293 0.00043560098 -0.0010200717 0.003169543 -0.00084266838 -222.34293 0 841759 -222.34293 -222.34293 -0.00039097707 -0.00064413423 -9.8156126e-05 -0.00043064085 -222.34293 0 Loop time of 6.13488 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.341811365 -222.342933309 -222.342933309 Force two-norm initial, final = 0.663091 1.78451e-06 Force max component initial, final = 0.437854 1.42109e-06 Final line search alpha, max atom move = 1 1.42109e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9331 | 4.9331 | 4.9331 | 0.0 | 80.41 Neigh | 0.50902 | 0.50902 | 0.50902 | 0.0 | 8.30 Comm | 0.20366 | 0.20366 | 0.20366 | 0.0 | 3.32 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.02 Other | | 0.4877 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 142 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 : 841759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841759 -222.29972 -222.29972 44.322668 -141.98824 95.67903 179.27722 -222.29972 0 841800 -222.30056 -222.30056 -1.828635 -1.3522612 -10.648813 6.5151696 -222.30056 0 841900 -222.30063 -222.30063 0.092668877 1.307102 0.48478364 -1.5138791 -222.30063 0 842000 -222.30063 -222.30063 -0.4259156 0.19356281 -0.3947403 -1.0765693 -222.30063 0 842100 -222.30063 -222.30063 -0.4277908 -0.67239077 -1.3315296 0.72054798 -222.30063 0 842200 -222.30063 -222.30063 0.41123736 0.2858766 -0.26342264 1.2112581 -222.30063 0 842300 -222.30063 -222.30063 0.32119936 0.32164793 0.17977336 0.46217677 -222.30063 0 842400 -222.30063 -222.30063 -0.1350901 -0.094431316 -0.12472966 -0.18610932 -222.30063 0 842500 -222.30063 -222.30063 -0.010261636 -0.031888126 -0.0020490693 0.0031522858 -222.30063 0 842600 -222.30063 -222.30063 -0.0013885731 -0.0017125298 -0.010613644 0.008160454 -222.30063 0 842700 -222.30063 -222.30063 0.00022071512 -0.0010402558 -0.0015512781 0.0032536792 -222.30063 0 842800 -222.30063 -222.30063 0.0025948463 -0.00080580115 0.0037205686 0.0048697714 -222.30063 0 842861 -222.30063 -222.30063 4.203094e-06 -5.7880471e-05 7.504883e-05 -4.5590776e-06 -222.30063 0 Loop time of 11.2486 on 1 procs for 1102 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.299717417 -222.300631644 -222.300631644 Force two-norm initial, final = 0.553844 6.41876e-07 Force max component initial, final = 0.395416 1.65526e-07 Final line search alpha, max atom move = 1 1.65526e-07 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8156 | 9.8156 | 9.8156 | 0.0 | 87.26 Neigh | 0.3282 | 0.3282 | 0.3282 | 0.0 | 2.92 Comm | 0.26169 | 0.26169 | 0.26169 | 0.0 | 2.33 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.042954 | 0.042954 | 0.042954 | 0.0 | 0.38 Other | | 0.7997 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842861 -222.26627 -222.26627 62.750794 -88.533237 117.35864 159.42698 -222.26627 0 842900 -222.26691 -222.26691 3.0026263 0.085634522 5.4966752 3.4255692 -222.26691 0 843000 -222.26695 -222.26695 0.15976482 -0.014914433 -0.49444507 0.98865397 -222.26695 0 843100 -222.26696 -222.26696 -0.01351339 -0.070231254 0.047908275 -0.01821719 -222.26696 0 843200 -222.26696 -222.26696 -0.0041935974 -0.029903809 0.088968627 -0.07164561 -222.26696 0 843300 -222.26696 -222.26696 -0.073563473 -0.076171703 -0.071950597 -0.07256812 -222.26696 0 843400 -222.26696 -222.26696 0.00149864 0.0012561102 0.0014026558 0.0018371538 -222.26696 0 843449 -222.26696 -222.26696 0.004026369 0.0039168744 0.004326419 0.0038358137 -222.26696 0 Loop time of 6.03079 on 1 procs for 588 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 = -222.266270847 -222.266955827 -222.266955827 Force two-norm initial, final = 0.484607 1.54159e-05 Force max component initial, final = 0.351679 9.54379e-06 Final line search alpha, max atom move = 1 9.54379e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2632 | 5.2632 | 5.2632 | 0.0 | 87.27 Neigh | 0.19142 | 0.19142 | 0.19142 | 0.0 | 3.17 Comm | 0.19949 | 0.19949 | 0.19949 | 0.0 | 3.31 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.02 Other | | 0.3752 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843449 -222.24429 -222.24429 43.819053 -52.008436 69.200272 114.26532 -222.24429 0 843500 -222.24463 -222.24463 -0.2412938 0.36613808 2.4546886 -3.5447081 -222.24463 0 843600 -222.24465 -222.24465 -0.76133966 -0.65630324 -1.7582061 0.13049037 -222.24465 0 843700 -222.24465 -222.24465 -0.19038274 0.26184224 -0.69986357 -0.13312689 -222.24465 0 843800 -222.24465 -222.24465 0.27806808 0.26774317 0.36635154 0.20010954 -222.24465 0 843900 -222.24465 -222.24465 -0.11780039 0.00048068652 -0.17829106 -0.17559078 -222.24465 0 844000 -222.24465 -222.24465 -0.025025587 -0.0063610663 -0.021264692 -0.047451002 -222.24465 0 844100 -222.24465 -222.24465 -0.0044369974 -0.0037575136 -0.0016068191 -0.0079466593 -222.24465 0 844200 -222.24465 -222.24465 -1.0300719e-05 0.00038710926 -0.00045366001 3.5648586e-05 -222.24465 0 844205 -222.24465 -222.24465 0.0004547096 0.0015120291 -0.00091149501 0.0007635947 -222.24465 0 Loop time of 7.62047 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.244294605 -222.244649407 -222.244649407 Force two-norm initial, final = 0.320974 4.25223e-06 Force max component initial, final = 0.252096 3.33652e-06 Final line search alpha, max atom move = 1 3.33652e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7726 | 6.7726 | 6.7726 | 0.0 | 88.87 Neigh | 0.1035 | 0.1035 | 0.1035 | 0.0 | 1.36 Comm | 0.22141 | 0.22141 | 0.22141 | 0.0 | 2.91 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0382 | 0.0382 | 0.0382 | 0.0 | 0.50 Other | | 0.4845 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 844205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844205 -222.23443 -222.23443 24.260933 -33.198263 43.303308 62.677755 -222.23443 0 844300 -222.23452 -222.23452 0.65392504 1.275038 -0.78984506 1.4765822 -222.23452 0 844400 -222.23452 -222.23452 -0.091115014 0.062261158 -0.24465744 -0.090948765 -222.23452 0 844500 -222.23452 -222.23452 -0.00061310814 0.029446054 -0.11539706 0.084111677 -222.23452 0 844600 -222.23452 -222.23452 0.01481 0.025255304 -0.063692054 0.082866749 -222.23452 0 844628 -222.23452 -222.23452 0.0088810367 -0.002379628 0.0084594205 0.020563318 -222.23452 0 Loop time of 4.24962 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 = -222.234427551 -222.234519468 -222.234519468 Force two-norm initial, final = 0.185304 6.41553e-05 Force max component initial, final = 0.138297 4.53721e-05 Final line search alpha, max atom move = 1 4.53721e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6812 | 3.6812 | 3.6812 | 0.0 | 86.62 Neigh | 0.11788 | 0.11788 | 0.11788 | 0.0 | 2.77 Comm | 0.12677 | 0.12677 | 0.12677 | 0.0 | 2.98 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.041478 | 0.041478 | 0.041478 | 0.0 | 0.98 Other | | 0.2822 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 844628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844628 -222.23708 -222.23708 11.21153 7.8988957 14.213443 11.522251 -222.23708 0 844700 -222.2371 -222.2371 -0.78187325 -0.95074256 0.17704759 -1.5719248 -222.2371 0 844800 -222.2371 -222.2371 -0.044742554 1.1244508 -0.60115858 -0.65751983 -222.2371 0 844900 -222.23711 -222.23711 -0.21652983 -0.66729906 -0.44635603 0.46406559 -222.23711 0 845000 -222.23711 -222.23711 0.39371081 0.32028465 0.76584007 0.095007714 -222.23711 0 845100 -222.23711 -222.23711 0.00012283918 -0.00095734942 0.0073693416 -0.0060434746 -222.23711 0 845200 -222.23711 -222.23711 0.00049526427 0.0026787264 -0.0011742776 -1.865599e-05 -222.23711 0 845219 -222.23711 -222.23711 -4.4116251e-05 6.6171703e-05 -0.00027681522 7.8294768e-05 -222.23711 0 Loop time of 5.79607 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.237083466 -222.237105822 -222.237105822 Force two-norm initial, final = 0.0453711 1.15825e-06 Force max component initial, final = 0.0313634 6.10829e-07 Final line search alpha, max atom move = 1 6.10829e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3534 | 5.3534 | 5.3534 | 0.0 | 92.36 Neigh | 0.02408 | 0.02408 | 0.02408 | 0.0 | 0.42 Comm | 0.17641 | 0.17641 | 0.17641 | 0.0 | 3.04 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.02 Other | | 0.2407 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 845219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845219 -222.25204 -222.25204 -15.170093 45.829909 -32.373348 -58.96684 -222.25204 0 845300 -222.25215 -222.25215 1.6102591 5.2648958 1.5367269 -1.9708455 -222.25215 0 845400 -222.25215 -222.25215 -0.017689235 0.23415455 -0.60523317 0.31801092 -222.25215 0 845500 -222.25215 -222.25215 -0.022615314 0.034261796 0.02920382 -0.13131156 -222.25215 0 845600 -222.25215 -222.25215 0.0020145864 0.0062032142 0.0043568048 -0.0045162597 -222.25215 0 845700 -222.25215 -222.25215 -8.0770572e-07 -3.1844952e-06 2.3093304e-06 -1.5479524e-06 -222.25215 0 845800 -222.25215 -222.25215 -5.2047446e-09 -8.0028609e-09 -4.823213e-09 -2.78816e-09 -222.25215 0 845841 -222.25215 -222.25215 -5.9351445e-09 -1.2544272e-08 -1.0086435e-08 4.8252736e-09 -222.25215 0 Loop time of 6.18382 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.252040062 -222.252148903 -222.252148903 Force two-norm initial, final = 0.182328 3.76838e-11 Force max component initial, final = 0.13012 2.7678e-11 Final line search alpha, max atom move = 1 2.7678e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4489 | 5.4489 | 5.4489 | 0.0 | 88.12 Neigh | 0.13541 | 0.13541 | 0.13541 | 0.0 | 2.19 Comm | 0.1625 | 0.1625 | 0.1625 | 0.0 | 2.63 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0013235 | 0.0013235 | 0.0013235 | 0.0 | 0.02 Other | | 0.4355 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 845841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845841 -222.27809 -222.27809 -33.177481 74.055012 -67.771016 -105.81644 -222.27809 0 845900 -222.27843 -222.27843 -4.0667519 -0.78525592 -10.664117 -0.75088297 -222.27843 0 846000 -222.27844 -222.27844 -0.25143888 0.37176171 0.087901189 -1.2139795 -222.27844 0 846100 -222.27844 -222.27844 0.63589435 0.25104382 0.77470426 0.88193496 -222.27844 0 846200 -222.27844 -222.27844 0.051772888 0.10050395 0.043172314 0.011642396 -222.27844 0 846300 -222.27844 -222.27844 0.009616592 0.11838894 -0.045913681 -0.043625484 -222.27844 0 846400 -222.27844 -222.27844 1.0852021e-05 -0.00014209002 0.00048889411 -0.00031424803 -222.27844 0 846500 -222.27844 -222.27844 3.1153729e-06 3.0853721e-06 1.3174482e-05 -6.9137353e-06 -222.27844 0 846600 -222.27844 -222.27844 -1.1391576e-07 9.9461076e-08 -4.953995e-06 4.5127867e-06 -222.27844 0 846692 -222.27844 -222.27844 -4.5234832e-09 -8.5989469e-09 4.9063331e-10 -5.4621361e-09 -222.27844 0 Loop time of 8.46202 on 1 procs for 851 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.27808985 -222.2784397 -222.2784397 Force two-norm initial, final = 0.326732 2.26743e-11 Force max component initial, final = 0.233492 1.89704e-11 Final line search alpha, max atom move = 1 1.89704e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4079 | 7.4079 | 7.4079 | 0.0 | 87.54 Neigh | 0.18939 | 0.18939 | 0.18939 | 0.0 | 2.24 Comm | 0.24074 | 0.24074 | 0.24074 | 0.0 | 2.84 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0018091 | 0.0018091 | 0.0018091 | 0.0 | 0.02 Other | | 0.6219 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 846692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846692 -222.31404 -222.31404 -49.934428 108.02276 -113.86086 -143.96519 -222.31404 0 846700 -222.31449 -222.31449 11.194007 16.501215 8.9043938 8.176413 -222.31449 0 846800 -222.31469 -222.31469 -0.39424746 -0.18170274 -0.20703812 -0.79400152 -222.31469 0 846900 -222.3147 -222.3147 -0.050813063 0.18898224 -0.49470064 0.15327921 -222.3147 0 847000 -222.3147 -222.3147 -0.19761155 -0.23074669 -0.24675627 -0.11533171 -222.3147 0 847100 -222.3147 -222.3147 -0.0036977001 0.0041051376 -0.012829422 -0.0023688162 -222.3147 0 847200 -222.3147 -222.3147 -2.9685881e-05 -1.5949171e-05 -4.2552061e-05 -3.0556411e-05 -222.3147 0 847300 -222.3147 -222.3147 -5.4793867e-09 -2.1977781e-08 2.4518104e-08 -1.8978483e-08 -222.3147 0 847400 -222.3147 -222.3147 -4.2713402e-09 -1.280988e-08 1.818403e-09 -1.8225435e-09 -222.3147 0 847500 -222.3147 -222.3147 -3.0953351e-09 -4.3386322e-09 -3.8736942e-09 -1.0736789e-09 -222.3147 0 847554 -222.3147 -222.3147 -1.8315298e-09 -9.4788743e-11 -2.1265294e-09 -3.2732714e-09 -222.3147 0 Loop time of 8.74874 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.314035494 -222.314695259 -222.314695259 Force two-norm initial, final = 0.476123 9.25348e-12 Force max component initial, final = 0.317643 7.22233e-12 Final line search alpha, max atom move = 1 7.22233e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.732 | 7.732 | 7.732 | 0.0 | 88.38 Neigh | 0.21694 | 0.21694 | 0.21694 | 0.0 | 2.48 Comm | 0.17042 | 0.17042 | 0.17042 | 0.0 | 1.95 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.001848 | 0.001848 | 0.001848 | 0.0 | 0.02 Other | | 0.6272 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 80 Dangerous builds = 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 : 847554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847554 -222.35626 -222.35626 -35.210311 153.29356 -101.24768 -157.67681 -222.35626 0 847600 -222.35703 -222.35703 4.8017076 3.6331981 6.0544177 4.7175069 -222.35703 0 847700 -222.35708 -222.35708 -0.55168497 -0.59759493 3.2840487 -4.3415087 -222.35708 0 847800 -222.35708 -222.35708 -0.22481206 0.36536178 0.33399978 -1.3737978 -222.35708 0 847900 -222.35708 -222.35708 -0.94883972 -1.5983443 0.019832859 -1.2680078 -222.35708 0 848000 -222.35708 -222.35708 0.009053872 0.020790291 0.072787076 -0.066415751 -222.35708 0 848100 -222.35708 -222.35708 -0.0012148026 -0.017668976 -0.0021159005 0.016140468 -222.35708 0 848200 -222.35708 -222.35708 -0.00025395146 -0.00030379969 -0.00018093301 -0.00027712167 -222.35708 0 848279 -222.35708 -222.35708 -1.2355047e-06 -0.00022584231 0.00023342775 -1.1291948e-05 -222.35708 0 Loop time of 7.51851 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 = -222.356261751 -222.357080588 -222.357080588 Force two-norm initial, final = 0.540781 7.18949e-07 Force max component initial, final = 0.347852 5.14997e-07 Final line search alpha, max atom move = 1 5.14997e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4011 | 6.4011 | 6.4011 | 0.0 | 85.14 Neigh | 0.47562 | 0.47562 | 0.47562 | 0.0 | 6.33 Comm | 0.14235 | 0.14235 | 0.14235 | 0.0 | 1.89 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0015943 | 0.0015943 | 0.0015943 | 0.0 | 0.02 Other | | 0.4976 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848279 -222.39934 -222.39934 -56.158061 155.5792 -156.15955 -167.89383 -222.39934 0 848300 -222.4002 -222.4002 0.82644339 -12.874403 -5.0558022 20.409535 -222.4002 0 848400 -222.4003 -222.4003 -0.17944178 -0.18551514 -0.07464379 -0.27816639 -222.4003 0 848500 -222.40031 -222.40031 0.088451487 0.24740479 -0.031781688 0.049731359 -222.40031 0 848600 -222.40031 -222.40031 0.036056618 -0.18595124 0.003521359 0.29059973 -222.40031 0 848700 -222.40031 -222.40031 0.007152953 0.083187229 -0.017410042 -0.044318329 -222.40031 0 848795 -222.40031 -222.40031 -0.00054017821 -0.00069060796 -0.00063404382 -0.00029588285 -222.40031 0 Loop time of 5.25349 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 = -222.399341606 -222.400305662 -222.400305662 Force two-norm initial, final = 0.61797 7.15232e-06 Force max component initial, final = 0.370358 1.52278e-06 Final line search alpha, max atom move = 1 1.52278e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5804 | 4.5804 | 4.5804 | 0.0 | 87.19 Neigh | 0.20997 | 0.20997 | 0.20997 | 0.0 | 4.00 Comm | 0.11125 | 0.11125 | 0.11125 | 0.0 | 2.12 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.02 Other | | 0.3505 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 848795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848795 -222.43827 -222.43827 -10.471546 213.49228 -141.42539 -103.48153 -222.43827 0 848800 -222.43875 -222.43875 15.134047 29.407874 10.062312 5.9319549 -222.43875 0 848900 -222.4389 -222.4389 8.1270348 3.8842717 10.870063 9.6267695 -222.4389 0 849000 -222.43891 -222.43891 0.19797595 0.10566326 0.21137615 0.27688843 -222.43891 0 849100 -222.43891 -222.43891 -0.0099417254 0.014110792 -0.090640854 0.046704886 -222.43891 0 849200 -222.43891 -222.43891 -0.058097238 -0.089148014 -0.034983184 -0.050160516 -222.43891 0 849300 -222.43891 -222.43891 -0.00014021003 0.0004758633 -0.0010470252 0.00015053184 -222.43891 0 849400 -222.43891 -222.43891 -9.210248e-06 -2.4957564e-05 1.457677e-06 -4.1308568e-06 -222.43891 0 849500 -222.43891 -222.43891 1.98824e-08 2.2602751e-08 2.1021004e-08 1.6023445e-08 -222.43891 0 849600 -222.43891 -222.43891 2.4939876e-08 3.9769143e-09 2.0911175e-08 4.9931538e-08 -222.43891 0 849690 -222.43891 -222.43891 1.1055035e-09 6.4204202e-10 2.7215526e-09 -4.7084126e-11 -222.43891 0 Loop time of 9.03154 on 1 procs for 895 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.438269242 -222.438907584 -222.438907584 Force two-norm initial, final = 0.613657 6.30277e-12 Force max component initial, final = 0.470879 6.00404e-12 Final line search alpha, max atom move = 1 6.00404e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9895 | 7.9895 | 7.9895 | 0.0 | 88.46 Neigh | 0.16002 | 0.16002 | 0.16002 | 0.0 | 1.77 Comm | 0.13462 | 0.13462 | 0.13462 | 0.0 | 1.49 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.022246 | 0.022246 | 0.022246 | 0.0 | 0.25 Other | | 0.7249 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849690 -222.46486 -222.46486 -12.093009 210.8022 -169.2553 -77.825931 -222.46486 0 849700 -222.46519 -222.46519 -44.77631 -56.220752 -18.609074 -59.499105 -222.46519 0 849800 -222.46525 -222.46525 -0.027363221 -0.34444116 -0.10500988 0.36736138 -222.46525 0 849900 -222.46525 -222.46525 -0.073312161 -0.13379843 -0.40808847 0.32195042 -222.46525 0 850000 -222.46525 -222.46525 -0.047238019 -0.29466574 -0.30371425 0.45666593 -222.46525 0 850100 -222.46525 -222.46525 -0.0040844325 0.041544735 -0.04899334 -0.0048046923 -222.46525 0 850200 -222.46525 -222.46525 0.0012413239 0.00044545118 0.0020740321 0.0012044885 -222.46525 0 850300 -222.46525 -222.46525 -2.4971389e-05 -5.9075675e-05 1.4264891e-05 -3.0103383e-05 -222.46525 0 850400 -222.46525 -222.46525 -7.6364046e-08 -7.902924e-08 -7.1362704e-08 -7.8700195e-08 -222.46525 0 850420 -222.46525 -222.46525 -2.8088396e-09 4.25738e-08 -5.2581865e-08 1.5815463e-09 -222.46525 0 Loop time of 7.27194 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 = -222.464859919 -222.4652495 -222.4652495 Force two-norm initial, final = 0.622552 1.63637e-10 Force max component initial, final = 0.464932 1.16004e-10 Final line search alpha, max atom move = 1 1.16004e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2991 | 6.2991 | 6.2991 | 0.0 | 86.62 Neigh | 0.22107 | 0.22107 | 0.22107 | 0.0 | 3.04 Comm | 0.18762 | 0.18762 | 0.18762 | 0.0 | 2.58 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.0015388 | 0.0015388 | 0.0015388 | 0.0 | 0.02 Other | | 0.5623 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 850420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850420 -222.47128 -222.47128 -5.8638276 180.2683 -174.65025 -23.209539 -222.47128 0 850500 -222.47143 -222.47143 0.1022189 0.052926875 0.018740112 0.23498972 -222.47143 0 850600 -222.47143 -222.47143 -0.0029730528 -0.0032731647 -0.036018291 0.030372298 -222.47143 0 850700 -222.47143 -222.47143 -0.0077040566 0.042805596 0.0058882041 -0.07180597 -222.47143 0 850800 -222.47143 -222.47143 0.010779251 0.050301543 -0.044843106 0.026879317 -222.47143 0 850853 -222.47143 -222.47143 0.00017285538 -0.0038038837 0.0071954598 -0.0028730099 -222.47143 0 Loop time of 4.33743 on 1 procs for 433 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 = -222.471279054 -222.471429308 -222.471429308 Force two-norm initial, final = 0.556158 1.91183e-05 Force max component initial, final = 0.397576 1.58742e-05 Final line search alpha, max atom move = 1 1.58742e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8688 | 3.8688 | 3.8688 | 0.0 | 89.20 Neigh | 0.089979 | 0.089979 | 0.089979 | 0.0 | 2.07 Comm | 0.11834 | 0.11834 | 0.11834 | 0.0 | 2.73 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.02 Other | | 0.2592 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850853 -222.45104 -222.45104 -7.1618884 130.70804 -188.12343 35.92972 -222.45104 0 850900 -222.45126 -222.45126 -3.5021862 -1.7078299 -3.2295353 -5.5691934 -222.45126 0 851000 -222.45126 -222.45126 -0.15263853 -0.63061218 0.52924175 -0.35654515 -222.45126 0 851100 -222.45126 -222.45126 0.052532569 0.45607706 -0.042195053 -0.2562843 -222.45126 0 851200 -222.45126 -222.45126 -0.012526688 0.0013679742 0.031522349 -0.070470388 -222.45126 0 851300 -222.45126 -222.45126 0.0077528669 0.04209862 -0.074145735 0.055305716 -222.45126 0 851400 -222.45126 -222.45126 -0.051375977 -0.07854174 -0.058787757 -0.016798435 -222.45126 0 851500 -222.45126 -222.45126 0.0051097142 -0.0047348492 0.0095219921 0.010542 -222.45126 0 851600 -222.45126 -222.45126 0.0025952191 0.01535492 0.010641649 -0.018210911 -222.45126 0 851700 -222.45126 -222.45126 0.0011898835 0.00033591122 0.00085585126 0.0023778881 -222.45126 0 851784 -222.45126 -222.45126 -5.1639025e-06 -9.7668872e-06 -2.6814662e-05 2.1089841e-05 -222.45126 0 Loop time of 9.31275 on 1 procs for 931 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.451035186 -222.451264364 -222.451264364 Force two-norm initial, final = 0.512962 7.84123e-08 Force max component initial, final = 0.414895 5.91558e-08 Final line search alpha, max atom move = 1 5.91558e-08 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2435 | 8.2435 | 8.2435 | 0.0 | 88.52 Neigh | 0.15152 | 0.15152 | 0.15152 | 0.0 | 1.63 Comm | 0.24358 | 0.24358 | 0.24358 | 0.0 | 2.62 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0020432 | 0.0020432 | 0.0020432 | 0.0 | 0.02 Other | | 0.6718 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 851784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851784 -222.40081 -222.40081 36.139647 99.69211 -162.55349 171.28032 -222.40081 0 851800 -222.40173 -222.40173 14.932444 -0.69008358 81.270867 -35.78345 -222.40173 0 851900 -222.4019 -222.4019 4.7021687 8.5931965 -0.21469676 5.7280063 -222.4019 0 852000 -222.40192 -222.40192 -0.36346363 -0.40435825 -0.032889172 -0.65314345 -222.40192 0 852100 -222.40192 -222.40192 -0.52154299 -0.55382025 -0.61182814 -0.39898057 -222.40192 0 852200 -222.40192 -222.40192 0.23816732 0.23126317 0.25582473 0.22741406 -222.40192 0 852300 -222.40192 -222.40192 -0.27744907 -0.43052585 -0.29921859 -0.10260278 -222.40192 0 852400 -222.40192 -222.40192 0.10894231 0.13414941 0.049467935 0.14320959 -222.40192 0 852500 -222.40192 -222.40192 -0.002963279 -0.020952533 -0.010115953 0.02217865 -222.40192 0 852572 -222.40192 -222.40192 0.0002968504 0.0014020438 0.0008265118 -0.0013380044 -222.40192 0 Loop time of 8.12794 on 1 procs for 788 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.400809485 -222.401921962 -222.401921962 Force two-norm initial, final = 0.574754 5.81872e-06 Force max component initial, final = 0.377742 3.09187e-06 Final line search alpha, max atom move = 1 3.09187e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0758 | 7.0758 | 7.0758 | 0.0 | 87.05 Neigh | 0.31893 | 0.31893 | 0.31893 | 0.0 | 3.92 Comm | 0.13677 | 0.13677 | 0.13677 | 0.0 | 1.68 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0017078 | 0.0017078 | 0.0017078 | 0.0 | 0.02 Other | | 0.5945 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 101 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 : 852572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852572 -222.32218 -222.32218 92.344729 104.05953 -141.96952 314.94417 -222.32218 0 852600 -222.32484 -222.32484 -18.765392 27.019555 -50.922457 -32.393273 -222.32484 0 852700 -222.32514 -222.32514 0.15896584 -0.85940047 1.2948933 0.041404686 -222.32514 0 852800 -222.32515 -222.32515 0.25948891 0.67565547 1.3084331 -1.2056218 -222.32515 0 852900 -222.32515 -222.32515 0.090887728 -0.15347927 0.29997526 0.1261672 -222.32515 0 853000 -222.32515 -222.32515 -0.0061742473 0.00065806732 -0.0042711832 -0.014909626 -222.32515 0 853096 -222.32515 -222.32515 -0.0014404262 -0.0014798027 -0.00078395592 -0.0020575199 -222.32515 0 Loop time of 5.53706 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.322177744 -222.325151655 -222.325151655 Force two-norm initial, final = 0.814028 7.21174e-06 Force max component initial, final = 0.694638 4.53747e-06 Final line search alpha, max atom move = 1 4.53747e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6201 | 4.6201 | 4.6201 | 0.0 | 83.44 Neigh | 0.37625 | 0.37625 | 0.37625 | 0.0 | 6.80 Comm | 0.16733 | 0.16733 | 0.16733 | 0.0 | 3.02 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.02 Other | | 0.3721 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 102 Dangerous builds = 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 : 853096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853096 -222.22068 -222.22068 103.22469 15.48452 -122.12494 416.31448 -222.22068 0 853100 -222.2236 -222.2236 -348.11438 -507.82527 -220.82633 -315.69154 -222.2236 0 853200 -222.22554 -222.22554 -1.8307232 3.2073723 0.1512309 -8.8507729 -222.22554 0 853300 -222.22559 -222.22559 -0.48539482 0.57193801 -1.4568231 -0.57129937 -222.22559 0 853400 -222.22559 -222.22559 -0.072018842 -0.43000451 0.45360258 -0.2396546 -222.22559 0 853500 -222.22559 -222.22559 -0.049734516 -0.067669584 -0.02849406 -0.053039903 -222.22559 0 853600 -222.22559 -222.22559 0.0042218157 0.0049827147 0.0020113157 0.0056714168 -222.22559 0 853664 -222.22559 -222.22559 6.4282409e-05 7.8306447e-05 6.7077099e-05 4.7463682e-05 -222.22559 0 Loop time of 6.12484 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 = -222.220675349 -222.225588158 -222.225588158 Force two-norm initial, final = 0.983423 4.19481e-07 Force max component initial, final = 0.918424 1.72805e-07 Final line search alpha, max atom move = 1 1.72805e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0792 | 5.0792 | 5.0792 | 0.0 | 82.93 Neigh | 0.45069 | 0.45069 | 0.45069 | 0.0 | 7.36 Comm | 0.20723 | 0.20723 | 0.20723 | 0.0 | 3.38 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 0.02 Other | | 0.3863 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853664 -222.10179 -222.10179 123.66699 -29.183393 -99.590305 499.77467 -222.10179 0 853700 -222.10813 -222.10813 10.522917 24.916398 -43.464654 50.117008 -222.10813 0 853800 -222.10853 -222.10853 -0.43088829 -4.1592961 6.0190023 -3.1523711 -222.10853 0 853900 -222.10856 -222.10856 0.37232809 -0.1120985 1.3601218 -0.13103907 -222.10856 0 854000 -222.10856 -222.10856 0.25424616 0.86035786 -0.24504724 0.14742787 -222.10856 0 854100 -222.10856 -222.10856 0.012267649 0.02084925 0.011367948 0.0045857499 -222.10856 0 854200 -222.10856 -222.10856 7.9860352e-05 8.4864978e-05 -0.00010618689 0.00026090297 -222.10856 0 854300 -222.10856 -222.10856 -3.6477589e-06 -1.4877416e-05 -1.5082888e-06 5.442428e-06 -222.10856 0 854400 -222.10856 -222.10856 6.3913222e-09 3.9622265e-08 3.5738685e-08 -5.6186983e-08 -222.10856 0 854500 -222.10856 -222.10856 6.5744612e-09 -1.3677208e-08 5.0730855e-09 2.8327506e-08 -222.10856 0 854513 -222.10856 -222.10856 8.6710998e-09 1.2973212e-08 5.2372488e-09 7.8028387e-09 -222.10856 0 Loop time of 8.85562 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.101786391 -222.108557504 -222.108557504 Force two-norm initial, final = 1.15697 3.93966e-11 Force max component initial, final = 1.10283 2.86403e-11 Final line search alpha, max atom move = 1 2.86403e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6559 | 7.6559 | 7.6559 | 0.0 | 86.45 Neigh | 0.44645 | 0.44645 | 0.44645 | 0.0 | 5.04 Comm | 0.20124 | 0.20124 | 0.20124 | 0.0 | 2.27 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 0.02 Other | | 0.5498 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 854513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854513 -221.97388 -221.97388 136.2684 -65.658865 -77.650773 552.11483 -221.97388 0 854600 -221.98178 -221.98178 4.17153 17.621879 -14.646725 9.5394361 -221.98178 0 854700 -221.98183 -221.98183 -0.17041102 0.59796775 -0.92510587 -0.18409495 -221.98183 0 854800 -221.98183 -221.98183 0.08302461 0.10341179 0.088179151 0.057482893 -221.98183 0 854900 -221.98183 -221.98183 0.012206943 0.073052479 -0.04357719 0.00714554 -221.98183 0 855000 -221.98183 -221.98183 0.046018561 0.076536809 0.052737351 0.0087815234 -221.98183 0 855100 -221.98183 -221.98183 0.00017311435 -0.010314201 0.042381695 -0.031548151 -221.98183 0 855200 -221.98183 -221.98183 -0.0011042667 -0.0026466398 8.8959202e-05 -0.00075511942 -221.98183 0 855300 -221.98183 -221.98183 9.3806778e-07 4.2636737e-05 -4.1394804e-05 1.5722708e-06 -221.98183 0 855400 -221.98183 -221.98183 4.6548889e-07 4.8315059e-07 7.118173e-07 2.0149879e-07 -221.98183 0 855429 -221.98183 -221.98183 2.9671766e-08 3.6576563e-08 3.4487081e-08 1.7951654e-08 -221.98183 0 Loop time of 9.40903 on 1 procs for 916 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.973883559 -221.98183361 -221.98183361 Force two-norm initial, final = 1.27225 1.25472e-10 Force max component initial, final = 1.21871 8.07815e-11 Final line search alpha, max atom move = 1 8.07815e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1538 | 8.1538 | 8.1538 | 0.0 | 86.66 Neigh | 0.45215 | 0.45215 | 0.45215 | 0.0 | 4.81 Comm | 0.21031 | 0.21031 | 0.21031 | 0.0 | 2.24 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0019884 | 0.0019884 | 0.0019884 | 0.0 | 0.02 Other | | 0.5905 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 107 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 : 855429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855429 -221.84464 -221.84464 140.74683 -91.555372 -58.544822 572.34069 -221.84464 0 855500 -221.85274 -221.85274 0.030797837 -7.016527 3.3798445 3.729076 -221.85274 0 855600 -221.8529 -221.8529 -0.30193663 -0.053523472 -0.29510794 -0.55717847 -221.8529 0 855700 -221.8529 -221.8529 -0.011285831 0.51746755 -0.0058225827 -0.54550246 -221.8529 0 855800 -221.8529 -221.8529 0.092133459 0.10353086 0.073633434 0.099236084 -221.8529 0 855900 -221.8529 -221.8529 0.034312678 0.024685273 -0.028293204 0.10654597 -221.8529 0 856000 -221.8529 -221.8529 -0.0015235923 -0.0013566572 -0.00018174626 -0.0030323736 -221.8529 0 856100 -221.8529 -221.8529 3.4081969e-06 -2.2271854e-05 -1.1240575e-05 4.3737019e-05 -221.8529 0 856200 -221.8529 -221.8529 2.174882e-07 1.3537662e-07 2.5480729e-07 2.6228067e-07 -221.8529 0 856226 -221.8529 -221.8529 4.2210538e-09 4.6943552e-09 4.5789274e-09 3.3898787e-09 -221.8529 0 Loop time of 8.36669 on 1 procs for 797 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 = -221.844635299 -221.852901372 -221.852901372 Force two-norm initial, final = 1.31967 2.62188e-11 Force max component initial, final = 1.26382 1.0372e-11 Final line search alpha, max atom move = 1 1.0372e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4435 | 7.4435 | 7.4435 | 0.0 | 88.97 Neigh | 0.30275 | 0.30275 | 0.30275 | 0.0 | 3.62 Comm | 0.16454 | 0.16454 | 0.16454 | 0.0 | 1.97 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0017147 | 0.0017147 | 0.0017147 | 0.0 | 0.02 Other | | 0.4539 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856226 -221.72008 -221.72008 138.21516 -106.37905 -42.812554 563.83709 -221.72008 0 856300 -221.72778 -221.72778 3.041756 -10.673637 6.3270394 13.471865 -221.72778 0 856400 -221.72788 -221.72788 0.026552316 0.10223546 -0.76223824 0.73965972 -221.72788 0 856500 -221.72788 -221.72788 -0.32504748 0.10442132 -0.67350959 -0.40605417 -221.72788 0 856600 -221.72788 -221.72788 -0.13008925 -0.19453243 -0.14587154 -0.049863792 -221.72788 0 856700 -221.72788 -221.72788 -0.011161246 -0.017845434 -0.0057865817 -0.0098517216 -221.72788 0 856800 -221.72788 -221.72788 0.0063927553 0.092404138 -0.053999035 -0.019226838 -221.72788 0 856854 -221.72788 -221.72788 0.0014797347 0.0028789512 -0.0042472519 0.0058075049 -221.72788 0 Loop time of 6.64793 on 1 procs for 628 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 = -221.720075912 -221.72788447 -221.72788447 Force two-norm initial, final = 1.30283 2.70034e-05 Force max component initial, final = 1.24553 1.28271e-05 Final line search alpha, max atom move = 1 1.28271e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6484 | 5.6484 | 5.6484 | 0.0 | 84.96 Neigh | 0.37979 | 0.37979 | 0.37979 | 0.0 | 5.71 Comm | 0.14689 | 0.14689 | 0.14689 | 0.0 | 2.21 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 0.02 Other | | 0.4713 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 856854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856854 -221.71771 -221.71771 10.833922 0.62823447 -11.638014 43.511545 -221.71771 0 856900 -221.71776 -221.71776 1.1365511 0.33836134 2.2674618 0.80383029 -221.71776 0 857000 -221.71776 -221.71776 -0.76088467 -0.82603553 -0.69326112 -0.76335736 -221.71776 0 857100 -221.71776 -221.71776 -0.36416564 -0.38242419 0.0070923942 -0.71716513 -221.71776 0 857200 -221.71776 -221.71776 -0.32083388 -0.51456429 -0.44718696 -0.00075039195 -221.71776 0 857300 -221.71776 -221.71776 -0.0092908432 -0.0065038727 -0.0055821067 -0.01578655 -221.71776 0 857400 -221.71776 -221.71776 -0.00047491861 0.00116189 -0.0028875421 0.00030089629 -221.71776 0 857500 -221.71776 -221.71776 -1.4150278e-05 -2.8778182e-05 -1.8624252e-05 4.9516014e-06 -221.71776 0 857600 -221.71776 -221.71776 6.7410955e-07 3.1203307e-06 -1.9048854e-06 8.0688328e-07 -221.71776 0 857639 -221.71776 -221.71776 5.7060115e-09 5.0538283e-09 2.4780542e-09 9.586152e-09 -221.71776 0 Loop time of 7.44077 on 1 procs for 785 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 = -221.717714892 -221.717762011 -221.717762011 Force two-norm initial, final = 0.101782 2.69891e-11 Force max component initial, final = 0.096157 2.11844e-11 Final line search alpha, max atom move = 1 2.11844e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7126 | 6.7126 | 6.7126 | 0.0 | 90.21 Neigh | 0.049483 | 0.049483 | 0.049483 | 0.0 | 0.67 Comm | 0.15194 | 0.15194 | 0.15194 | 0.0 | 2.04 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0016806 | 0.0016806 | 0.0016806 | 0.0 | 0.02 Other | | 0.5248 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 857639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857639 -221.59364 -221.59364 131.16752 -110.40587 -32.251537 536.15996 -221.59364 0 857700 -221.60035 -221.60035 1.9475833 13.569829 14.085868 -21.812948 -221.60035 0 857800 -221.60053 -221.60053 -0.57150383 -5.1388745 -6.4806494 9.9050123 -221.60053 0 857900 -221.60053 -221.60053 -0.41726546 -0.025739227 -0.50835855 -0.71769861 -221.60053 0 858000 -221.60053 -221.60053 0.055609631 2.7514395 -0.56264969 -2.0219609 -221.60053 0 858100 -221.60053 -221.60053 0.03607933 0.070280981 0.011737452 0.026219556 -221.60053 0 858200 -221.60053 -221.60053 -7.0164552e-05 0.00080882947 -0.00078029355 -0.00023902958 -221.60053 0 858300 -221.60053 -221.60053 -2.3058611e-05 -2.7784784e-05 -1.108295e-05 -3.0308101e-05 -221.60053 0 858400 -221.60053 -221.60053 6.1111815e-07 -1.017755e-06 1.5333599e-06 1.3177495e-06 -221.60053 0 858500 -221.60053 -221.60053 1.6700942e-10 -2.1818781e-08 5.1529036e-09 1.7166906e-08 -221.60053 0 858534 -221.60053 -221.60053 3.5197039e-11 2.1333583e-09 -2.1364996e-10 -1.8141173e-09 -221.60053 0 Loop time of 9.29118 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.593637482 -221.600533718 -221.600533718 Force two-norm initial, final = 1.24118 8.04418e-12 Force max component initial, final = 1.18491 4.71739e-12 Final line search alpha, max atom move = 1 4.71739e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2048 | 8.2048 | 8.2048 | 0.0 | 88.31 Neigh | 0.30524 | 0.30524 | 0.30524 | 0.0 | 3.29 Comm | 0.29187 | 0.29187 | 0.29187 | 0.0 | 3.14 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0019672 | 0.0019672 | 0.0019672 | 0.0 | 0.02 Other | | 0.487 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858534 -221.4897 -221.4897 111.88651 -120.84621 -25.889309 482.39504 -221.4897 0 858600 -221.495 -221.495 3.5583274 13.331202 -1.8883905 -0.76782948 -221.495 0 858700 -221.49521 -221.49521 -0.058946375 0.040936438 -0.20470736 -0.013068203 -221.49521 0 858800 -221.49522 -221.49522 1.0965415 1.5182653 0.98211111 0.78924818 -221.49522 0 858900 -221.49522 -221.49522 0.0079078406 -0.12291283 0.14566376 0.00097259915 -221.49522 0 859000 -221.49522 -221.49522 -0.00038923436 -6.9815931e-05 -0.00053949587 -0.00055839129 -221.49522 0 859006 -221.49522 -221.49522 -0.0003734348 -0.0011937784 -0.0019363697 0.0020098437 -221.49522 0 Loop time of 5.13503 on 1 procs for 472 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 = -221.489699808 -221.495216526 -221.495216526 Force two-norm initial, final = 1.12644 6.91734e-06 Force max component initial, final = 1.06651 4.44313e-06 Final line search alpha, max atom move = 1 4.44313e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2832 | 4.2832 | 4.2832 | 0.0 | 83.41 Neigh | 0.35772 | 0.35772 | 0.35772 | 0.0 | 6.97 Comm | 0.21836 | 0.21836 | 0.21836 | 0.0 | 4.25 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.02 Other | | 0.2745 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 859006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859006 -221.4005 -221.4005 82.063807 -140.04996 -26.497625 412.73901 -221.4005 0 859100 -221.40447 -221.40447 1.9224623 2.5175644 1.8124793 1.4373432 -221.40447 0 859200 -221.4045 -221.4045 -0.17242746 -0.56015398 0.46145072 -0.41857913 -221.4045 0 859300 -221.40451 -221.40451 0.045614306 -0.064602424 -0.10960233 0.31104767 -221.40451 0 859400 -221.40451 -221.40451 -0.010663273 -0.010359781 -0.013373824 -0.0082562139 -221.40451 0 859500 -221.40451 -221.40451 -2.2063877e-05 -4.5252416e-05 9.0601681e-05 -0.0001115409 -221.40451 0 859600 -221.40451 -221.40451 -3.2007475e-05 -2.8175294e-06 -3.9321261e-05 -5.3883635e-05 -221.40451 0 859700 -221.40451 -221.40451 -2.7472741e-07 -1.5264469e-06 -5.6112758e-08 7.5837745e-07 -221.40451 0 859735 -221.40451 -221.40451 3.6635564e-07 3.071039e-07 2.5586979e-07 5.3609322e-07 -221.40451 0 Loop time of 7.68144 on 1 procs for 729 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.400503327 -221.404507487 -221.404507487 Force two-norm initial, final = 0.986539 1.4835e-09 Force max component initial, final = 0.912847 1.18555e-09 Final line search alpha, max atom move = 1 1.18555e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4525 | 6.4525 | 6.4525 | 0.0 | 84.00 Neigh | 0.46712 | 0.46712 | 0.46712 | 0.0 | 6.08 Comm | 0.27746 | 0.27746 | 0.27746 | 0.0 | 3.61 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.021857 | 0.021857 | 0.021857 | 0.0 | 0.28 Other | | 0.4623 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 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 : 859735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859735 -221.32725 -221.32725 70.785296 -113.36974 -18.748593 344.47422 -221.32725 0 859800 -221.32994 -221.32994 -0.46916909 1.1247444 -2.7636751 0.23142349 -221.32994 0 859900 -221.33 -221.33 2.2600542 -0.022007167 4.7053046 2.0968651 -221.33 0 860000 -221.33 -221.33 -0.99911434 0.056626074 -2.6614468 -0.39252233 -221.33 0 860100 -221.33001 -221.33001 0.28171959 0.61015116 0.3750782 -0.14007059 -221.33001 0 860200 -221.33001 -221.33001 0.030308294 0.092775571 -0.026322062 0.024471372 -221.33001 0 860300 -221.33001 -221.33001 -0.0083689349 -0.057776404 0.087392913 -0.054723313 -221.33001 0 860400 -221.33001 -221.33001 0.014420845 0.062322453 -0.02163628 0.0025763622 -221.33001 0 860500 -221.33001 -221.33001 7.8470509e-05 -0.0046398212 0.0013701465 0.0035050862 -221.33001 0 860600 -221.33001 -221.33001 -1.0570957e-05 4.9561755e-05 -0.00042954074 0.00034826612 -221.33001 0 860700 -221.33001 -221.33001 1.5555509e-06 8.2027225e-06 -2.644307e-06 -8.9176267e-07 -221.33001 0 860768 -221.33001 -221.33001 5.656323e-08 -6.9979745e-09 9.1844762e-08 8.4842903e-08 -221.33001 0 Loop time of 10.7321 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.32725122 -221.330007864 -221.330007864 Force two-norm initial, final = 0.820394 3.00099e-10 Force max component initial, final = 0.762092 2.03229e-10 Final line search alpha, max atom move = 1 2.03229e-10 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0694 | 9.0694 | 9.0694 | 0.0 | 84.51 Neigh | 0.39146 | 0.39146 | 0.39146 | 0.0 | 3.65 Comm | 0.24493 | 0.24493 | 0.24493 | 0.0 | 2.28 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0021892 | 0.0021892 | 0.0021892 | 0.0 | 0.02 Other | | 1.024 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15543 Ave neighs/atom = 133.991 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 : 860768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860768 -221.27001 -221.27001 66.271382 -69.302657 -6.8408713 274.95767 -221.27001 0 860800 -221.27158 -221.27158 9.7982785 0.30433816 15.312345 13.778152 -221.27158 0 860900 -221.27175 -221.27175 -0.32487724 -0.58436067 -0.14947994 -0.24079111 -221.27175 0 861000 -221.27175 -221.27175 -0.033186307 8.0778895e-05 -0.16926119 0.069621487 -221.27175 0 861100 -221.27175 -221.27175 -0.010367262 -0.0011147754 -0.00077814052 -0.02920887 -221.27175 0 861200 -221.27175 -221.27175 -0.00099451923 0.00086109308 -0.00055229841 -0.0032923523 -221.27175 0 861300 -221.27175 -221.27175 -0.0023750609 -0.0020124472 -0.003834454 -0.0012782814 -221.27175 0 861400 -221.27175 -221.27175 -0.00031029469 -0.0001373536 -0.00022674227 -0.00056678819 -221.27175 0 861500 -221.27175 -221.27175 -0.00037214954 -0.0016562979 0.002546355 -0.0020065058 -221.27175 0 861600 -221.27175 -221.27175 3.4674986e-07 3.3831099e-07 3.5832968e-07 3.4360892e-07 -221.27175 0 861664 -221.27175 -221.27175 4.6853851e-09 9.287816e-09 5.2801361e-09 -5.1179666e-10 -221.27175 0 Loop time of 9.11574 on 1 procs for 896 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.270005815 -221.271749636 -221.271749636 Force two-norm initial, final = 0.641242 3.87694e-11 Force max component initial, final = 0.608446 2.05588e-11 Final line search alpha, max atom move = 1 2.05588e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8935 | 7.8935 | 7.8935 | 0.0 | 86.59 Neigh | 0.25683 | 0.25683 | 0.25683 | 0.0 | 2.82 Comm | 0.22846 | 0.22846 | 0.22846 | 0.0 | 2.51 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.02222 | 0.02222 | 0.02222 | 0.0 | 0.24 Other | | 0.7144 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 861664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861664 -221.2292 -221.2292 33.73181 -60.406728 -10.837975 172.44013 -221.2292 0 861700 -221.22992 -221.22992 -11.357867 -13.812415 -11.19784 -9.0633474 -221.22992 0 861800 -221.22997 -221.22997 -2.1338776 -2.0407831 -2.8585857 -1.5022639 -221.22997 0 861900 -221.22999 -221.22999 -0.81264434 -0.80079907 -2.0323413 0.39520733 -221.22999 0 862000 -221.22999 -221.22999 -0.49533885 -0.019310001 0.057259729 -1.5239663 -221.22999 0 862100 -221.22999 -221.22999 -0.035227799 -0.052351795 -0.10414377 0.050812173 -221.22999 0 862200 -221.22999 -221.22999 -0.25638862 -0.17064 -0.24623005 -0.3522958 -221.22999 0 862300 -221.22999 -221.22999 0.21167046 0.37111597 0.29709526 -0.033199841 -221.22999 0 862400 -221.22999 -221.22999 -0.0018357618 0.0056954036 0.0063789183 -0.017581607 -221.22999 0 862500 -221.22999 -221.22999 2.9379536e-05 -0.00022508509 -0.00052789168 0.00084111538 -221.22999 0 862600 -221.22999 -221.22999 1.3554416e-08 1.1593138e-07 7.3684537e-08 -1.4895267e-07 -221.22999 0 862700 -221.22999 -221.22999 4.3345872e-08 6.3680506e-08 2.1652462e-08 4.4704647e-08 -221.22999 0 862783 -221.22999 -221.22999 3.1867493e-09 6.1743078e-09 1.6530985e-09 1.7328416e-09 -221.22999 0 Loop time of 11.72 on 1 procs for 1119 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.229198292 -221.229991679 -221.229991679 Force two-norm initial, final = 0.415029 1.4838e-11 Force max component initial, final = 0.381672 1.36685e-11 Final line search alpha, max atom move = 1 1.36685e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8175 | 9.8175 | 9.8175 | 0.0 | 83.77 Neigh | 0.60735 | 0.60735 | 0.60735 | 0.0 | 5.18 Comm | 0.44935 | 0.44935 | 0.44935 | 0.0 | 3.83 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0024338 | 0.0024338 | 0.0024338 | 0.0 | 0.02 Other | | 0.843 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 862783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862783 -221.20497 -221.20497 14.428282 -39.357407 -8.6715933 91.313848 -221.20497 0 862800 -221.20519 -221.20519 -1.3663789 15.501587 6.7255375 -26.326261 -221.20519 0 862900 -221.20521 -221.20521 -0.55922868 -1.8449949 -0.55712362 0.7244325 -221.20521 0 863000 -221.20521 -221.20521 2.0681163e-05 0.0013948596 0.02478153 -0.026114346 -221.20521 0 863100 -221.20521 -221.20521 -0.0037148882 -0.0077911426 -0.0049148888 0.001561367 -221.20521 0 863200 -221.20521 -221.20521 1.2361686e-05 5.2915627e-05 0.00034090419 -0.00035673476 -221.20521 0 863300 -221.20521 -221.20521 -9.1594014e-09 1.8494583e-07 2.8501233e-07 -4.9743636e-07 -221.20521 0 863400 -221.20521 -221.20521 -1.8463909e-08 -4.3166304e-08 5.013693e-09 -1.7239116e-08 -221.20521 0 863495 -221.20521 -221.20521 -2.1886957e-09 -1.6675439e-09 -6.2516254e-10 -4.2733807e-09 -221.20521 0 Loop time of 7.18309 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.204974693 -221.205212914 -221.205212914 Force two-norm initial, final = 0.226716 1.11491e-11 Force max component initial, final = 0.202136 9.45947e-12 Final line search alpha, max atom move = 1 9.45947e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4086 | 6.4086 | 6.4086 | 0.0 | 89.22 Neigh | 0.18259 | 0.18259 | 0.18259 | 0.0 | 2.54 Comm | 0.15056 | 0.15056 | 0.15056 | 0.0 | 2.10 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.0015523 | 0.0015523 | 0.0015523 | 0.0 | 0.02 Other | | 0.4396 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 863495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863495 -221.19837 -221.19837 7.7567762 -1.3563817 -6.2400567 30.866767 -221.19837 0 863500 -221.19839 -221.19839 -6.2948583 -10.25224 0.67227984 -9.3046148 -221.19839 0 863600 -221.19841 -221.19841 2.1254214 1.1638431 2.5539931 2.6584281 -221.19841 0 863700 -221.19841 -221.19841 0.36589582 0.52937348 0.066710167 0.50160381 -221.19841 0 863800 -221.19841 -221.19841 0.33445413 0.13921284 0.75191014 0.11223942 -221.19841 0 863900 -221.19841 -221.19841 0.012080142 0.051532336 -0.019788633 0.0044967224 -221.19841 0 864000 -221.19841 -221.19841 -0.0017514439 -0.0018899712 -0.0019245451 -0.0014398155 -221.19841 0 864100 -221.19841 -221.19841 2.5555956e-06 7.3721309e-06 -3.057478e-06 3.3521337e-06 -221.19841 0 864200 -221.19841 -221.19841 -5.9810512e-09 1.246724e-07 -1.1738931e-07 -2.5226242e-08 -221.19841 0 864207 -221.19841 -221.19841 2.4373723e-08 -2.2808938e-07 -2.1861216e-07 5.1982272e-07 -221.19841 0 Loop time of 7.07827 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.198373135 -221.198407599 -221.198407599 Force two-norm initial, final = 0.0720364 1.41598e-09 Force max component initial, final = 0.0683319 1.15077e-09 Final line search alpha, max atom move = 1 1.15077e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3282 | 6.3282 | 6.3282 | 0.0 | 89.40 Neigh | 0.10768 | 0.10768 | 0.10768 | 0.0 | 1.52 Comm | 0.12065 | 0.12065 | 0.12065 | 0.0 | 1.70 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0015237 | 0.0015237 | 0.0015237 | 0.0 | 0.02 Other | | 0.5199 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 864207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864207 -221.21017 -221.21017 -13.303189 34.765953 -20.973927 -53.701594 -221.21017 0 864300 -221.21025 -221.21025 -0.50914281 -2.0038106 -0.036765125 0.51314733 -221.21025 0 864400 -221.21025 -221.21025 0.49085533 0.82364455 -0.28020481 0.92912624 -221.21025 0 864500 -221.21025 -221.21025 -0.63666946 -1.2489186 -0.21979856 -0.44129118 -221.21025 0 864600 -221.21025 -221.21025 -0.11523228 -0.33089665 -0.21168945 0.19688926 -221.21025 0 864700 -221.21025 -221.21025 -0.085693551 -0.050105622 -0.14988146 -0.057093571 -221.21025 0 864800 -221.21025 -221.21025 -0.0029953719 -0.0095269558 0.0015799415 -0.0010391015 -221.21025 0 864851 -221.21025 -221.21025 0.0044837538 0.0081104452 0.0011086849 0.0042321313 -221.21025 0 Loop time of 6.53858 on 1 procs for 644 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.210167778 -221.210251159 -221.210251159 Force two-norm initial, final = 0.151483 2.33924e-05 Force max component initial, final = 0.118886 1.79534e-05 Final line search alpha, max atom move = 1 1.79534e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7278 | 5.7278 | 5.7278 | 0.0 | 87.60 Neigh | 0.14062 | 0.14062 | 0.14062 | 0.0 | 2.15 Comm | 0.15608 | 0.15608 | 0.15608 | 0.0 | 2.39 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 0.02 Other | | 0.5125 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 864851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864851 -221.2399 -221.2399 -33.486399 48.64801 -13.66492 -135.44229 -221.2399 0 864900 -221.24032 -221.24032 -4.2902229 -6.9667826 -4.8351598 -1.0687263 -221.24032 0 865000 -221.24034 -221.24034 0.79292074 1.4426148 0.047898392 0.88824897 -221.24034 0 865100 -221.24034 -221.24034 -0.25590967 -1.3506775 0.70635247 -0.12340394 -221.24034 0 865200 -221.24034 -221.24034 0.24308034 0.49336439 -0.0045922906 0.24046892 -221.24034 0 865300 -221.24034 -221.24034 -0.049628555 -0.058666844 -0.09738546 0.0071666394 -221.24034 0 865356 -221.24034 -221.24034 -0.0085766815 -0.0057468849 -0.014530144 -0.0054530154 -221.24034 0 Loop time of 5.35434 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 = -221.239901298 -221.240342377 -221.240342377 Force two-norm initial, final = 0.326234 5.84448e-05 Force max component initial, final = 0.299832 3.21637e-05 Final line search alpha, max atom move = 1 3.21637e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5615 | 4.5615 | 4.5615 | 0.0 | 85.19 Neigh | 0.29218 | 0.29218 | 0.29218 | 0.0 | 5.46 Comm | 0.1537 | 0.1537 | 0.1537 | 0.0 | 2.87 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.021383 | 0.021383 | 0.021383 | 0.0 | 0.40 Other | | 0.3254 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 865356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865356 -221.2861 -221.2861 -51.307257 52.242989 4.639297 -210.80406 -221.2861 0 865400 -221.28712 -221.28712 -3.6472617 -1.3152987 11.818412 -21.444899 -221.28712 0 865500 -221.28718 -221.28718 0.48811425 1.0067407 0.13561479 0.32198729 -221.28718 0 865600 -221.28718 -221.28718 0.20139158 0.12978878 0.2517089 0.22267708 -221.28718 0 865700 -221.28718 -221.28718 0.18651851 0.098824427 0.15813143 0.30259968 -221.28718 0 865800 -221.28718 -221.28718 -0.13227918 -0.27091917 -0.25145388 0.12553552 -221.28718 0 865900 -221.28718 -221.28718 -0.0075008068 -0.0096356729 0.006046094 -0.018912842 -221.28718 0 866000 -221.28718 -221.28718 -0.028967694 0.045333653 -0.073315638 -0.058921097 -221.28718 0 866100 -221.28718 -221.28718 -0.0018123082 -0.0020537433 -0.0022598241 -0.0011233572 -221.28718 0 866200 -221.28718 -221.28718 0.00010521484 6.900817e-05 0.00019507739 5.1558976e-05 -221.28718 0 866300 -221.28718 -221.28718 -1.0727071e-07 -7.1372287e-08 -1.4244536e-07 -1.0799448e-07 -221.28718 0 866371 -221.28718 -221.28718 -1.2047715e-08 -1.6454479e-08 -1.0248545e-08 -9.4401208e-09 -221.28718 0 Loop time of 10.2917 on 1 procs for 1015 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 = -221.286104162 -221.287179915 -221.287179915 Force two-norm initial, final = 0.491 5.5155e-11 Force max component initial, final = 0.466608 3.64128e-11 Final line search alpha, max atom move = 1 3.64128e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3391 | 9.3391 | 9.3391 | 0.0 | 90.74 Neigh | 0.19309 | 0.19309 | 0.19309 | 0.0 | 1.88 Comm | 0.23572 | 0.23572 | 0.23572 | 0.0 | 2.29 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0020761 | 0.0020761 | 0.0020761 | 0.0 | 0.02 Other | | 0.5214 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 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 : 866371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866371 -221.34822 -221.34822 -67.86246 70.037575 7.9492827 -281.57424 -221.34822 0 866400 -221.35001 -221.35001 -6.3573043 -10.650272 -3.3254005 -5.0962401 -221.35001 0 866500 -221.35017 -221.35017 -2.4168099 -3.4669755 -2.0298224 -1.7536317 -221.35017 0 866600 -221.35018 -221.35018 -0.089253263 0.083761449 0.020203824 -0.37172506 -221.35018 0 866700 -221.35018 -221.35018 -0.00089104805 0.20270468 -0.01701843 -0.1883594 -221.35018 0 866800 -221.35018 -221.35018 -0.013045801 -0.22858958 0.2092465 -0.01979432 -221.35018 0 866900 -221.35018 -221.35018 0.0041670667 0.013896185 0.012358533 -0.013753518 -221.35018 0 867000 -221.35018 -221.35018 1.5331572e-05 -2.0963009e-05 3.6640147e-05 3.0317577e-05 -221.35018 0 867100 -221.35018 -221.35018 5.1918307e-07 5.9550573e-07 4.2258902e-07 5.3945445e-07 -221.35018 0 867200 -221.35018 -221.35018 5.6733593e-09 7.6715781e-09 4.3038054e-09 5.0446944e-09 -221.35018 0 867300 -221.35018 -221.35018 5.670485e-10 8.5877843e-10 4.0923185e-10 4.3313521e-10 -221.35018 0 867383 -221.35018 -221.35018 -4.4566631e-10 2.4514578e-10 -3.2128063e-10 -1.2608641e-09 -221.35018 0 Loop time of 10.3182 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.348215411 -221.350177551 -221.350177551 Force two-norm initial, final = 0.656242 3.85086e-12 Force max component initial, final = 0.623144 2.79048e-12 Final line search alpha, max atom move = 1 2.79048e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9419 | 8.9419 | 8.9419 | 0.0 | 86.66 Neigh | 0.33234 | 0.33234 | 0.33234 | 0.0 | 3.22 Comm | 0.3391 | 0.3391 | 0.3391 | 0.0 | 3.29 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.042685 | 0.042685 | 0.042685 | 0.0 | 0.41 Other | | 0.6619 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 867383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867383 -221.42651 -221.42651 -70.553946 110.45824 19.503069 -341.62315 -221.42651 0 867400 -221.42907 -221.42907 4.9351097 2.1502545 3.5457213 9.1093534 -221.42907 0 867500 -221.42947 -221.42947 -0.46401371 -0.61865215 -1.6580929 0.88470396 -221.42947 0 867600 -221.42947 -221.42947 0.21817275 -0.55303018 2.2604198 -1.0528714 -221.42947 0 867700 -221.42947 -221.42947 -0.053075118 0.1265252 0.16002863 -0.44577918 -221.42947 0 867800 -221.42947 -221.42947 -0.01514537 -0.012498988 -0.021700019 -0.011237103 -221.42947 0 867900 -221.42947 -221.42947 3.425102e-06 -9.1311605e-05 9.7846861e-06 9.1802225e-05 -221.42947 0 868000 -221.42947 -221.42947 7.8237478e-07 6.5028279e-06 -4.2142457e-06 5.8542125e-08 -221.42947 0 868100 -221.42947 -221.42947 2.1764278e-08 -1.5202321e-08 4.5720198e-08 3.4774957e-08 -221.42947 0 868200 -221.42947 -221.42947 -4.107973e-10 -9.2721537e-10 -5.9228893e-10 2.871124e-10 -221.42947 0 868211 -221.42947 -221.42947 2.4719824e-09 1.0838004e-08 1.4061781e-09 -4.8282351e-09 -221.42947 0 Loop time of 8.43422 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.426507969 -221.429471484 -221.429471484 Force two-norm initial, final = 0.812378 2.65054e-11 Force max component initial, final = 0.755857 2.397e-11 Final line search alpha, max atom move = 1 2.397e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2545 | 7.2545 | 7.2545 | 0.0 | 86.01 Neigh | 0.29658 | 0.29658 | 0.29658 | 0.0 | 3.52 Comm | 0.28685 | 0.28685 | 0.28685 | 0.0 | 3.40 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0016136 | 0.0016136 | 0.0016136 | 0.0 | 0.02 Other | | 0.5944 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 868211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868211 -221.5204 -221.5204 -85.917003 120.28329 23.194797 -401.2291 -221.5204 0 868300 -221.52454 -221.52454 3.3013666 9.7668936 2.0297875 -1.8925813 -221.52454 0 868400 -221.52459 -221.52459 0.06411065 -0.20117819 0.016885269 0.37662487 -221.52459 0 868500 -221.52459 -221.52459 0.83598355 0.83408808 0.61832099 1.0555416 -221.52459 0 868600 -221.52459 -221.52459 -0.01147686 0.01226325 -0.010454759 -0.036239072 -221.52459 0 868700 -221.52459 -221.52459 -2.4244776e-05 -2.6531495e-05 -2.3721988e-05 -2.2480845e-05 -221.52459 0 868800 -221.52459 -221.52459 -1.8040138e-08 -2.5982771e-08 -1.0942601e-07 8.1288364e-08 -221.52459 0 868809 -221.52459 -221.52459 -1.6124461e-07 -7.269696e-08 -3.8694571e-10 -4.1064992e-07 -221.52459 0 Loop time of 6.22145 on 1 procs for 598 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.520401336 -221.524593021 -221.524593021 Force two-norm initial, final = 0.948254 9.77046e-10 Force max component initial, final = 0.887508 9.08438e-10 Final line search alpha, max atom move = 1 9.08438e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9798 | 4.9798 | 4.9798 | 0.0 | 80.04 Neigh | 0.4007 | 0.4007 | 0.4007 | 0.0 | 6.44 Comm | 0.22223 | 0.22223 | 0.22223 | 0.0 | 3.57 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.021547 | 0.021547 | 0.021547 | 0.0 | 0.35 Other | | 0.597 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 868809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868809 -221.62788 -221.62788 -111.97981 98.188025 23.137616 -457.26508 -221.62788 0 868900 -221.63331 -221.63331 -3.7818872 -13.327904 -3.7121489 5.6943915 -221.63331 0 869000 -221.63345 -221.63345 1.1045759 0.4817695 -3.1242566 5.9562147 -221.63345 0 869100 -221.63345 -221.63345 0.23322612 -1.3863402 1.7381576 0.34786091 -221.63345 0 869200 -221.63346 -221.63346 0.0096384074 0.077015889 0.036557502 -0.084658169 -221.63346 0 869300 -221.63346 -221.63346 0.13494623 0.4182933 0.27107776 -0.28453237 -221.63346 0 869400 -221.63346 -221.63346 -0.0069193399 0.24570769 0.085609365 -0.35207507 -221.63346 0 869500 -221.63346 -221.63346 -0.01820603 0.017937366 -0.032559533 -0.039995924 -221.63346 0 869600 -221.63346 -221.63346 0.00027803022 -0.007401788 0.01216431 -0.0039284316 -221.63346 0 869647 -221.63346 -221.63346 -0.0025019416 -0.0014913724 -0.0034336446 -0.0025808077 -221.63346 0 Loop time of 8.80563 on 1 procs for 838 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.62787673 -221.633455551 -221.633455551 Force two-norm initial, final = 1.05961 1.02405e-05 Force max component initial, final = 1.01115 7.59046e-06 Final line search alpha, max atom move = 1 7.59046e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4749 | 7.4749 | 7.4749 | 0.0 | 84.89 Neigh | 0.55967 | 0.55967 | 0.55967 | 0.0 | 6.36 Comm | 0.18507 | 0.18507 | 0.18507 | 0.0 | 2.10 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.021871 | 0.021871 | 0.021871 | 0.0 | 0.25 Other | | 0.5639 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 156 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 : 869647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869647 -221.74663 -221.74663 -121.14818 98.971569 32.669581 -495.08568 -221.74663 0 869700 -221.75312 -221.75312 9.8990446 -23.538594 -34.783686 88.019414 -221.75312 0 869800 -221.75335 -221.75335 4.2600764 7.7836286 0.033900422 4.9627001 -221.75335 0 869900 -221.75335 -221.75335 -0.28499868 -0.28623944 0.013403228 -0.58215982 -221.75335 0 870000 -221.75335 -221.75335 0.17936411 -0.70507954 1.7871334 -0.54396152 -221.75335 0 870100 -221.75335 -221.75335 -0.44562982 -0.53686927 -0.31037521 -0.48964498 -221.75335 0 870200 -221.75335 -221.75335 -0.00081152932 0.029647554 0.042060261 -0.074142403 -221.75335 0 870300 -221.75335 -221.75335 -0.0043933161 -0.0019561908 -0.0063250936 -0.0048986638 -221.75335 0 870400 -221.75335 -221.75335 -0.00021334278 -0.00027023275 -7.042308e-05 -0.0002993725 -221.75335 0 870417 -221.75335 -221.75335 0.0037746633 0.011606047 -0.0060173549 0.005735298 -221.75335 0 Loop time of 7.92882 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 = -221.746630301 -221.753352393 -221.753352393 Force two-norm initial, final = 1.14521 3.16817e-05 Force max component initial, final = 1.09437 2.56398e-05 Final line search alpha, max atom move = 1 2.56398e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8087 | 6.8087 | 6.8087 | 0.0 | 85.87 Neigh | 0.39934 | 0.39934 | 0.39934 | 0.0 | 5.04 Comm | 0.17154 | 0.17154 | 0.17154 | 0.0 | 2.16 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0015035 | 0.0015035 | 0.0015035 | 0.0 | 0.02 Other | | 0.5475 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 870417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870417 -221.87327 -221.87327 -126.61095 92.227086 44.883322 -516.94326 -221.87327 0 870500 -221.88075 -221.88075 -3.0108397 -1.8992857 14.128406 -21.26164 -221.88075 0 870600 -221.88081 -221.88081 0.63778205 3.7872212 -3.031787 1.157912 -221.88081 0 870700 -221.88082 -221.88082 -0.23250246 0.19644956 -0.092160658 -0.80179629 -221.88082 0 870800 -221.88082 -221.88082 0.61362597 -0.1017311 0.90787817 1.0347308 -221.88082 0 870900 -221.88082 -221.88082 0.043273723 -0.1518502 0.17495645 0.10671492 -221.88082 0 871000 -221.88082 -221.88082 0.0016490951 0.0015238439 0.0035758594 -0.00015241809 -221.88082 0 871100 -221.88082 -221.88082 0.005257836 0.0087963935 0.0077615714 -0.0007844569 -221.88082 0 871200 -221.88082 -221.88082 8.9111507e-06 7.6728778e-06 9.598425e-06 9.4621493e-06 -221.88082 0 871300 -221.88082 -221.88082 -2.5355534e-08 -2.3050777e-08 -2.885045e-08 -2.4165376e-08 -221.88082 0 871356 -221.88082 -221.88082 3.5719338e-10 -1.5999983e-09 -6.7280186e-10 3.3443803e-09 -221.88082 0 Loop time of 10.0602 on 1 procs for 939 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 = -221.873272457 -221.880817104 -221.880817104 Force two-norm initial, final = 1.19337 8.75724e-12 Force max component initial, final = 1.14223 7.39078e-12 Final line search alpha, max atom move = 1 7.39078e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8137 | 8.8137 | 8.8137 | 0.0 | 87.61 Neigh | 0.41951 | 0.41951 | 0.41951 | 0.0 | 4.17 Comm | 0.15877 | 0.15877 | 0.15877 | 0.0 | 1.58 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0019057 | 0.0019057 | 0.0019057 | 0.0 | 0.02 Other | | 0.666 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871356 -222.00309 -222.00309 -127.25018 76.61181 60.239648 -518.60199 -222.00309 0 871400 -222.01043 -222.01043 3.1045862 -3.3303084 9.4225909 3.2214762 -222.01043 0 871500 -222.01091 -222.01091 -0.20842334 -0.26949454 -0.34697372 -0.008801762 -222.01091 0 871600 -222.01092 -222.01092 0.32578403 0.97870443 -2.0115316 2.0101792 -222.01092 0 871700 -222.01092 -222.01092 0.20427151 0.051664299 0.30407684 0.25707337 -222.01092 0 871800 -222.01092 -222.01092 0.003309733 0.0022758801 0.0051159935 0.0025373254 -222.01092 0 871900 -222.01092 -222.01092 2.2490469e-07 -8.018653e-07 -7.3698064e-07 2.21356e-06 -222.01092 0 871909 -222.01092 -222.01092 -3.7203738e-07 -1.9175298e-06 -8.7827017e-07 1.6796879e-06 -222.01092 0 Loop time of 6.27828 on 1 procs for 553 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.003093495 -222.010917037 -222.010917037 Force two-norm initial, final = 1.19536 9.85375e-09 Force max component initial, final = 1.14543 4.23272e-09 Final line search alpha, max atom move = 1 4.23272e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2676 | 5.2676 | 5.2676 | 0.0 | 83.90 Neigh | 0.48766 | 0.48766 | 0.48766 | 0.0 | 7.77 Comm | 0.1838 | 0.1838 | 0.1838 | 0.0 | 2.93 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.02 Other | | 0.3379 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 143 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 : 871909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871909 -222.12979 -222.12979 -121.8751 51.351884 78.941508 -495.91869 -222.12979 0 872000 -222.13681 -222.13681 -21.32451 -14.182668 -12.257944 -37.532919 -222.13681 0 872100 -222.13714 -222.13714 2.5270284 5.4453065 0.60776283 1.5280159 -222.13714 0 872200 -222.13716 -222.13716 -0.5619058 -0.27301675 -1.1323861 -0.28031459 -222.13716 0 872300 -222.13716 -222.13716 -0.055395826 -0.0071893053 -0.11048955 -0.048508622 -222.13716 0 872400 -222.13716 -222.13716 -0.097710793 -0.028043168 -0.047948095 -0.21714112 -222.13716 0 872500 -222.13716 -222.13716 -0.06774139 -0.15462893 -0.1039648 0.055369559 -222.13716 0 872600 -222.13716 -222.13716 -0.057078053 -0.075609422 0.044946091 -0.14057083 -222.13716 0 872700 -222.13716 -222.13716 -0.0095081121 -0.018224404 -0.045364834 0.035064902 -222.13716 0 872800 -222.13716 -222.13716 0.00037159661 0.00044640319 0.0003163324 0.00035205424 -222.13716 0 872900 -222.13716 -222.13716 -1.0677848e-05 -1.3121531e-05 -8.6433155e-06 -1.0268698e-05 -222.13716 0 873000 -222.13716 -222.13716 -5.7699766e-09 4.3682461e-08 1.6356311e-08 -7.7348702e-08 -222.13716 0 873002 -222.13716 -222.13716 -1.1615906e-06 -1.7801005e-06 -8.342226e-07 -8.7044878e-07 -222.13716 0 Loop time of 12.3194 on 1 procs for 1093 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 = -222.129785179 -222.13715773 -222.13715773 Force two-norm initial, final = 1.14392 4.75335e-09 Force max component initial, final = 1.0949 3.92804e-09 Final line search alpha, max atom move = 1 3.92804e-09 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.481 | 10.481 | 10.481 | 0.0 | 85.08 Neigh | 0.79644 | 0.79644 | 0.79644 | 0.0 | 6.46 Comm | 0.34706 | 0.34706 | 0.34706 | 0.0 | 2.82 Output | 0.020677 | 0.020677 | 0.020677 | 0.0 | 0.17 Modify | 0.022473 | 0.022473 | 0.022473 | 0.0 | 0.18 Other | | 0.6514 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 213 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 : 873002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873002 -222.24578 -222.24578 -123.48558 -2.2226785 99.02197 -467.25602 -222.24578 0 873100 -222.25214 -222.25214 5.0667522 4.8801722 4.8578626 5.4622219 -222.25214 0 873200 -222.25222 -222.25222 -1.0928812 -2.5683545 0.075247875 -0.78553714 -222.25222 0 873300 -222.25223 -222.25223 -0.21113317 -0.37564293 0.12657204 -0.38432861 -222.25223 0 873400 -222.25223 -222.25223 -0.070566791 -0.17163128 -0.016131704 -0.023937385 -222.25223 0 873500 -222.25223 -222.25223 -0.016414994 -0.042027625 -0.0073415082 0.00012415233 -222.25223 0 873600 -222.25223 -222.25223 -0.0025943621 0.00051992473 -0.0030190501 -0.0052839609 -222.25223 0 873700 -222.25223 -222.25223 -0.00045074314 -0.00084972207 -0.001072051 0.0005695437 -222.25223 0 873703 -222.25223 -222.25223 0.00045038512 0.00085774781 0.0014901531 -0.00099674559 -222.25223 0 Loop time of 8.02528 on 1 procs for 701 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.245783754 -222.252233088 -222.252233088 Force two-norm initial, final = 1.08083 5.34547e-06 Force max component initial, final = 1.03124 3.28734e-06 Final line search alpha, max atom move = 1 3.28734e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7233 | 6.7233 | 6.7233 | 0.0 | 83.78 Neigh | 0.64459 | 0.64459 | 0.64459 | 0.0 | 8.03 Comm | 0.14753 | 0.14753 | 0.14753 | 0.0 | 1.84 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0014014 | 0.0014014 | 0.0014014 | 0.0 | 0.02 Other | | 0.5082 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 873703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873703 -222.34575 -222.34575 -114.38524 -48.852909 119.64427 -413.94708 -222.34575 0 873800 -222.35049 -222.35049 3.408067 -23.35805 -11.908522 45.490773 -222.35049 0 873900 -222.35064 -222.35064 -0.087554915 -1.0659287 -1.2765952 2.0798592 -222.35064 0 874000 -222.35064 -222.35064 0.74452468 1.3406835 1.2501719 -0.35728137 -222.35064 0 874100 -222.35065 -222.35065 -0.16091078 -0.27406921 -0.1238591 -0.084804049 -222.35065 0 874200 -222.35065 -222.35065 -0.036003318 -0.047421742 0.037742404 -0.098330615 -222.35065 0 874300 -222.35065 -222.35065 0.0072922026 0.016296069 -0.03934991 0.044930448 -222.35065 0 874400 -222.35065 -222.35065 -0.00064442033 -0.0023561241 -0.0067053661 0.0071282293 -222.35065 0 874500 -222.35065 -222.35065 2.3565234e-07 1.3052233e-05 -1.4631753e-05 2.2864774e-06 -222.35065 0 874600 -222.35065 -222.35065 -1.3056605e-09 -1.3424902e-09 -3.4435638e-09 8.6907248e-10 -222.35065 0 874656 -222.35065 -222.35065 -2.1654634e-10 -4.6540768e-10 3.7665208e-10 -5.6088343e-10 -222.35065 0 Loop time of 9.64656 on 1 procs for 953 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.345752398 -222.350646871 -222.350646871 Force two-norm initial, final = 0.978299 3.23779e-12 Force max component initial, final = 0.913277 1.23765e-12 Final line search alpha, max atom move = 1 1.23765e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0637 | 8.0637 | 8.0637 | 0.0 | 83.59 Neigh | 0.70393 | 0.70393 | 0.70393 | 0.0 | 7.30 Comm | 0.16892 | 0.16892 | 0.16892 | 0.0 | 1.75 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.038501 | 0.038501 | 0.038501 | 0.0 | 0.40 Other | | 0.6712 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 153 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 : 874656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874656 -222.42459 -222.42459 -95.053429 -122.08404 143.75318 -306.82942 -222.42459 0 874700 -222.4273 -222.4273 -2.3501905 -1.0476883 2.1972549 -8.2001382 -222.4273 0 874800 -222.42745 -222.42745 1.6502798 1.2493669 1.2404077 2.4610648 -222.42745 0 874900 -222.42745 -222.42745 -0.49702906 -0.41533748 -0.32059972 -0.75514998 -222.42745 0 875000 -222.42745 -222.42745 1.0234686 0.63653326 0.49909104 1.9347816 -222.42745 0 875100 -222.42745 -222.42745 -0.50227983 -0.28940796 -0.2136495 -1.003782 -222.42745 0 875200 -222.42745 -222.42745 -0.027895554 0.084246726 -0.093184366 -0.074749021 -222.42745 0 875300 -222.42745 -222.42745 -9.9486663e-05 0.0031360152 -0.0036555598 0.0002210846 -222.42745 0 875400 -222.42745 -222.42745 1.9817635e-05 3.4547778e-05 -0.00010857287 0.000133478 -222.42745 0 875427 -222.42745 -222.42745 -0.00020683124 -0.00098586836 -0.00085639828 0.0012217729 -222.42745 0 Loop time of 7.88711 on 1 procs for 771 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.424587121 -222.427452839 -222.427452839 Force two-norm initial, final = 0.809693 3.96335e-06 Force max component initial, final = 0.676721 2.69498e-06 Final line search alpha, max atom move = 1 2.69498e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8663 | 6.8663 | 6.8663 | 0.0 | 87.06 Neigh | 0.37347 | 0.37347 | 0.37347 | 0.0 | 4.74 Comm | 0.085159 | 0.085159 | 0.085159 | 0.0 | 1.08 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.021947 | 0.021947 | 0.021947 | 0.0 | 0.28 Other | | 0.54 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875427 -222.47357 -222.47357 -46.293629 -134.05823 168.49454 -173.31719 -222.47357 0 875500 -222.47461 -222.47461 -1.0882781 -1.084026 18.367086 -20.547894 -222.47461 0 875600 -222.47463 -222.47463 -0.051315143 -0.24537867 0.053912645 0.037520592 -222.47463 0 875700 -222.47463 -222.47463 0.038260136 0.41429112 0.20830918 -0.50781989 -222.47463 0 875800 -222.47463 -222.47463 0.013624198 0.088568181 0.067011704 -0.11470729 -222.47463 0 875900 -222.47463 -222.47463 -0.0045791664 0.0021486464 -0.014957949 -0.00092819615 -222.47463 0 876000 -222.47463 -222.47463 -5.0679751e-06 -1.211257e-05 -5.8584369e-06 2.7670814e-06 -222.47463 0 876021 -222.47463 -222.47463 9.1662103e-06 3.6588639e-06 7.7111385e-07 2.3068653e-05 -222.47463 0 Loop time of 6.1117 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 = -222.473569895 -222.474626166 -222.474626166 Force two-norm initial, final = 0.616817 5.53269e-08 Force max component initial, final = 0.382165 5.08714e-08 Final line search alpha, max atom move = 1 5.08714e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2936 | 5.2936 | 5.2936 | 0.0 | 86.61 Neigh | 0.31727 | 0.31727 | 0.31727 | 0.0 | 5.19 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 1.74 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.021479 | 0.021479 | 0.021479 | 0.0 | 0.35 Other | | 0.3725 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 71 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 : 876021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876021 -222.49133 -222.49133 -16.76699 -170.73261 182.46351 -62.031873 -222.49133 0 876100 -222.4916 -222.4916 -0.61184379 -0.47985722 0.52802548 -1.8836996 -222.4916 0 876200 -222.4916 -222.4916 -0.18481833 0.15945444 -0.15077037 -0.56313905 -222.4916 0 876300 -222.4916 -222.4916 -0.2159051 -0.36717656 0.31224104 -0.59277978 -222.4916 0 876400 -222.4916 -222.4916 -0.12347092 -0.18671383 -0.082160972 -0.10153797 -222.4916 0 876500 -222.4916 -222.4916 -0.0011733848 -0.0024675184 -0.00029296923 -0.00075966675 -222.4916 0 876600 -222.4916 -222.4916 3.1403084e-06 -4.8847063e-05 7.246981e-05 -1.4201821e-05 -222.4916 0 876700 -222.4916 -222.4916 4.5020881e-07 1.1334565e-06 2.8564641e-06 -2.6392942e-06 -222.4916 0 876800 -222.4916 -222.4916 -1.2776754e-08 -1.3873271e-08 -1.4399323e-08 -1.0057669e-08 -222.4916 0 876870 -222.4916 -222.4916 5.9280259e-10 1.8326083e-09 1.9220886e-09 -1.9762892e-09 -222.4916 0 Loop time of 8.43902 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.491330662 -222.491603012 -222.491603012 Force two-norm initial, final = 0.568883 1.35889e-11 Force max component initial, final = 0.402288 4.35739e-12 Final line search alpha, max atom move = 1 4.35739e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2352 | 7.2352 | 7.2352 | 0.0 | 85.73 Neigh | 0.13662 | 0.13662 | 0.13662 | 0.0 | 1.62 Comm | 0.28453 | 0.28453 | 0.28453 | 0.0 | 3.37 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.001672 | 0.001672 | 0.001672 | 0.0 | 0.02 Other | | 0.7808 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 876870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876870 -222.48214 -222.48214 9.4718779 -194.29175 187.52168 35.185708 -222.48214 0 876900 -222.48234 -222.48234 0.46835239 1.0194586 -3.1812853 3.5668839 -222.48234 0 877000 -222.48234 -222.48234 -0.069721699 -0.16780786 -0.077961808 0.036604572 -222.48234 0 877100 -222.48234 -222.48234 -0.33786981 -0.23456406 -0.56307884 -0.21596653 -222.48234 0 877200 -222.48234 -222.48234 -0.090558209 -0.15280871 -0.084390164 -0.034475758 -222.48234 0 877300 -222.48234 -222.48234 0.0071189273 0.30421693 0.06188044 -0.34474059 -222.48234 0 877400 -222.48234 -222.48234 -0.013597661 -0.019398012 -0.030298773 0.0089038027 -222.48234 0 877500 -222.48234 -222.48234 0.00021930382 0.00044349257 0.00028825358 -7.3834693e-05 -222.48234 0 877600 -222.48234 -222.48234 -3.1453342e-08 4.7759007e-07 1.1908711e-06 -1.7628212e-06 -222.48234 0 877695 -222.48234 -222.48234 1.7838312e-09 1.6935625e-09 1.1817613e-09 2.4761697e-09 -222.48234 0 Loop time of 8.16577 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 = -222.482140357 -222.482340935 -222.482340935 Force two-norm initial, final = 0.600801 9.25502e-12 Force max component initial, final = 0.428349 5.45903e-12 Final line search alpha, max atom move = 1 5.45903e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3587 | 7.3587 | 7.3587 | 0.0 | 90.12 Neigh | 0.029005 | 0.029005 | 0.029005 | 0.0 | 0.36 Comm | 0.14891 | 0.14891 | 0.14891 | 0.0 | 1.82 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.017847 | 0.017847 | 0.017847 | 0.0 | 0.22 Other | | 0.611 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 877695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877695 -222.45304 -222.45304 29.555064 -202.51758 182.90145 108.28132 -222.45304 0 877700 -222.45341 -222.45341 -17.990145 9.4898358 13.545193 -77.005463 -222.45341 0 877800 -222.45353 -222.45353 -0.7268011 -2.5552729 1.6452099 -1.2703403 -222.45353 0 877900 -222.45354 -222.45354 -0.318785 -0.35145343 -0.14427129 -0.46063027 -222.45354 0 878000 -222.45354 -222.45354 -0.11449734 -0.1043861 -0.12108921 -0.11801671 -222.45354 0 878100 -222.45354 -222.45354 -0.0067483487 -0.0045868606 -0.0034164448 -0.012241741 -222.45354 0 878200 -222.45354 -222.45354 -2.2864375e-05 -7.4296826e-06 -4.7424939e-05 -1.3738502e-05 -222.45354 0 878217 -222.45354 -222.45354 -9.5461586e-07 -1.8409323e-05 -7.1923552e-06 2.2737831e-05 -222.45354 0 Loop time of 5.32263 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.453035145 -222.453537107 -222.453537107 Force two-norm initial, final = 0.649975 7.47496e-08 Force max component initial, final = 0.446494 5.01276e-08 Final line search alpha, max atom move = 1 5.01276e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5809 | 4.5809 | 4.5809 | 0.0 | 86.07 Neigh | 0.20847 | 0.20847 | 0.20847 | 0.0 | 3.92 Comm | 0.11556 | 0.11556 | 0.11556 | 0.0 | 2.17 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.02 Other | | 0.4165 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 46 Dangerous builds = 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 : 878217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878217 -222.41213 -222.41213 42.102053 -195.88989 169.45179 152.74425 -222.41213 0 878300 -222.41293 -222.41293 -0.4353839 0.79024978 -1.8449004 -0.25150104 -222.41293 0 878400 -222.41294 -222.41294 -0.57002809 -0.71699686 -0.22820379 -0.76488362 -222.41294 0 878500 -222.41294 -222.41294 0.04847255 0.34335882 0.29499654 -0.4929377 -222.41294 0 878600 -222.41294 -222.41294 -0.0038270941 0.041477298 0.064567713 -0.11752629 -222.41294 0 878700 -222.41294 -222.41294 0.0015918719 0.012500381 0.00525691 -0.012981675 -222.41294 0 878800 -222.41294 -222.41294 0.00031925317 0.0016313008 0.00033886727 -0.0010124085 -222.41294 0 878819 -222.41294 -222.41294 2.446373e-05 4.0697606e-05 3.4198849e-05 -1.5052644e-06 -222.41294 0 Loop time of 6.09898 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.412127865 -222.412939414 -222.412939414 Force two-norm initial, final = 0.668094 1.81966e-07 Force max component initial, final = 0.431911 8.97723e-08 Final line search alpha, max atom move = 1 8.97723e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3512 | 5.3512 | 5.3512 | 0.0 | 87.74 Neigh | 0.25975 | 0.25975 | 0.25975 | 0.0 | 4.26 Comm | 0.098677 | 0.098677 | 0.098677 | 0.0 | 1.62 Output | 0.016476 | 0.016476 | 0.016476 | 0.0 | 0.27 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.02 Other | | 0.3717 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878819 -222.36725 -222.36725 53.727327 -167.77121 157.35471 171.59848 -222.36725 0 878900 -222.36819 -222.36819 -5.1906317 -20.600857 11.390295 -6.361333 -222.36819 0 879000 -222.3682 -222.3682 -0.83431157 -0.15165153 -0.78472497 -1.5665582 -222.3682 0 879100 -222.3682 -222.3682 0.66590107 -0.5743346 0.63605293 1.9359849 -222.3682 0 879200 -222.36821 -222.36821 0.97689358 3.6725458 -1.195317 0.45345192 -222.36821 0 879300 -222.36821 -222.36821 -0.012978416 -0.077720812 0.029617134 0.0091684307 -222.36821 0 879400 -222.36821 -222.36821 -0.041574778 -0.0066360971 -0.054054823 -0.064033415 -222.36821 0 879500 -222.36821 -222.36821 0.040634896 0.021730954 0.081120149 0.019053584 -222.36821 0 879600 -222.36821 -222.36821 -0.0024811155 -0.0026475625 -0.0031969624 -0.0015988215 -222.36821 0 879700 -222.36821 -222.36821 -8.3335944e-06 -3.4266635e-05 -2.3973029e-05 3.3238881e-05 -222.36821 0 879711 -222.36821 -222.36821 6.7729606e-07 -3.964854e-06 -6.2526271e-06 1.2249369e-05 -222.36821 0 Loop time of 8.99098 on 1 procs for 892 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.367248838 -222.368207805 -222.368207805 Force two-norm initial, final = 0.639444 5.30891e-08 Force max component initial, final = 0.37839 2.70096e-08 Final line search alpha, max atom move = 1 2.70096e-08 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9974 | 7.9974 | 7.9974 | 0.0 | 88.95 Neigh | 0.2799 | 0.2799 | 0.2799 | 0.0 | 3.11 Comm | 0.1339 | 0.1339 | 0.1339 | 0.0 | 1.49 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.022065 | 0.022065 | 0.022065 | 0.0 | 0.25 Other | | 0.5574 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 879711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879711 -222.32589 -222.32589 50.414218 -139.98204 129.77661 161.44808 -222.32589 0 879800 -222.32671 -222.32671 -2.3826544 -6.6676798 -0.39677528 -0.083508176 -222.32671 0 879900 -222.32672 -222.32672 0.11400045 0.19825452 0.47225811 -0.32851128 -222.32672 0 880000 -222.32672 -222.32672 -0.029626367 -0.09050798 0.057032912 -0.055404031 -222.32672 0 880096 -222.32672 -222.32672 -0.0015242126 -0.0033139699 -0.0019907083 0.00073204026 -222.32672 0 Loop time of 4.09967 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.325894542 -222.326721877 -222.326721877 Force two-norm initial, final = 0.558141 1.34102e-05 Force max component initial, final = 0.356064 7.31136e-06 Final line search alpha, max atom move = 1 7.31136e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3272 | 3.3272 | 3.3272 | 0.0 | 81.16 Neigh | 0.30495 | 0.30495 | 0.30495 | 0.0 | 7.44 Comm | 0.14845 | 0.14845 | 0.14845 | 0.0 | 3.62 Output | 0.020435 | 0.020435 | 0.020435 | 0.0 | 0.50 Modify | 0.021136 | 0.021136 | 0.021136 | 0.0 | 0.52 Other | | 0.2775 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880096 -222.29315 -222.29315 61.967695 -82.802914 98.751946 169.95405 -222.29315 0 880100 -222.2933 -222.2933 -127.56657 -171.59319 -167.66766 -43.438856 -222.2933 0 880200 -222.29385 -222.29385 -5.4549274 -6.8699996 -0.40944835 -9.0853343 -222.29385 0 880300 -222.29386 -222.29386 0.43409178 -0.45287778 0.86047406 0.89467905 -222.29386 0 880400 -222.29386 -222.29386 -0.37023479 0.36777545 -0.23962982 -1.23885 -222.29386 0 880500 -222.29386 -222.29386 0.00090219852 0.25720083 -0.005579683 -0.24891456 -222.29386 0 880600 -222.29386 -222.29386 -0.027391435 -0.14719115 0.017483713 0.047533134 -222.29386 0 880700 -222.29386 -222.29386 -0.0050257143 -0.0014760869 -0.0054486511 -0.008152405 -222.29386 0 880800 -222.29386 -222.29386 -7.1976556e-07 -0.0048351537 -0.0043772226 0.009210217 -222.29386 0 880840 -222.29386 -222.29386 -0.0020889426 -0.0020170188 -0.0039638672 -0.0002859418 -222.29386 0 Loop time of 7.6189 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 = -222.293152042 -222.293855787 -222.293855787 Force two-norm initial, final = 0.47657 9.87683e-06 Force max component initial, final = 0.374876 8.74372e-06 Final line search alpha, max atom move = 1 8.74372e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7104 | 6.7104 | 6.7104 | 0.0 | 88.08 Neigh | 0.29038 | 0.29038 | 0.29038 | 0.0 | 3.81 Comm | 0.25103 | 0.25103 | 0.25103 | 0.0 | 3.29 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0014422 | 0.0014422 | 0.0014422 | 0.0 | 0.02 Other | | 0.3654 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 880840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880840 -222.27166 -222.27166 36.507034 -64.358342 65.64458 108.23486 -222.27166 0 880900 -222.27196 -222.27196 -1.9229442 -2.2177725 0.46472974 -4.0157898 -222.27196 0 881000 -222.27197 -222.27197 0.28942151 1.0439011 1.372205 -1.5478416 -222.27197 0 881100 -222.27198 -222.27198 -0.0082070971 0.034213131 0.06869211 -0.12752653 -222.27198 0 881200 -222.27198 -222.27198 -0.021388955 -0.021550619 -0.015059268 -0.027556979 -222.27198 0 881300 -222.27198 -222.27198 0.0043110444 -0.0030800955 -0.0097895295 0.025802758 -222.27198 0 881400 -222.27198 -222.27198 -0.00096951805 0.016464406 0.0043327962 -0.023705757 -222.27198 0 881500 -222.27198 -222.27198 -0.0013702398 -0.0063794942 -0.00076770186 0.0030364767 -222.27198 0 881600 -222.27198 -222.27198 -0.00054358607 -0.0016876867 0.00064146102 -0.00058453258 -222.27198 0 881646 -222.27198 -222.27198 4.0514621e-09 9.1859836e-09 8.1697021e-09 -5.2012993e-09 -222.27198 0 Loop time of 8.16204 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 = linesearch alpha is zero Energy initial, next-to-last, final = -222.271660392 -222.271975429 -222.271975429 Force two-norm initial, final = 0.317445 5.07191e-10 Force max component initial, final = 0.238775 1.03838e-10 Final line search alpha, max atom move = 0.5 5.19188e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2715 | 7.2715 | 7.2715 | 0.0 | 89.09 Neigh | 0.34893 | 0.34893 | 0.34893 | 0.0 | 4.28 Comm | 0.1469 | 0.1469 | 0.1469 | 0.0 | 1.80 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.021941 | 0.021941 | 0.021941 | 0.0 | 0.27 Other | | 0.3725 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 881646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881646 -222.26197 -222.26197 10.341204 -35.780022 26.149844 40.65379 -222.26197 0 881700 -222.26202 -222.26202 0.093657253 -0.068611993 0.1164893 0.23309445 -222.26202 0 881800 -222.26202 -222.26202 -0.18770622 -1.179726 0.1762729 0.44033446 -222.26202 0 881900 -222.26202 -222.26202 -0.096387521 -0.17224547 -0.17228182 0.055364727 -222.26202 0 882000 -222.26203 -222.26203 0.00059572559 0.00034583796 -0.0022571295 0.0036984683 -222.26203 0 882100 -222.26203 -222.26203 0.011906276 -0.0062637493 0.0026851721 0.039297404 -222.26203 0 882200 -222.26203 -222.26203 0.00031205981 0.00039314711 0.00015093533 0.00039209698 -222.26203 0 882300 -222.26203 -222.26203 2.132569e-06 8.797983e-06 1.1624052e-06 -3.5626812e-06 -222.26203 0 882400 -222.26203 -222.26203 3.507236e-08 -4.165085e-07 4.9633887e-07 2.5386702e-08 -222.26203 0 882462 -222.26203 -222.26203 -9.9013007e-09 4.2497503e-08 -2.6033225e-08 -4.616818e-08 -222.26203 0 Loop time of 8.08233 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 = -222.261966227 -222.262025054 -222.262025054 Force two-norm initial, final = 0.134785 1.55274e-10 Force max component initial, final = 0.089695 1.0186e-10 Final line search alpha, max atom move = 1 1.0186e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1729 | 7.1729 | 7.1729 | 0.0 | 88.75 Neigh | 0.046596 | 0.046596 | 0.046596 | 0.0 | 0.58 Comm | 0.23044 | 0.23044 | 0.23044 | 0.0 | 2.85 Output | 0.020612 | 0.020612 | 0.020612 | 0.0 | 0.26 Modify | 0.0016215 | 0.0016215 | 0.0016215 | 0.0 | 0.02 Other | | 0.6101 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 882462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882462 -222.26429 -222.26429 -2.0934552 5.9133262 -3.5362481 -8.6574437 -222.26429 0 882500 -222.2643 -222.2643 -0.025379953 0.15267914 -0.29002552 0.061206525 -222.2643 0 882600 -222.2643 -222.2643 0.40482203 -0.16002552 0.88771662 0.48677498 -222.2643 0 882700 -222.2643 -222.2643 0.006919152 0.014823693 0.024169527 -0.018235764 -222.2643 0 882734 -222.2643 -222.2643 0.0083199892 -0.008647661 0.034739236 -0.0011316076 -222.2643 0 Loop time of 2.70925 on 1 procs for 272 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.264289429 -222.264297153 -222.264297153 Force two-norm initial, final = 0.0258662 8.20435e-05 Force max component initial, final = 0.0191015 7.66476e-05 Final line search alpha, max atom move = 1 7.66476e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4603 | 2.4603 | 2.4603 | 0.0 | 90.81 Neigh | 0.046869 | 0.046869 | 0.046869 | 0.0 | 1.73 Comm | 0.030673 | 0.030673 | 0.030673 | 0.0 | 1.13 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.02 Other | | 0.1707 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 882734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882734 -222.27889 -222.27889 -7.8078653 47.696881 -31.502711 -39.617766 -222.27889 0 882800 -222.27896 -222.27896 0.42007515 0.58590844 0.65634589 0.017971115 -222.27896 0 882900 -222.27897 -222.27897 -0.45757351 -0.74115919 -0.34215105 -0.28941027 -222.27897 0 883000 -222.27897 -222.27897 0.27001473 0.31164447 0.20058058 0.29781915 -222.27897 0 883100 -222.27897 -222.27897 0.035710769 0.1670138 -0.14401581 0.084134315 -222.27897 0 883200 -222.27897 -222.27897 5.5751205e-06 1.1954673e-05 -6.9699721e-06 1.174066e-05 -222.27897 0 883300 -222.27897 -222.27897 -1.1176245e-09 -2.3088122e-06 6.1599497e-07 1.6894644e-06 -222.27897 0 883400 -222.27897 -222.27897 -1.041518e-09 -8.048124e-10 -1.4275348e-09 -8.9220674e-10 -222.27897 0 883483 -222.27897 -222.27897 1.5403126e-10 7.1430943e-10 2.6967338e-10 -5.2188903e-10 -222.27897 0 Loop time of 7.47118 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.278886336 -222.2789653 -222.2789653 Force two-norm initial, final = 0.156298 4.04184e-12 Force max component initial, final = 0.105237 1.57588e-12 Final line search alpha, max atom move = 1 1.57588e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.585 | 6.585 | 6.585 | 0.0 | 88.14 Neigh | 0.11121 | 0.11121 | 0.11121 | 0.0 | 1.49 Comm | 0.22419 | 0.22419 | 0.22419 | 0.0 | 3.00 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.02 Other | | 0.5491 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 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 : 883483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883483 -222.30501 -222.30501 -5.8615284 93.872356 -33.262878 -78.194063 -222.30501 0 883500 -222.30523 -222.30523 -3.4785284 2.7884531 24.25179 -37.475828 -222.30523 0 883600 -222.30527 -222.30527 -0.45051243 -0.82685203 -0.29634375 -0.22834151 -222.30527 0 883700 -222.30527 -222.30527 -0.72747011 -0.62119672 -0.75465289 -0.80656072 -222.30527 0 883800 -222.30527 -222.30527 -0.41084023 -0.29909723 -0.429839 -0.50358446 -222.30527 0 883900 -222.30527 -222.30527 -0.038203703 -0.0034432668 -0.14460781 0.033439968 -222.30527 0 884000 -222.30527 -222.30527 0.011195878 0.0041439885 0.093352112 -0.063908466 -222.30527 0 884100 -222.30527 -222.30527 0.082223944 0.11008923 0.055755972 0.080826632 -222.30527 0 884200 -222.30527 -222.30527 0.015632975 -0.046267724 0.073754581 0.019412069 -222.30527 0 884263 -222.30527 -222.30527 -0.011515359 -0.02036942 -0.0074034811 -0.0067731755 -222.30527 0 Loop time of 7.74291 on 1 procs for 780 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.305010491 -222.305268591 -222.305268591 Force two-norm initial, final = 0.283848 5.01705e-05 Force max component initial, final = 0.207112 4.49347e-05 Final line search alpha, max atom move = 1 4.49347e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9845 | 6.9845 | 6.9845 | 0.0 | 90.20 Neigh | 0.16206 | 0.16206 | 0.16206 | 0.0 | 2.09 Comm | 0.14871 | 0.14871 | 0.14871 | 0.0 | 1.92 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0014884 | 0.0014884 | 0.0014884 | 0.0 | 0.02 Other | | 0.446 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 884263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884263 -222.3405 -222.3405 -49.671242 102.10495 -110.59916 -140.51951 -222.3405 0 884300 -222.34109 -222.34109 -1.0621713 1.7438062 6.1639705 -11.094291 -222.34109 0 884400 -222.34113 -222.34113 6.0752345 6.8215067 5.6470377 5.7571591 -222.34113 0 884500 -222.34114 -222.34114 0.0085364852 -0.29547134 -0.3185531 0.63963389 -222.34114 0 884600 -222.34114 -222.34114 0.099004703 0.15367775 0.18539242 -0.042056067 -222.34114 0 884700 -222.34114 -222.34114 -0.0051189863 -0.0057450887 -0.0052479073 -0.0043639628 -222.34114 0 884800 -222.34114 -222.34114 -0.00031313108 0.00045646006 0.0014186294 -0.0028144827 -222.34114 0 884900 -222.34114 -222.34114 -0.00091811317 -0.00025727267 -0.0014669791 -0.0010300877 -222.34114 0 885000 -222.34114 -222.34114 -1.407738e-05 8.9152353e-07 3.7177788e-06 -4.6841441e-05 -222.34114 0 885038 -222.34114 -222.34114 6.0894889e-08 -3.286766e-07 4.8590715e-07 2.5454116e-08 -222.34114 0 Loop time of 7.88733 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 = -222.34050437 -222.341137034 -222.341137034 Force two-norm initial, final = 0.460483 1.55527e-09 Force max component initial, final = 0.310024 1.07206e-09 Final line search alpha, max atom move = 1 1.07206e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8059 | 6.8059 | 6.8059 | 0.0 | 86.29 Neigh | 0.29039 | 0.29039 | 0.29039 | 0.0 | 3.68 Comm | 0.17517 | 0.17517 | 0.17517 | 0.0 | 2.22 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0015886 | 0.0015886 | 0.0015886 | 0.0 | 0.02 Other | | 0.614 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 885038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885038 -222.38163 -222.38163 -47.90829 143.33581 -129.6788 -157.38188 -222.38163 0 885100 -222.38243 -222.38243 -4.2276069 -5.4767764 -1.4302524 -5.775792 -222.38243 0 885200 -222.38246 -222.38246 0.14572994 -0.62062081 0.57350264 0.48430799 -222.38246 0 885300 -222.38246 -222.38246 0.097162852 0.48696828 -0.26175513 0.066275398 -222.38246 0 885400 -222.38246 -222.38246 -0.054853517 -0.047584619 -0.066026462 -0.050949471 -222.38246 0 885500 -222.38246 -222.38246 7.3875251e-06 7.8153923e-06 1.036375e-05 3.9834332e-06 -222.38246 0 885600 -222.38246 -222.38246 3.4031163e-08 4.2945888e-08 1.2515132e-08 4.663247e-08 -222.38246 0 885700 -222.38246 -222.38246 -1.8595564e-10 1.304406e-09 3.985334e-10 -2.2608063e-09 -222.38246 0 885772 -222.38246 -222.38246 -3.2039063e-09 2.0946201e-09 -7.6519768e-09 -4.0543623e-09 -222.38246 0 Loop time of 7.58743 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 = -222.381633687 -222.382459113 -222.382459113 Force two-norm initial, final = 0.556366 1.97965e-11 Force max component initial, final = 0.347184 1.68813e-11 Final line search alpha, max atom move = 1 1.68813e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4524 | 6.4524 | 6.4524 | 0.0 | 85.04 Neigh | 0.49338 | 0.49338 | 0.49338 | 0.0 | 6.50 Comm | 0.14605 | 0.14605 | 0.14605 | 0.0 | 1.92 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0014505 | 0.0014505 | 0.0014505 | 0.0 | 0.02 Other | | 0.4939 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 885772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885772 -222.42356 -222.42356 -34.538769 171.92759 -137.66826 -137.87564 -222.42356 0 885800 -222.42427 -222.42427 -1.9174046 0.78920825 0.59343173 -7.1348537 -222.42427 0 885900 -222.42434 -222.42434 0.13773413 0.21834698 -1.0128518 1.2077072 -222.42434 0 886000 -222.42434 -222.42434 0.5223587 0.31133657 0.52336995 0.73236958 -222.42434 0 886100 -222.42434 -222.42434 0.080301627 -0.61686167 0.29448395 0.5632826 -222.42434 0 886200 -222.42434 -222.42434 -0.0088610573 -0.12207224 0.0061770858 0.089311977 -222.42434 0 886300 -222.42434 -222.42434 -0.0039528835 -0.0066137301 -0.0054665781 0.00022165754 -222.42434 0 886400 -222.42434 -222.42434 -0.0012471119 0.0013394496 -0.0042260359 -0.0008547492 -222.42434 0 886500 -222.42434 -222.42434 3.8459281e-08 -8.0071223e-07 6.9334656e-07 2.2274351e-07 -222.42434 0 886600 -222.42434 -222.42434 9.2161436e-10 -8.793031e-09 -4.7548628e-10 1.203336e-08 -222.42434 0 886700 -222.42434 -222.42434 -1.4749367e-11 -4.2261236e-09 1.5638842e-09 2.6179913e-09 -222.42434 0 886800 -222.42434 -222.42434 -7.1425037e-09 1.4693955e-08 -1.5038099e-08 -2.1083367e-08 -222.42434 0 886837 -222.42434 -222.42434 5.0481348e-10 7.707797e-10 3.9647715e-10 3.471836e-10 -222.42434 0 Loop time of 10.5996 on 1 procs for 1065 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.423562564 -222.424341648 -222.424341648 Force two-norm initial, final = 0.579189 3.01483e-12 Force max component initial, final = 0.379227 1.69949e-12 Final line search alpha, max atom move = 1 1.69949e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4282 | 9.4282 | 9.4282 | 0.0 | 88.95 Neigh | 0.19986 | 0.19986 | 0.19986 | 0.0 | 1.89 Comm | 0.31057 | 0.31057 | 0.31057 | 0.0 | 2.93 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.018403 | 0.018403 | 0.018403 | 0.0 | 0.17 Other | | 0.6422 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 886837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886837 -222.46011 -222.46011 -8.4255406 216.20667 -147.7472 -93.736097 -222.46011 0 886900 -222.46066 -222.46066 -1.8593787 2.6336339 -0.16304548 -8.0487246 -222.46066 0 887000 -222.46068 -222.46068 -0.82605606 -1.5752194 -0.039221111 -0.86372768 -222.46068 0 887100 -222.46068 -222.46068 -0.63914696 -0.70753621 0.12602489 -1.3359296 -222.46068 0 887200 -222.46068 -222.46068 0.24468693 0.11675403 0.40636471 0.21094205 -222.46068 0 887300 -222.46068 -222.46068 0.0026671068 0.0046218056 5.3083632e-05 0.0033264313 -222.46068 0 887400 -222.46068 -222.46068 0.0012898861 0.0014069801 0.0053627861 -0.0029001081 -222.46068 0 887500 -222.46068 -222.46068 1.2019798e-05 2.5017052e-05 -5.785956e-06 1.6828298e-05 -222.46068 0 887600 -222.46068 -222.46068 -7.8887175e-06 -7.1572478e-06 -7.689548e-06 -8.8193566e-06 -222.46068 0 887611 -222.46068 -222.46068 3.2849582e-10 8.849779e-09 -8.4955574e-09 6.312659e-10 -222.46068 0 Loop time of 7.88449 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -222.460109956 -222.460682389 -222.460682389 Force two-norm initial, final = 0.617166 8.49558e-11 Force max component initial, final = 0.476853 1.95103e-11 Final line search alpha, max atom move = 0.5 9.75513e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9794 | 6.9794 | 6.9794 | 0.0 | 88.52 Neigh | 0.35567 | 0.35567 | 0.35567 | 0.0 | 4.51 Comm | 0.16263 | 0.16263 | 0.16263 | 0.0 | 2.06 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0014501 | 0.0014501 | 0.0014501 | 0.0 | 0.02 Other | | 0.3851 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 887611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887611 -222.48368 -222.48368 4.4423764 218.94688 -160.33204 -45.287706 -222.48368 0 887700 -222.48397 -222.48397 2.4020371 2.7625969 5.0376174 -0.59410293 -222.48397 0 887800 -222.48397 -222.48397 0.24334889 0.52482105 0.12431251 0.080913097 -222.48397 0 887900 -222.48397 -222.48397 0.048712689 0.0001603822 0.064298819 0.081678866 -222.48397 0 888000 -222.48397 -222.48397 0.0036430622 0.016778872 -0.0023348782 -0.0035148069 -222.48397 0 888100 -222.48397 -222.48397 6.9981388e-05 2.1457435e-05 0.00014329117 4.5195557e-05 -222.48397 0 888200 -222.48397 -222.48397 2.4081563e-07 -3.8398543e-07 1.2149277e-06 -1.0849535e-07 -222.48397 0 888219 -222.48397 -222.48397 -1.7653041e-06 -5.6474597e-06 -1.3276101e-05 1.3627648e-05 -222.48397 0 Loop time of 6.14629 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.48368127 -222.483968495 -222.483968495 Force two-norm initial, final = 0.608198 4.38367e-08 Force max component initial, final = 0.482871 3.0057e-08 Final line search alpha, max atom move = 1 3.0057e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3991 | 5.3991 | 5.3991 | 0.0 | 87.84 Neigh | 0.16841 | 0.16841 | 0.16841 | 0.0 | 2.74 Comm | 0.15508 | 0.15508 | 0.15508 | 0.0 | 2.52 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 0.02 Other | | 0.4223 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 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 : 888219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888219 -222.48585 -222.48585 -1.8289586 182.36595 -180.60959 -7.2432323 -222.48585 0 888300 -222.486 -222.486 0.48329402 -0.49365997 1.5114882 0.43205381 -222.486 0 888400 -222.48601 -222.48601 0.35308013 0.18783593 1.2606802 -0.38927572 -222.48601 0 888500 -222.48601 -222.48601 0.14723322 -0.24444837 0.062662639 0.6234854 -222.48601 0 888600 -222.48601 -222.48601 0.068589065 0.012686644 0.20369696 -0.010616403 -222.48601 0 888700 -222.48601 -222.48601 -0.01831055 -0.37737537 0.00085203789 0.32159168 -222.48601 0 888780 -222.48601 -222.48601 0.00039280922 -0.0062718275 0.027699589 -0.020249334 -222.48601 0 Loop time of 5.52345 on 1 procs for 561 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.485852117 -222.486007561 -222.486007561 Force two-norm initial, final = 0.566477 8.54707e-05 Force max component initial, final = 0.402198 6.11096e-05 Final line search alpha, max atom move = 1 6.11096e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0094 | 5.0094 | 5.0094 | 0.0 | 90.69 Neigh | 0.022917 | 0.022917 | 0.022917 | 0.0 | 0.41 Comm | 0.13053 | 0.13053 | 0.13053 | 0.0 | 2.36 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.02 Other | | 0.3594 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 888780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888780 -222.46057 -222.46057 -2.1324997 132.32903 -193.2588 54.532277 -222.46057 0 888800 -222.46084 -222.46084 6.7693272 10.273865 3.0927817 6.9413354 -222.46084 0 888900 -222.46086 -222.46086 -0.12127072 -0.61218541 1.2080671 -0.95969381 -222.46086 0 889000 -222.46086 -222.46086 0.12560153 0.26381041 0.20917049 -0.096176323 -222.46086 0 889100 -222.46086 -222.46086 0.16149157 0.30472221 0.28966083 -0.10990834 -222.46086 0 889200 -222.46086 -222.46086 0.00020041329 0.090513098 0.044165166 -0.13407702 -222.46086 0 889300 -222.46086 -222.46086 -0.0012038211 -0.0027740334 0.00057986734 -0.0014172973 -222.46086 0 889400 -222.46086 -222.46086 -4.7211743e-05 6.8332652e-05 -0.00014150911 -6.845877e-05 -222.46086 0 889456 -222.46086 -222.46086 -1.041589e-06 -7.248715e-07 -1.227736e-05 9.8774644e-06 -222.46086 0 Loop time of 6.67442 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.460571534 -222.460856976 -222.460856976 Force two-norm initial, final = 0.532531 3.48554e-08 Force max component initial, final = 0.42622 2.70856e-08 Final line search alpha, max atom move = 1 2.70856e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0582 | 6.0582 | 6.0582 | 0.0 | 90.77 Neigh | 0.04879 | 0.04879 | 0.04879 | 0.0 | 0.73 Comm | 0.13161 | 0.13161 | 0.13161 | 0.0 | 1.97 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.021573 | 0.021573 | 0.021573 | 0.0 | 0.32 Other | | 0.414 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 889456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889456 -222.40504 -222.40504 27.759504 95.295942 -182.70578 170.68835 -222.40504 0 889500 -222.40629 -222.40629 0.15637214 -2.0583152 -0.58131866 3.1087503 -222.40629 0 889600 -222.40636 -222.40636 0.086171433 -0.31256439 -0.65061957 1.2216983 -222.40636 0 889700 -222.40636 -222.40636 -0.15738495 -0.35365231 0.61303915 -0.73154168 -222.40636 0 889800 -222.40636 -222.40636 -0.028900789 -0.053944511 0.023665404 -0.056423259 -222.40636 0 889900 -222.40636 -222.40636 0.14010405 0.13816958 0.098801056 0.18334151 -222.40636 0 890000 -222.40636 -222.40636 0.0015634516 0.00038933098 0.0016453461 0.0026556776 -222.40636 0 890100 -222.40636 -222.40636 0.0018528046 0.0018467633 0.0029513333 0.00076031707 -222.40636 0 890200 -222.40636 -222.40636 -0.00011673868 -0.00011605841 -0.00010988769 -0.00012426995 -222.40636 0 890299 -222.40636 -222.40636 -1.8373869e-09 -4.4533003e-11 -3.3425318e-10 -5.1333746e-09 -222.40636 0 Loop time of 8.55427 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.405039984 -222.406360529 -222.406360529 Force two-norm initial, final = 0.600657 2.48248e-11 Force max component initial, final = 0.402943 1.13198e-11 Final line search alpha, max atom move = 1 1.13198e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4281 | 7.4281 | 7.4281 | 0.0 | 86.83 Neigh | 0.33403 | 0.33403 | 0.33403 | 0.0 | 3.90 Comm | 0.29151 | 0.29151 | 0.29151 | 0.0 | 3.41 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.0016689 | 0.0016689 | 0.0016689 | 0.0 | 0.02 Other | | 0.4987 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890299 -222.32182 -222.32182 83.36673 99.622208 -162.19188 312.66986 -222.32182 0 890300 -222.32203 -222.32203 -63.232913 -32.06189 -91.189057 -66.447793 -222.32203 0 890400 -222.32494 -222.32494 2.1092162 8.3409703 3.2658588 -5.2791805 -222.32494 0 890500 -222.32496 -222.32496 -0.44309254 0.17769261 -0.22190959 -1.2850606 -222.32496 0 890600 -222.32496 -222.32496 -0.35665094 -0.28337398 -0.2235768 -0.56300205 -222.32496 0 890700 -222.32496 -222.32496 -0.037020608 -0.27427705 0.38688368 -0.22366845 -222.32496 0 890800 -222.32496 -222.32496 0.16876785 0.13429976 0.30602105 0.065982738 -222.32496 0 890900 -222.32496 -222.32496 -0.029122223 -0.19494361 -0.093750799 0.20132774 -222.32496 0 891000 -222.32496 -222.32496 -0.041697823 0.0088408765 -0.043726447 -0.090207897 -222.32496 0 891100 -222.32496 -222.32496 -0.12996157 -0.18261951 -0.087589732 -0.11967545 -222.32496 0 891200 -222.32496 -222.32496 -0.0039903421 -0.00264169 -0.0056391744 -0.003690162 -222.32496 0 891280 -222.32496 -222.32496 -0.0014217277 -0.0017770158 -0.00099441654 -0.0014937509 -222.32496 0 Loop time of 9.92669 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.321820993 -222.324958985 -222.324958985 Force two-norm initial, final = 0.826899 5.5723e-06 Force max component initial, final = 0.689637 3.91984e-06 Final line search alpha, max atom move = 1 3.91984e-06 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6929 | 8.6929 | 8.6929 | 0.0 | 87.57 Neigh | 0.26944 | 0.26944 | 0.26944 | 0.0 | 2.71 Comm | 0.25188 | 0.25188 | 0.25188 | 0.0 | 2.54 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0019312 | 0.0019312 | 0.0019312 | 0.0 | 0.02 Other | | 0.7102 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 87 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891280 -222.21634 -222.21634 107.32805 15.018895 -125.82014 432.78539 -222.21634 0 891300 -222.22091 -222.22091 -1.3797395 6.3237073 18.068267 -28.531192 -222.22091 0 891400 -222.22162 -222.22162 -2.9730395 -0.82419416 -8.3145231 0.21959871 -222.22162 0 891500 -222.22163 -222.22163 -1.0701273 0.25635612 -1.12054 -2.346198 -222.22163 0 891600 -222.22163 -222.22163 -0.24737188 -0.58736598 -0.220334 0.065584334 -222.22163 0 891700 -222.22163 -222.22163 0.060240366 -0.19955147 0.074915257 0.30535732 -222.22163 0 891800 -222.22163 -222.22163 0.018040463 0.018377791 0.052536291 -0.016792693 -222.22163 0 891900 -222.22163 -222.22163 0.0052849028 0.065668654 -0.0096154962 -0.040198449 -222.22163 0 892000 -222.22163 -222.22163 -0.0004290425 -0.0046150504 0.0054355518 -0.002107629 -222.22163 0 892100 -222.22163 -222.22163 1.0043081e-05 2.9665275e-05 1.0380743e-05 -9.916775e-06 -222.22163 0 892151 -222.22163 -222.22163 1.9038666e-06 -3.7540061e-07 -8.4429826e-06 1.4529983e-05 -222.22163 0 Loop time of 8.96675 on 1 procs for 871 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.21634225 -222.221633185 -222.221633185 Force two-norm initial, final = 1.02154 3.89566e-08 Force max component initial, final = 0.95476 3.20477e-08 Final line search alpha, max atom move = 1 3.20477e-08 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5898 | 7.5898 | 7.5898 | 0.0 | 84.64 Neigh | 0.39851 | 0.39851 | 0.39851 | 0.0 | 4.44 Comm | 0.27776 | 0.27776 | 0.27776 | 0.0 | 3.10 Output | 0.020685 | 0.020685 | 0.020685 | 0.0 | 0.23 Modify | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.02 Other | | 0.6783 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 892151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892151 -222.09442 -222.09442 127.16853 -29.298813 -102.78121 513.58563 -222.09442 0 892200 -222.10128 -222.10128 -24.434361 -48.091531 -25.701273 0.48971987 -222.10128 0 892300 -222.10154 -222.10154 -1.3585728 -1.1583576 -1.4367 -1.4806607 -222.10154 0 892400 -222.10154 -222.10154 3.0359537 3.3581748 -0.45028615 6.1999725 -222.10154 0 892500 -222.10154 -222.10154 -0.32598337 7.1631636e-05 -0.52550018 -0.45252156 -222.10154 0 892600 -222.10154 -222.10154 0.027831648 0.12845231 0.1535169 -0.19847427 -222.10154 0 892700 -222.10154 -222.10154 -0.014128691 0.07096409 -0.13777039 0.02442023 -222.10154 0 892800 -222.10154 -222.10154 0.019864924 0.020365699 -0.0079726127 0.047201685 -222.10154 0 892900 -222.10154 -222.10154 0.00023479033 -2.6609119e-05 -9.6601567e-06 0.00074064026 -222.10154 0 892918 -222.10154 -222.10154 7.6237671e-05 -7.9600716e-05 -0.00020808036 0.00051639409 -222.10154 0 Loop time of 7.97251 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.094418297 -222.101544206 -222.101544206 Force two-norm initial, final = 1.18901 3.54682e-06 Force max component initial, final = 1.13331 1.13927e-06 Final line search alpha, max atom move = 1 1.13927e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8764 | 6.8764 | 6.8764 | 0.0 | 86.25 Neigh | 0.39916 | 0.39916 | 0.39916 | 0.0 | 5.01 Comm | 0.23762 | 0.23762 | 0.23762 | 0.0 | 2.98 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.02 Other | | 0.4575 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892918 -221.96434 -221.96434 138.96662 -65.620732 -80.387122 562.9077 -221.96434 0 893000 -221.97244 -221.97244 3.328029 6.327718 1.3336221 2.322747 -221.97244 0 893100 -221.97257 -221.97257 0.1976485 1.4893986 -1.6142584 0.71780533 -221.97257 0 893200 -221.97257 -221.97257 -0.84933504 -3.2194003 -0.53171937 1.2031146 -221.97257 0 893300 -221.97257 -221.97257 -0.060119106 -0.029825466 0.087235454 -0.23776731 -221.97257 0 893400 -221.97257 -221.97257 -0.022265336 -0.029259938 0.0048427777 -0.042378848 -221.97257 0 893431 -221.97257 -221.97257 -0.00014329328 -0.0010139529 -0.00096579985 0.0015498729 -221.97257 0 Loop time of 5.7285 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.964337481 -221.97257318 -221.97257318 Force two-norm initial, final = 1.29712 1.01447e-05 Force max component initial, final = 1.24256 3.4205e-06 Final line search alpha, max atom move = 1 3.4205e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4323 | 4.4323 | 4.4323 | 0.0 | 77.37 Neigh | 0.64273 | 0.64273 | 0.64273 | 0.0 | 11.22 Comm | 0.18674 | 0.18674 | 0.18674 | 0.0 | 3.26 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.02 Other | | 0.4654 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 171 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 : 893431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893431 -221.83363 -221.83363 142.69848 -91.276381 -60.908846 580.28067 -221.83363 0 893500 -221.84194 -221.84194 -0.10654747 -6.9894167 -1.9814938 8.6512681 -221.84194 0 893600 -221.8421 -221.8421 -2.3709648 -1.8555989 0.77956245 -6.0368581 -221.8421 0 893700 -221.8421 -221.8421 0.4090592 -0.32289158 0.40465556 1.1454136 -221.8421 0 893800 -221.8421 -221.8421 -1.3943281 -2.6843642 -0.67100566 -0.82761441 -221.8421 0 893900 -221.8421 -221.8421 0.082080208 0.081145079 0.09877559 0.066319956 -221.8421 0 894000 -221.8421 -221.8421 0.014506624 0.032064784 0.064188384 -0.052733296 -221.8421 0 894100 -221.8421 -221.8421 -0.059987802 -0.038525215 -0.031070023 -0.11036817 -221.8421 0 894200 -221.8421 -221.8421 0.00040333576 -0.0018898566 0.0035601157 -0.00046025185 -221.8421 0 894300 -221.8421 -221.8421 -0.005809169 -0.0065700706 -0.005352937 -0.0055044994 -221.8421 0 894400 -221.8421 -221.8421 4.3648061e-05 0.0002137835 -0.00047466229 0.00039182298 -221.8421 0 894500 -221.8421 -221.8421 -2.7698356e-06 -3.4629733e-05 3.3949815e-05 -7.6295887e-06 -221.8421 0 894600 -221.8421 -221.8421 -2.9850725e-08 -3.7372601e-08 -2.1604234e-08 -3.057534e-08 -221.8421 0 894699 -221.8421 -221.8421 -1.0464474e-09 -1.0207254e-09 -8.7658365e-10 -1.2420332e-09 -221.8421 0 Loop time of 12.9082 on 1 procs for 1268 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.833634182 -221.842103514 -221.842103514 Force two-norm initial, final = 1.33776 4.63857e-12 Force max component initial, final = 1.28139 2.74221e-12 Final line search alpha, max atom move = 1 2.74221e-12 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.407 | 11.407 | 11.407 | 0.0 | 88.37 Neigh | 0.37888 | 0.37888 | 0.37888 | 0.0 | 2.94 Comm | 0.31903 | 0.31903 | 0.31903 | 0.0 | 2.47 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.00 Modify | 0.0029244 | 0.0029244 | 0.0029244 | 0.0 | 0.02 Other | | 0.8 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 894699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894699 -221.70818 -221.70818 139.54208 -105.86393 -44.852302 569.34246 -221.70818 0 894700 -221.70866 -221.70866 -88.85234 -108.66567 -85.200711 -72.690638 -221.70866 0 894800 -221.71607 -221.71607 -5.6477994 -10.580657 -1.4738814 -4.8888599 -221.71607 0 894900 -221.71611 -221.71611 0.087722309 -0.14835275 0.25205836 0.15946131 -221.71611 0 895000 -221.71611 -221.71611 -0.88540396 -0.56928131 -1.1728091 -0.91412143 -221.71611 0 895100 -221.71611 -221.71611 0.049188376 0.20887442 -0.34870649 0.28739719 -221.71611 0 895200 -221.71611 -221.71611 0.14072429 0.10997519 0.14775603 0.16444165 -221.71611 0 895300 -221.71611 -221.71611 0.041061964 0.024120384 0.054728105 0.044337403 -221.71611 0 895400 -221.71611 -221.71611 0.0017382345 -0.0028578817 0.019246939 -0.011174354 -221.71611 0 895464 -221.71611 -221.71611 1.5350391e-05 0.00033650107 -0.0014398109 0.001149361 -221.71611 0 Loop time of 8.02169 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.708176175 -221.716114064 -221.716114064 Force two-norm initial, final = 1.31517 4.16184e-06 Force max component initial, final = 1.25774 3.18183e-06 Final line search alpha, max atom move = 1 3.18183e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8032 | 6.8032 | 6.8032 | 0.0 | 84.81 Neigh | 0.44609 | 0.44609 | 0.44609 | 0.0 | 5.56 Comm | 0.21427 | 0.21427 | 0.21427 | 0.0 | 2.67 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.022012 | 0.022012 | 0.022012 | 0.0 | 0.27 Other | | 0.5359 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 128 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895464 -221.71056 -221.71056 6.0477316 0.45316204 -5.2489061 22.938939 -221.71056 0 895500 -221.71057 -221.71057 -0.3844205 -0.32120652 -0.30551837 -0.52653662 -221.71057 0 895600 -221.71057 -221.71057 0.025009756 0.066988844 0.024852186 -0.016811763 -221.71057 0 895700 -221.71057 -221.71057 -0.029791306 -0.12947289 0.17443992 -0.13434095 -221.71057 0 895800 -221.71057 -221.71057 -0.0013999506 -0.0024022651 0.030606477 -0.032404063 -221.71057 0 895900 -221.71057 -221.71057 0.00056843439 -0.00010369499 0.00033488969 0.0014741085 -221.71057 0 896000 -221.71057 -221.71057 7.5416573e-06 6.4618511e-06 5.1765526e-06 1.0986568e-05 -221.71057 0 896100 -221.71057 -221.71057 9.4357343e-09 1.585363e-07 1.1282208e-07 -2.4305119e-07 -221.71057 0 896200 -221.71057 -221.71057 4.687567e-12 2.3512897e-10 8.9726719e-10 -1.1183335e-09 -221.71057 0 896248 -221.71057 -221.71057 1.0923718e-09 6.2559379e-10 2.3186104e-09 3.3291104e-10 -221.71057 0 Loop time of 7.72635 on 1 procs for 784 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.710557863 -221.710570307 -221.710570307 Force two-norm initial, final = 0.053106 7.76105e-12 Force max component initial, final = 0.0506952 5.12426e-12 Final line search alpha, max atom move = 1 5.12426e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9839 | 6.9839 | 6.9839 | 0.0 | 90.39 Neigh | 0.0552 | 0.0552 | 0.0552 | 0.0 | 0.71 Comm | 0.16403 | 0.16403 | 0.16403 | 0.0 | 2.12 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0017331 | 0.0017331 | 0.0017331 | 0.0 | 0.02 Other | | 0.5211 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 896248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896248 -221.58635 -221.58635 117.61254 -112.04948 -50.346835 515.23393 -221.58635 0 896300 -221.59292 -221.59292 9.1127345 8.2275737 31.60953 -12.4989 -221.59292 0 896400 -221.59314 -221.59314 -2.9672611 -3.5080975 -3.1293192 -2.2643665 -221.59314 0 896500 -221.59314 -221.59314 -0.22553501 0.79275694 0.1014264 -1.5707884 -221.59314 0 896600 -221.59314 -221.59314 -0.097193129 -0.21658784 -0.46657011 0.39157856 -221.59314 0 896700 -221.59314 -221.59314 0.0019814895 -0.0038782587 0.0063537076 0.0034690197 -221.59314 0 896752 -221.59314 -221.59314 0.023598732 0.031948398 0.021334682 0.017513115 -221.59314 0 Loop time of 5.51063 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.586354175 -221.593144816 -221.593144816 Force two-norm initial, final = 1.20041 9.41743e-05 Force max component initial, final = 1.13869 7.06476e-05 Final line search alpha, max atom move = 1 7.06476e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5357 | 4.5357 | 4.5357 | 0.0 | 82.31 Neigh | 0.55635 | 0.55635 | 0.55635 | 0.0 | 10.10 Comm | 0.12389 | 0.12389 | 0.12389 | 0.0 | 2.25 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.02 Other | | 0.2934 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 134 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 : 896752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896752 -221.48233 -221.48233 105.11374 -107.95469 -40.23991 463.53583 -221.48233 0 896800 -221.48752 -221.48752 1.6471298 6.3508709 5.3812218 -6.7907034 -221.48752 0 896900 -221.48779 -221.48779 3.8396715 3.0391969 4.4605489 4.0192687 -221.48779 0 897000 -221.48779 -221.48779 0.0024742776 -0.24740206 0.54026622 -0.28544133 -221.48779 0 897100 -221.48779 -221.48779 -0.13798416 -0.46231559 -0.35292487 0.40128799 -221.48779 0 897200 -221.48779 -221.48779 -0.0028552736 0.0045032775 0.023823144 -0.036892243 -221.48779 0 897300 -221.48779 -221.48779 -0.00047037153 -1.3197106e-06 -0.001213399 -0.00019639586 -221.48779 0 897305 -221.48779 -221.48779 -0.00026713632 0.00088161857 -0.001068234 -0.00061479354 -221.48779 0 Loop time of 5.83955 on 1 procs for 553 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.482329883 -221.487791891 -221.487791891 Force two-norm initial, final = 1.08231 4.35122e-06 Force max component initial, final = 1.02484 2.3625e-06 Final line search alpha, max atom move = 1 2.3625e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.886 | 4.886 | 4.886 | 0.0 | 83.67 Neigh | 0.42379 | 0.42379 | 0.42379 | 0.0 | 7.26 Comm | 0.12756 | 0.12756 | 0.12756 | 0.0 | 2.18 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.021519 | 0.021519 | 0.021519 | 0.0 | 0.37 Other | | 0.3805 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 897305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897305 -221.39309 -221.39309 68.437257 -140.44362 -44.325782 390.08117 -221.39309 0 897400 -221.39695 -221.39695 -0.90996062 -1.4183835 -0.44830481 -0.86319357 -221.39695 0 897500 -221.39697 -221.39697 -0.055446592 -0.20497149 -0.7664199 0.80505161 -221.39697 0 897600 -221.39698 -221.39698 0.34368768 0.12067729 0.49946551 0.41092025 -221.39698 0 897700 -221.39698 -221.39698 0.0018893248 0.010100045 0.0030219699 -0.0074540409 -221.39698 0 897800 -221.39698 -221.39698 0.0033883073 0.00073340973 0.0042447158 0.0051867964 -221.39698 0 897900 -221.39698 -221.39698 1.0325151e-06 -2.2987001e-07 -5.2861749e-06 8.6135903e-06 -221.39698 0 897947 -221.39698 -221.39698 -8.7185085e-07 -3.1454618e-06 -3.0753369e-07 8.3744293e-07 -221.39698 0 Loop time of 6.71514 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.39308726 -221.396975671 -221.396975671 Force two-norm initial, final = 0.943359 7.46025e-09 Force max component initial, final = 0.862758 6.9601e-09 Final line search alpha, max atom move = 1 6.9601e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6731 | 5.6731 | 5.6731 | 0.0 | 84.48 Neigh | 0.34655 | 0.34655 | 0.34655 | 0.0 | 5.16 Comm | 0.21606 | 0.21606 | 0.21606 | 0.0 | 3.22 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.02 Other | | 0.4778 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 Neighbor list builds = 91 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897947 -221.32012 -221.32012 63.4916 -101.27809 -32.520006 324.27289 -221.32012 0 898000 -221.32262 -221.32262 24.824863 18.928847 18.418815 37.126926 -221.32262 0 898100 -221.32278 -221.32278 -1.6955568 -2.8789448 -0.84432967 -1.3633961 -221.32278 0 898200 -221.32279 -221.32279 0.69462434 1.4792523 0.99769851 -0.39307782 -221.32279 0 898300 -221.32279 -221.32279 0.074447632 0.33027405 -2.0500501 1.943119 -221.32279 0 898400 -221.32279 -221.32279 0.07012664 0.063799267 0.096029799 0.050550854 -221.32279 0 898500 -221.32279 -221.32279 -0.0015778399 -0.0021817421 -0.00060363823 -0.0019481393 -221.32279 0 898600 -221.32279 -221.32279 0.00094169311 0.0011925937 0.00024206599 0.0013904196 -221.32279 0 898700 -221.32279 -221.32279 -6.851046e-08 -4.0858544e-07 -4.5262262e-07 6.5567668e-07 -221.32279 0 898734 -221.32279 -221.32279 -2.4026794e-08 -3.6118597e-08 -1.7051478e-08 -1.8910308e-08 -221.32279 0 Loop time of 8.31694 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 = -221.320117802 -221.322787888 -221.322787888 Force two-norm initial, final = 0.772768 9.87282e-11 Force max component initial, final = 0.717407 7.99373e-11 Final line search alpha, max atom move = 1 7.99373e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1275 | 7.1275 | 7.1275 | 0.0 | 85.70 Neigh | 0.42922 | 0.42922 | 0.42922 | 0.0 | 5.16 Comm | 0.22783 | 0.22783 | 0.22783 | 0.0 | 2.74 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.022064 | 0.022064 | 0.022064 | 0.0 | 0.27 Other | | 0.51 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 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 : 898734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898734 -221.26313 -221.26313 38.502059 -71.110686 -41.581619 228.19848 -221.26313 0 898800 -221.26467 -221.26467 -3.6537397 0.93911736 -25.488309 13.587973 -221.26467 0 898900 -221.26472 -221.26472 -0.090897672 -0.031191528 -0.2380828 -0.003418682 -221.26472 0 899000 -221.26472 -221.26472 0.22331586 0.63906749 0.30195675 -0.27107665 -221.26472 0 899100 -221.26472 -221.26472 -9.665386e-05 -0.015167872 0.011744557 0.0031333533 -221.26472 0 899200 -221.26472 -221.26472 5.5788807e-05 0.031955927 -0.055717273 0.023928712 -221.26472 0 899300 -221.26472 -221.26472 -0.0013634523 0.0048830235 -0.0072560294 -0.0017173509 -221.26472 0 899400 -221.26472 -221.26472 0.0021141361 0.0096401278 0.0013920198 -0.0046897393 -221.26472 0 899500 -221.26472 -221.26472 0.00034114007 -0.0016986175 -0.001243492 0.0039655297 -221.26472 0 899600 -221.26472 -221.26472 -5.2569444e-08 -1.5600942e-05 -1.3175595e-05 2.8618829e-05 -221.26472 0 899700 -221.26472 -221.26472 -2.8361299e-08 1.4065776e-08 1.0658162e-07 -2.0573129e-07 -221.26472 0 899800 -221.26472 -221.26472 4.5443659e-09 6.3029224e-09 1.1977158e-09 6.1324595e-09 -221.26472 0 899858 -221.26472 -221.26472 -1.213999e-09 -1.5626902e-09 -3.681767e-10 -1.71113e-09 -221.26472 0 Loop time of 11.4465 on 1 procs for 1124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.263126384 -221.264719147 -221.264719147 Force two-norm initial, final = 0.551266 5.96748e-12 Force max component initial, final = 0.504987 3.78644e-12 Final line search alpha, max atom move = 1 3.78644e-12 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.046 | 10.046 | 10.046 | 0.0 | 87.77 Neigh | 0.35721 | 0.35721 | 0.35721 | 0.0 | 3.12 Comm | 0.33958 | 0.33958 | 0.33958 | 0.0 | 2.97 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0023749 | 0.0023749 | 0.0023749 | 0.0 | 0.02 Other | | 0.7008 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 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 : 899858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899858 -221.22222 -221.22222 33.699067 -49.797717 -21.342146 172.23706 -221.22222 0 899900 -221.223 -221.223 -3.5429366 -5.0581673 -6.5067733 0.93613069 -221.223 0 900000 -221.22304 -221.22304 0.6535061 0.71773756 0.81686842 0.42591231 -221.22304 0 900100 -221.22305 -221.22305 -0.068237815 -0.0011304946 0.70183164 -0.9054146 -221.22305 0 900200 -221.22305 -221.22305 0.036452423 -0.058942495 0.032465029 0.13583474 -221.22305 0 900300 -221.22305 -221.22305 0.22339141 0.1821584 0.34405359 0.14396225 -221.22305 0 900400 -221.22305 -221.22305 0.0011455128 -0.0005269005 0.0002785093 0.0036849295 -221.22305 0 900500 -221.22305 -221.22305 0.00029944526 -0.00061233664 -0.00059818573 0.0021088581 -221.22305 0 900600 -221.22305 -221.22305 -9.278493e-06 6.376991e-05 6.6361685e-05 -0.00015796707 -221.22305 0 900700 -221.22305 -221.22305 8.2200992e-07 1.1581402e-06 4.3868176e-07 8.6920774e-07 -221.22305 0 900708 -221.22305 -221.22305 3.1898498e-09 7.58437e-09 1.3325073e-09 6.52672e-10 -221.22305 0 Loop time of 9.07447 on 1 procs for 850 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 = -221.222223454 -221.22304629 -221.22304629 Force two-norm initial, final = 0.409458 5.22594e-11 Force max component initial, final = 0.381219 1.67903e-11 Final line search alpha, max atom move = 1 1.67903e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9914 | 7.9914 | 7.9914 | 0.0 | 88.06 Neigh | 0.24212 | 0.24212 | 0.24212 | 0.0 | 2.67 Comm | 0.17451 | 0.17451 | 0.17451 | 0.0 | 1.92 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 0.02 Other | | 0.6643 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900708 -221.19851 -221.19851 -13.540841 -49.689834 -34.388769 43.456079 -221.19851 0 900800 -221.19868 -221.19868 0.16009063 -0.02205807 1.9012179 -1.3988879 -221.19868 0 900900 -221.19868 -221.19868 -0.95576795 -0.9988406 -0.20338928 -1.665074 -221.19868 0 901000 -221.19868 -221.19868 0.0020259601 -0.01614352 0.081517788 -0.059296387 -221.19868 0 901100 -221.19868 -221.19868 0.0034436862 -0.014710823 0.014884191 0.010157691 -221.19868 0 901200 -221.19868 -221.19868 0.00015628601 0.00065856054 0.00019075878 -0.0003804613 -221.19868 0 901300 -221.19868 -221.19868 3.7071504e-05 -2.7997378e-05 4.4090832e-05 9.5121057e-05 -221.19868 0 901400 -221.19868 -221.19868 2.0991157e-05 4.3890864e-05 1.4367003e-05 4.715604e-06 -221.19868 0 901500 -221.19868 -221.19868 4.5390869e-08 5.4549156e-08 4.4498907e-08 3.7124544e-08 -221.19868 0 901600 -221.19868 -221.19868 7.1761717e-10 3.5756768e-09 -1.1288952e-09 -2.939301e-10 -221.19868 0 901626 -221.19868 -221.19868 -7.0846363e-10 -3.6924824e-09 9.6547124e-10 6.0162023e-10 -221.19868 0 Loop time of 9.68218 on 1 procs for 918 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.198505586 -221.198678768 -221.198678768 Force two-norm initial, final = 0.17124 8.75667e-12 Force max component initial, final = 0.109998 8.17428e-12 Final line search alpha, max atom move = 1 8.17428e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7209 | 8.7209 | 8.7209 | 0.0 | 90.07 Neigh | 0.055054 | 0.055054 | 0.055054 | 0.0 | 0.57 Comm | 0.13394 | 0.13394 | 0.13394 | 0.0 | 1.38 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.0020103 | 0.0020103 | 0.0020103 | 0.0 | 0.02 Other | | 0.7699 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901626 -221.19223 -221.19223 -6.4157076 -11.348624 -14.140799 6.2423011 -221.19223 0 901700 -221.19226 -221.19226 -0.035155234 2.1762208 -0.90402221 -1.3776643 -221.19226 0 901800 -221.19226 -221.19226 -0.02499434 -0.11718871 0.018419755 0.023785935 -221.19226 0 901900 -221.19226 -221.19226 -0.15241915 -0.034072021 -0.18613567 -0.23704977 -221.19226 0 902000 -221.19226 -221.19226 -0.039429322 -0.083100827 -0.010746093 -0.024441046 -221.19226 0 902100 -221.19226 -221.19226 0.0077286327 0.049200509 0.012818014 -0.038832625 -221.19226 0 902200 -221.19226 -221.19226 -0.0010399926 4.9718686e-06 -0.0024356212 -0.00068932831 -221.19226 0 902300 -221.19226 -221.19226 1.6311817e-05 1.5996959e-05 1.7035077e-05 1.5903417e-05 -221.19226 0 902400 -221.19226 -221.19226 -2.4859703e-08 -3.7943132e-08 -3.7047544e-08 4.11566e-10 -221.19226 0 902500 -221.19226 -221.19226 1.9431129e-08 1.4094985e-08 2.4139543e-08 2.0058858e-08 -221.19226 0 902564 -221.19226 -221.19226 2.3521846e-09 2.8972694e-10 2.5061676e-09 4.2606593e-09 -221.19226 0 Loop time of 10.0257 on 1 procs for 938 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.192230606 -221.1922591 -221.1922591 Force two-norm initial, final = 0.0447077 1.15388e-11 Force max component initial, final = 0.031303 9.43151e-12 Final line search alpha, max atom move = 1 9.43151e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9313 | 8.9313 | 8.9313 | 0.0 | 89.08 Neigh | 0.032892 | 0.032892 | 0.032892 | 0.0 | 0.33 Comm | 0.2291 | 0.2291 | 0.2291 | 0.0 | 2.29 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0021493 | 0.0021493 | 0.0021493 | 0.0 | 0.02 Other | | 0.8299 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 902564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902564 -221.20477 -221.20477 13.181961 45.778838 3.8883535 -10.121307 -221.20477 0 902600 -221.20482 -221.20482 0.10848687 -0.065884584 0.42167015 -0.03032496 -221.20482 0 902700 -221.20482 -221.20482 0.196986 0.20547562 0.76886907 -0.38338669 -221.20482 0 902800 -221.20482 -221.20482 0.6904014 0.66704276 0.78736629 0.61679515 -221.20482 0 902900 -221.20482 -221.20482 -0.18531066 -0.060107911 -0.22822379 -0.26760029 -221.20482 0 903000 -221.20482 -221.20482 -0.032820133 -0.043748287 -0.03304415 -0.02166796 -221.20482 0 903100 -221.20482 -221.20482 0.00038470488 -0.019059317 -0.0075993109 0.027812743 -221.20482 0 903160 -221.20482 -221.20482 0.01153437 0.0046961975 0.012077241 0.017829673 -221.20482 0 Loop time of 6.37653 on 1 procs for 596 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.204773869 -221.204817137 -221.204817137 Force two-norm initial, final = 0.106702 6.13373e-05 Force max component initial, final = 0.101338 3.94699e-05 Final line search alpha, max atom move = 1 3.94699e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.744 | 5.744 | 5.744 | 0.0 | 90.08 Neigh | 0.05261 | 0.05261 | 0.05261 | 0.0 | 0.83 Comm | 0.15545 | 0.15545 | 0.15545 | 0.0 | 2.44 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 0.02 Other | | 0.4229 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 903160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903160 -221.23501 -221.23501 -20.433898 49.101393 4.0349325 -114.43802 -221.23501 0 903200 -221.23537 -221.23537 -4.7760003 -6.3316757 -3.2857879 -4.7105375 -221.23537 0 903300 -221.23539 -221.23539 -1.5224213 -1.3219547 -1.7904891 -1.45482 -221.23539 0 903400 -221.23539 -221.23539 -0.63383388 -0.54449042 -1.2829681 -0.07404308 -221.23539 0 903500 -221.23539 -221.23539 -0.8207195 -0.94227104 -0.81018933 -0.70969813 -221.23539 0 903600 -221.2354 -221.2354 -0.090162448 -0.23078321 -0.17804527 0.13834114 -221.2354 0 903700 -221.2354 -221.2354 -0.054366836 -0.17683339 0.011407135 0.0023257429 -221.2354 0 903800 -221.2354 -221.2354 -0.012229908 -0.028687208 -0.015322492 0.0073199752 -221.2354 0 903889 -221.2354 -221.2354 0.0023367836 0.0021024811 0.0054501292 -0.00054225945 -221.2354 0 Loop time of 7.95867 on 1 procs for 729 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.235007029 -221.235397836 -221.235397836 Force two-norm initial, final = 0.282656 3.51551e-05 Force max component initial, final = 0.253331 1.20643e-05 Final line search alpha, max atom move = 1 1.20643e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8489 | 6.8489 | 6.8489 | 0.0 | 86.06 Neigh | 0.18528 | 0.18528 | 0.18528 | 0.0 | 2.33 Comm | 0.35432 | 0.35432 | 0.35432 | 0.0 | 4.45 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.062721 | 0.062721 | 0.062721 | 0.0 | 0.79 Other | | 0.5072 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 903889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903889 -221.28138 -221.28138 -51.573612 52.323747 4.9925926 -212.03718 -221.28138 0 903900 -221.28226 -221.28226 -13.399692 9.2746277 -3.4933726 -45.980332 -221.28226 0 904000 -221.28245 -221.28245 -2.2826594 -4.2728554 -0.99663348 -1.5784894 -221.28245 0 904100 -221.28247 -221.28247 0.58096014 2.1113171 -1.6972937 1.328857 -221.28247 0 904200 -221.28247 -221.28247 0.60574345 1.2647072 0.61008416 -0.057561015 -221.28247 0 904300 -221.28247 -221.28247 -0.18558264 -0.11652951 -0.36853488 -0.071683539 -221.28247 0 904400 -221.28247 -221.28247 -0.0030038474 -0.0013134588 -0.0038715993 -0.0038264841 -221.28247 0 904500 -221.28247 -221.28247 -4.6464015e-05 -3.0283269e-05 -0.00014391653 3.4807755e-05 -221.28247 0 904600 -221.28247 -221.28247 8.1689582e-06 8.6454893e-06 9.5807099e-06 6.2806753e-06 -221.28247 0 904700 -221.28247 -221.28247 -2.2689274e-08 -1.4198018e-08 -4.3384217e-08 -1.0485588e-08 -221.28247 0 904714 -221.28247 -221.28247 6.8659306e-09 8.0746519e-09 1.5417182e-08 -2.8940424e-09 -221.28247 0 Loop time of 9.16318 on 1 procs for 825 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 = -221.281383212 -221.282470546 -221.282470546 Force two-norm initial, final = 0.493775 3.97569e-11 Force max component initial, final = 0.469347 3.41212e-11 Final line search alpha, max atom move = 1 3.41212e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7773 | 7.7773 | 7.7773 | 0.0 | 84.88 Neigh | 0.45784 | 0.45784 | 0.45784 | 0.0 | 5.00 Comm | 0.21187 | 0.21187 | 0.21187 | 0.0 | 2.31 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0019231 | 0.0019231 | 0.0019231 | 0.0 | 0.02 Other | | 0.7139 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 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 : 904714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904714 -221.34374 -221.34374 -68.163298 70.017655 8.404725 -282.91227 -221.34374 0 904800 -221.34568 -221.34568 0.65485217 4.4952772 2.4533099 -4.9840306 -221.34568 0 904900 -221.34572 -221.34572 -1.0777126 -1.5605235 -1.2135211 -0.45909326 -221.34572 0 905000 -221.34572 -221.34572 -0.66365 -0.85676556 -0.91833123 -0.21585319 -221.34572 0 905100 -221.34572 -221.34572 -0.10513229 -0.018936735 0.27228274 -0.56874287 -221.34572 0 905200 -221.34572 -221.34572 -0.00068387073 0.0004481898 -0.0055179716 0.0030181696 -221.34572 0 905300 -221.34572 -221.34572 -6.2583686e-05 -0.00029827307 -0.00011674383 0.00022726584 -221.34572 0 905400 -221.34572 -221.34572 -8.8140196e-06 2.2652582e-05 -4.7433277e-05 -1.6613644e-06 -221.34572 0 905500 -221.34572 -221.34572 -2.0367019e-09 -1.2312942e-08 -4.0333589e-08 4.6536426e-08 -221.34572 0 905600 -221.34572 -221.34572 1.5248368e-10 6.0810376e-11 -1.9527358e-10 5.9191425e-10 -221.34572 0 905668 -221.34572 -221.34572 -9.1364609e-10 1.3469724e-10 -1.0701398e-09 -1.8054957e-09 -221.34572 0 Loop time of 10.473 on 1 procs for 954 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.343743856 -221.345723853 -221.345723853 Force two-norm initial, final = 0.659203 5.55011e-12 Force max component initial, final = 0.626116 3.9959e-12 Final line search alpha, max atom move = 1 3.9959e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1204 | 9.1204 | 9.1204 | 0.0 | 87.08 Neigh | 0.34353 | 0.34353 | 0.34353 | 0.0 | 3.28 Comm | 0.15855 | 0.15855 | 0.15855 | 0.0 | 1.51 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.0023251 | 0.0023251 | 0.0023251 | 0.0 | 0.02 Other | | 0.8479 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905668 -221.42217 -221.42217 -63.838612 124.69893 23.604927 -339.81969 -221.42217 0 905700 -221.42486 -221.42486 -7.0117335 -14.410754 -5.0784306 -1.5460157 -221.42486 0 905800 -221.42508 -221.42508 18.949737 3.2261889 25.883757 27.739266 -221.42508 0 905900 -221.42511 -221.42511 0.098583186 -0.16971017 0.53548322 -0.070023499 -221.42511 0 906000 -221.42512 -221.42512 -0.14413871 -0.075778061 -0.13579578 -0.22084229 -221.42512 0 906100 -221.42512 -221.42512 0.048031491 -0.071824661 0.10355505 0.11236409 -221.42512 0 906200 -221.42512 -221.42512 0.007661584 0.010693914 0.0038166707 0.0084741676 -221.42512 0 906223 -221.42512 -221.42512 -0.00092369261 -0.00018889106 -0.0035530339 0.00097084715 -221.42512 0 Loop time of 6.58054 on 1 procs for 555 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.422170006 -221.425116433 -221.425116433 Force two-norm initial, final = 0.819079 1.2723e-05 Force max component initial, final = 0.751879 7.85981e-06 Final line search alpha, max atom move = 1 7.85981e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4895 | 5.4895 | 5.4895 | 0.0 | 83.42 Neigh | 0.59845 | 0.59845 | 0.59845 | 0.0 | 9.09 Comm | 0.13154 | 0.13154 | 0.13154 | 0.0 | 2.00 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.017627 | 0.017627 | 0.017627 | 0.0 | 0.27 Other | | 0.3432 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 145 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906223 -221.51658 -221.51658 -86.605795 119.02616 24.166056 -403.0096 -221.51658 0 906300 -221.52074 -221.52074 -3.0622556 -4.0291769 -1.6720739 -3.4855159 -221.52074 0 906400 -221.52081 -221.52081 1.470704 4.124323 0.43884895 -0.15105984 -221.52081 0 906500 -221.52081 -221.52081 0.32328044 2.2882273 -0.38457296 -0.93381306 -221.52081 0 906600 -221.52082 -221.52082 0.62215588 0.17445307 0.73510185 0.95691272 -221.52082 0 906700 -221.52082 -221.52082 -0.016170297 -0.020457552 -0.0010069622 -0.027046376 -221.52082 0 906799 -221.52082 -221.52082 -0.0002097727 -0.00062677978 0.0017343976 -0.0017369359 -221.52082 0 Loop time of 6.7543 on 1 procs for 576 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.516582126 -221.520815467 -221.520815467 Force two-norm initial, final = 0.951493 5.61139e-06 Force max component initial, final = 0.891461 3.8425e-06 Final line search alpha, max atom move = 1 3.8425e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6199 | 5.6199 | 5.6199 | 0.0 | 83.20 Neigh | 0.5623 | 0.5623 | 0.5623 | 0.0 | 8.33 Comm | 0.18734 | 0.18734 | 0.18734 | 0.0 | 2.77 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0013621 | 0.0013621 | 0.0013621 | 0.0 | 0.02 Other | | 0.3832 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 906799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906799 -221.62446 -221.62446 -112.42757 97.897864 24.013495 -459.19407 -221.62446 0 906800 -221.62478 -221.62478 62.074079 90.852774 63.2654 32.104064 -221.62478 0 906900 -221.63002 -221.63002 7.1346605 6.5079919 2.5332079 12.362782 -221.63002 0 907000 -221.63008 -221.63008 0.57851335 -0.12269388 0.38575078 1.4724832 -221.63008 0 907100 -221.63009 -221.63009 0.046507378 0.148211 0.03215651 -0.040845372 -221.63009 0 907200 -221.63009 -221.63009 0.0025374525 -0.029230752 -0.18164983 0.21849294 -221.63009 0 907300 -221.63009 -221.63009 -0.00023889207 -0.00062065092 0.0004117874 -0.0005078127 -221.63009 0 907350 -221.63009 -221.63009 -0.0009705388 -0.00054973982 -0.00089671795 -0.0014651586 -221.63009 0 Loop time of 6.47292 on 1 procs for 551 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 = -221.624463128 -221.630086806 -221.630086806 Force two-norm initial, final = 1.06385 4.15534e-06 Force max component initial, final = 1.01543 3.24023e-06 Final line search alpha, max atom move = 1 3.24023e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3848 | 5.3848 | 5.3848 | 0.0 | 83.19 Neigh | 0.65478 | 0.65478 | 0.65478 | 0.0 | 10.12 Comm | 0.20581 | 0.20581 | 0.20581 | 0.0 | 3.18 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0015588 | 0.0015588 | 0.0015588 | 0.0 | 0.02 Other | | 0.2257 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 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 : 907350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907350 -221.74372 -221.74372 -121.68922 98.589111 33.710081 -497.36685 -221.74372 0 907400 -221.75029 -221.75029 -9.2723569 -13.793084 -12.348871 -1.6751151 -221.75029 0 907500 -221.75049 -221.75049 -1.0974306 1.4969734 2.3941094 -7.1833746 -221.75049 0 907600 -221.7505 -221.7505 -0.31672081 -0.49728167 0.14580731 -0.59868809 -221.7505 0 907700 -221.7505 -221.7505 0.016583458 -0.28942599 0.21681256 0.12236381 -221.7505 0 907800 -221.7505 -221.7505 -0.04418079 -0.046797905 -0.056549056 -0.029195408 -221.7505 0 907900 -221.7505 -221.7505 -0.011481649 -0.038651288 -0.018719493 0.022925834 -221.7505 0 908000 -221.7505 -221.7505 -0.0034002881 0.00032964041 -0.014494147 0.0039636424 -221.7505 0 908100 -221.7505 -221.7505 -4.612688e-05 4.0549994e-05 5.8265342e-05 -0.00023719597 -221.7505 0 908106 -221.7505 -221.7505 -2.7765423e-05 2.1669617e-05 -5.268516e-06 -9.9697371e-05 -221.7505 0 Loop time of 8.53131 on 1 procs for 756 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.743717719 -221.750499548 -221.750499548 Force two-norm initial, final = 1.15026 9.08075e-07 Force max component initial, final = 1.09942 2.20406e-07 Final line search alpha, max atom move = 1 2.20406e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3121 | 7.3121 | 7.3121 | 0.0 | 85.71 Neigh | 0.481 | 0.481 | 0.481 | 0.0 | 5.64 Comm | 0.13047 | 0.13047 | 0.13047 | 0.0 | 1.53 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.002039 | 0.002039 | 0.002039 | 0.0 | 0.02 Other | | 0.6054 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 908106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908106 -221.871 -221.871 -127.28253 91.742434 46.107031 -519.69706 -221.871 0 908200 -221.87859 -221.87859 3.8700379 -0.40181809 13.618216 -1.6062836 -221.87859 0 908300 -221.87862 -221.87862 1.7988158 0.66580357 0.47796605 4.2526778 -221.87862 0 908400 -221.87863 -221.87863 0.27213333 0.50338051 0.96673706 -0.65371757 -221.87863 0 908500 -221.87863 -221.87863 0.0015641381 -0.0010963604 0.0018611291 0.0039276455 -221.87863 0 908600 -221.87863 -221.87863 -4.0592069e-05 4.3172443e-05 -6.2689247e-05 -0.0001022594 -221.87863 0 908657 -221.87863 -221.87863 2.7515534e-05 1.6194714e-05 2.6392306e-05 3.9959582e-05 -221.87863 0 Loop time of 6.2924 on 1 procs for 551 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 = -221.871002588 -221.878625571 -221.878625571 Force two-norm initial, final = 1.19954 1.18453e-07 Force max component initial, final = 1.14832 8.83079e-08 Final line search alpha, max atom move = 1 8.83079e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2504 | 5.2504 | 5.2504 | 0.0 | 83.44 Neigh | 0.48535 | 0.48535 | 0.48535 | 0.0 | 7.71 Comm | 0.12705 | 0.12705 | 0.12705 | 0.0 | 2.02 Output | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.01 Modify | 0.021675 | 0.021675 | 0.021675 | 0.0 | 0.34 Other | | 0.4073 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908657 -222.00165 -222.00165 -128.07613 76.05354 61.655381 -521.93731 -222.00165 0 908700 -222.009 -222.009 -12.475787 -20.210411 -2.6417943 -14.575155 -222.009 0 908800 -222.00956 -222.00956 -3.0269045 -2.2255138 -9.3400598 2.4848602 -222.00956 0 908900 -222.00957 -222.00957 -0.46140268 -0.32522992 -0.73222956 -0.32674856 -222.00957 0 909000 -222.00957 -222.00957 -0.29520807 0.11528955 -1.2371017 0.23618792 -222.00957 0 909100 -222.00957 -222.00957 -0.015708935 0.14058593 -0.009218121 -0.17849462 -222.00957 0 909200 -222.00957 -222.00957 0.06536904 0.0065042465 0.068167101 0.12143577 -222.00957 0 909265 -222.00957 -222.00957 0.0059617653 0.0071951007 0.011042131 -0.00035193589 -222.00957 0 Loop time of 7.04214 on 1 procs for 608 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.001651222 -222.009574865 -222.009574865 Force two-norm initial, final = 1.20297 3.00725e-05 Force max component initial, final = 1.1528 2.43794e-05 Final line search alpha, max atom move = 1 2.43794e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9819 | 5.9819 | 5.9819 | 0.0 | 84.94 Neigh | 0.47229 | 0.47229 | 0.47229 | 0.0 | 6.71 Comm | 0.12577 | 0.12577 | 0.12577 | 0.0 | 1.79 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 0.02 Other | | 0.4605 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 132 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 : 909265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909265 -222.1294 -222.1294 -122.88462 50.717713 80.58749 -499.95907 -222.1294 0 909300 -222.13578 -222.13578 -16.820746 -0.39004386 -3.8033645 -46.268831 -222.13578 0 909400 -222.13676 -222.13676 3.5753128 2.1623 -6.7224834 15.286122 -222.13676 0 909500 -222.13689 -222.13689 -2.257266 -8.5440107 5.4472671 -3.6750546 -222.13689 0 909600 -222.13689 -222.13689 0.85997275 2.4457724 1.771541 -1.6373952 -222.13689 0 909700 -222.13689 -222.13689 0.010389287 0.085142371 -0.08295338 0.028978872 -222.13689 0 909800 -222.13689 -222.13689 0.0056440267 -0.0025169339 0.01331618 0.0061328341 -222.13689 0 909900 -222.13689 -222.13689 0.00010533149 0.00044787304 -0.00027506392 0.00014318535 -222.13689 0 909926 -222.13689 -222.13689 -0.0012772147 0.00051679674 -0.0017242964 -0.0026241444 -222.13689 0 Loop time of 7.97081 on 1 procs for 661 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.12939835 -222.13689226 -222.13689226 Force two-norm initial, final = 1.15335 7.07163e-06 Force max component initial, final = 1.10382 5.79484e-06 Final line search alpha, max atom move = 1 5.79484e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5161 | 6.5161 | 6.5161 | 0.0 | 81.75 Neigh | 0.77296 | 0.77296 | 0.77296 | 0.0 | 9.70 Comm | 0.20895 | 0.20895 | 0.20895 | 0.0 | 2.62 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0015795 | 0.0015795 | 0.0015795 | 0.0 | 0.02 Other | | 0.4709 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 224 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 : 909926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909926 -222.24656 -222.24656 -110.77778 15.95807 102.5802 -450.87162 -222.24656 0 910000 -222.25313 -222.25313 -5.6510787 -12.531414 5.0551969 -9.477019 -222.25313 0 910100 -222.25328 -222.25328 -0.029961591 -1.4653282 -0.57103205 1.9464755 -222.25328 0 910200 -222.25329 -222.25329 -0.68507741 0.23142219 -1.4716604 -0.81499405 -222.25329 0 910300 -222.25329 -222.25329 0.075042574 -0.33415287 0.31223451 0.24704608 -222.25329 0 910400 -222.25329 -222.25329 0.19024741 0.12192657 0.14415311 0.30466255 -222.25329 0 910500 -222.25329 -222.25329 0.00072554847 0.0015287045 0.0006376984 1.0242486e-05 -222.25329 0 910600 -222.25329 -222.25329 0.0022308567 0.0062001999 -0.0034798331 0.0039722035 -222.25329 0 910652 -222.25329 -222.25329 4.4896276e-06 0.00016760101 -0.000119099 -3.503313e-05 -222.25329 0 Loop time of 8.20383 on 1 procs for 726 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 = -222.2465641 -222.253290002 -222.253290002 Force two-norm initial, final = 1.04858 7.38463e-07 Force max component initial, final = 0.995083 3.6973e-07 Final line search alpha, max atom move = 1 3.6973e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9177 | 6.9177 | 6.9177 | 0.0 | 84.32 Neigh | 0.45343 | 0.45343 | 0.45343 | 0.0 | 5.53 Comm | 0.20679 | 0.20679 | 0.20679 | 0.0 | 2.52 Output | 0.016512 | 0.016512 | 0.016512 | 0.0 | 0.20 Modify | 0.022113 | 0.022113 | 0.022113 | 0.0 | 0.27 Other | | 0.5873 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 910652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910652 -222.34836 -222.34836 -108.99633 -47.875051 123.02585 -402.13978 -222.34836 0 910700 -222.35284 -222.35284 -5.044562 12.252331 -10.243344 -17.142674 -222.35284 0 910800 -222.35331 -222.35331 -1.788837 -0.1360403 -3.3904067 -1.8400641 -222.35331 0 910900 -222.35334 -222.35334 0.70414483 0.51084821 0.95732798 0.6442583 -222.35334 0 911000 -222.35334 -222.35334 -0.79848866 -1.320935 -0.0031067594 -1.0714242 -222.35334 0 911100 -222.35334 -222.35334 0.017054682 0.14074839 0.25305503 -0.34263937 -222.35334 0 911200 -222.35334 -222.35334 -0.097689799 -0.18186623 -0.1327642 0.021561038 -222.35334 0 911300 -222.35334 -222.35334 -0.13186363 -0.11764277 -0.12783429 -0.15011384 -222.35334 0 911400 -222.35334 -222.35334 0.001156148 0.012520831 -0.012420621 0.003368234 -222.35334 0 911474 -222.35334 -222.35334 1.8423474e-06 -2.4588645e-05 -7.5285828e-07 3.0868545e-05 -222.35334 0 Loop time of 9.40814 on 1 procs for 822 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 = -222.34835803 -222.353344787 -222.353344787 Force two-norm initial, final = 0.956283 1.76702e-07 Force max component initial, final = 0.887195 6.81124e-08 Final line search alpha, max atom move = 1 6.81124e-08 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9756 | 7.9756 | 7.9756 | 0.0 | 84.77 Neigh | 0.5843 | 0.5843 | 0.5843 | 0.0 | 6.21 Comm | 0.27841 | 0.27841 | 0.27841 | 0.0 | 2.96 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0019627 | 0.0019627 | 0.0019627 | 0.0 | 0.02 Other | | 0.5676 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 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 : 911474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911474 -222.42923 -222.42923 -83.214366 -104.77589 148.61996 -293.48717 -222.42923 0 911500 -222.43175 -222.43175 2.4070659 -25.516284 15.494388 17.243094 -222.43175 0 911600 -222.43199 -222.43199 -0.021044318 1.0984047 1.1423934 -2.3039311 -222.43199 0 911700 -222.432 -222.432 0.26383071 1.0243688 -0.41689849 0.18402178 -222.432 0 911800 -222.432 -222.432 0.079253319 0.0010820435 0.054943028 0.18173488 -222.432 0 911900 -222.432 -222.432 0.0036925851 0.0038558605 0.0013663352 0.0058555595 -222.432 0 912000 -222.432 -222.432 0.00019507799 -0.00025397925 -0.0017386735 0.0025778868 -222.432 0 912001 -222.432 -222.432 -0.0014818818 -0.0058086486 0.0073845914 -0.0060215883 -222.432 0 Loop time of 5.99547 on 1 procs for 527 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.429231 -222.43199808 -222.43199808 Force two-norm initial, final = 0.777595 2.71112e-05 Force max component initial, final = 0.647269 1.62787e-05 Final line search alpha, max atom move = 1 1.62787e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.974 | 4.974 | 4.974 | 0.0 | 82.96 Neigh | 0.39395 | 0.39395 | 0.39395 | 0.0 | 6.57 Comm | 0.16385 | 0.16385 | 0.16385 | 0.0 | 2.73 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.02 Other | | 0.4622 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 95 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912001 -222.47987 -222.47987 -47.993173 -135.23417 171.23755 -179.9829 -222.47987 0 912100 -222.481 -222.481 -1.120498 -0.62495211 -3.0091981 0.27265616 -222.481 0 912200 -222.48101 -222.48101 -0.60435049 -0.28044456 -1.657372 0.1247651 -222.48101 0 912300 -222.48101 -222.48101 0.029728779 0.015826071 -0.028069972 0.10143024 -222.48101 0 912400 -222.48101 -222.48101 -0.0074563156 -0.036565439 0.062471465 -0.048274973 -222.48101 0 912500 -222.48101 -222.48101 -0.01319974 -0.014176366 0.07215495 -0.097577804 -222.48101 0 912600 -222.48101 -222.48101 -0.00044383904 -0.00048416739 0.0016025328 -0.0024498825 -222.48101 0 912622 -222.48101 -222.48101 -0.0012090184 -0.0041620256 0.0016720591 -0.0011370888 -222.48101 0 Loop time of 6.73638 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 = -222.47987403 -222.481008637 -222.481008637 Force two-norm initial, final = 0.6314 2.6471e-05 Force max component initial, final = 0.396859 9.17805e-06 Final line search alpha, max atom move = 1 9.17805e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8172 | 5.8172 | 5.8172 | 0.0 | 86.36 Neigh | 0.24877 | 0.24877 | 0.24877 | 0.0 | 3.69 Comm | 0.18551 | 0.18551 | 0.18551 | 0.0 | 2.75 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.021817 | 0.021817 | 0.021817 | 0.0 | 0.32 Other | | 0.4629 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 912622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912622 -222.49945 -222.49945 -18.434005 -172.06769 185.42536 -68.659683 -222.49945 0 912700 -222.49975 -222.49975 0.40049651 1.3841202 -0.71390701 0.53127631 -222.49975 0 912800 -222.49975 -222.49975 -0.067490352 -1.0407712 0.46967957 0.36862056 -222.49975 0 912900 -222.49976 -222.49976 0.018520108 -0.023130537 0.033412212 0.045278649 -222.49976 0 913000 -222.49976 -222.49976 -0.010027545 -0.013974381 -0.010246507 -0.0058617463 -222.49976 0 913100 -222.49976 -222.49976 -1.1036551e-05 7.2723412e-06 -0.00018086098 0.00014047899 -222.49976 0 913200 -222.49976 -222.49976 -5.1433482e-06 -1.1328979e-05 -2.8760688e-05 2.4659622e-05 -222.49976 0 913300 -222.49976 -222.49976 -2.0235646e-07 -4.1179519e-07 -2.3142777e-06 2.1190035e-06 -222.49976 0 913377 -222.49976 -222.49976 4.0366819e-08 -1.757002e-07 2.9368875e-07 3.1119006e-09 -222.49976 0 Loop time of 8.17019 on 1 procs for 755 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 = -222.499452298 -222.499755442 -222.499755442 Force two-norm initial, final = 0.579316 7.6705e-10 Force max component initial, final = 0.408812 6.47253e-10 Final line search alpha, max atom move = 1 6.47253e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2219 | 7.2219 | 7.2219 | 0.0 | 88.39 Neigh | 0.18971 | 0.18971 | 0.18971 | 0.0 | 2.32 Comm | 0.15141 | 0.15141 | 0.15141 | 0.0 | 1.85 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.022033 | 0.022033 | 0.022033 | 0.0 | 0.27 Other | | 0.5849 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 42 Dangerous builds = 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 : 913377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913377 -222.49189 -222.49189 7.9444866 -195.73069 190.59578 28.968369 -222.49189 0 913400 -222.49208 -222.49208 1.7200038 0.14265691 -1.9483269 6.9656814 -222.49208 0 913500 -222.49208 -222.49208 -0.20327267 0.095634638 -0.077411973 -0.62804067 -222.49208 0 913600 -222.49208 -222.49208 -0.76784184 -0.83076379 -0.90670361 -0.56605812 -222.49208 0 913700 -222.49208 -222.49208 0.45519511 0.41089624 0.72361143 0.23107764 -222.49208 0 913800 -222.49208 -222.49208 -0.027947461 0.039453718 -0.00014771729 -0.12314839 -222.49208 0 913892 -222.49208 -222.49208 0.00016137412 -0.00016811415 0.0060599797 -0.0054077432 -222.49208 0 Loop time of 5.48355 on 1 procs for 515 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 = -222.491890405 -222.492082739 -222.492082739 Force two-norm initial, final = 0.60603 1.8608e-05 Force max component initial, final = 0.431513 1.33557e-05 Final line search alpha, max atom move = 1 1.33557e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9994 | 4.9994 | 4.9994 | 0.0 | 91.17 Neigh | 0.038906 | 0.038906 | 0.038906 | 0.0 | 0.71 Comm | 0.09544 | 0.09544 | 0.09544 | 0.0 | 1.74 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.01737 | 0.01737 | 0.01737 | 0.0 | 0.32 Other | | 0.3322 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 913892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913892 -222.46415 -222.46415 28.236943 -203.97106 185.93993 102.74196 -222.46415 0 913900 -222.46452 -222.46452 2.5935265 -2.5915201 2.7571014 7.614998 -222.46452 0 914000 -222.46462 -222.46462 -0.97713112 -1.4006842 1.1301379 -2.660847 -222.46462 0 914100 -222.46462 -222.46462 0.087359691 -0.34565794 0.54483452 0.06290249 -222.46462 0 914200 -222.46462 -222.46462 0.031605686 -0.18025297 0.26711637 0.0079536594 -222.46462 0 914300 -222.46462 -222.46462 0.055994087 0.21048427 -0.095482915 0.052980903 -222.46462 0 914400 -222.46462 -222.46462 -0.0043166716 -0.009590428 0.010626425 -0.013986012 -222.46462 0 914500 -222.46462 -222.46462 0.0045122639 0.070341314 -0.041495228 -0.015309294 -222.46462 0 914600 -222.46462 -222.46462 -0.00055507036 -0.00015535403 0.00067331221 -0.0021831693 -222.46462 0 914700 -222.46462 -222.46462 -1.1875268e-06 -2.6033899e-06 -8.1681583e-07 -1.4237462e-07 -222.46462 0 914800 -222.46462 -222.46462 -4.9038786e-08 -3.6023972e-07 -1.6799309e-07 3.8111646e-07 -222.46462 0 914846 -222.46462 -222.46462 2.9591146e-09 -4.698733e-08 3.1787037e-08 2.4077637e-08 -222.46462 0 Loop time of 10.2784 on 1 procs for 954 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.464151209 -222.464622603 -222.464622603 Force two-norm initial, final = 0.65173 1.39914e-10 Force max component initial, final = 0.449688 1.03636e-10 Final line search alpha, max atom move = 1 1.03636e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2354 | 9.2354 | 9.2354 | 0.0 | 89.85 Neigh | 0.21369 | 0.21369 | 0.21369 | 0.0 | 2.08 Comm | 0.13349 | 0.13349 | 0.13349 | 0.0 | 1.30 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.0020986 | 0.0020986 | 0.0020986 | 0.0 | 0.02 Other | | 0.6934 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 46 Dangerous builds = 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 : 914846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914846 -222.42433 -222.42433 41.018301 -197.24402 172.27175 148.02717 -222.42433 0 914900 -222.42508 -222.42508 3.0939966 2.86756 4.7390156 1.6754144 -222.42508 0 915000 -222.42511 -222.42511 0.13447085 -0.19406199 0.92805766 -0.33058311 -222.42511 0 915100 -222.42511 -222.42511 -0.27965366 -1.1104494 0.25532723 0.016161233 -222.42511 0 915200 -222.42511 -222.42511 -0.46428589 -0.49997083 -0.27298468 -0.61990215 -222.42511 0 915300 -222.42511 -222.42511 9.5034757e-05 0.011351649 -0.012195092 0.001128547 -222.42511 0 915400 -222.42511 -222.42511 -0.024961989 -0.024640595 -0.032968676 -0.017276697 -222.42511 0 915500 -222.42511 -222.42511 -8.7889776e-05 -0.0073732269 0.018485224 -0.011375667 -222.42511 0 915600 -222.42511 -222.42511 1.4642222e-05 -0.00010450939 -0.00010570849 0.00025414455 -222.42511 0 915627 -222.42511 -222.42511 -1.9517792e-05 -0.0001915742 -0.00014947851 0.00028249933 -222.42511 0 Loop time of 8.43392 on 1 procs for 781 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.424334861 -222.42510948 -222.42510948 Force two-norm initial, final = 0.668059 8.30987e-07 Force max component initial, final = 0.434886 6.22812e-07 Final line search alpha, max atom move = 1 6.22812e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4421 | 7.4421 | 7.4421 | 0.0 | 88.24 Neigh | 0.25422 | 0.25422 | 0.25422 | 0.0 | 3.01 Comm | 0.15126 | 0.15126 | 0.15126 | 0.0 | 1.79 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.022006 | 0.022006 | 0.022006 | 0.0 | 0.26 Other | | 0.5641 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 915627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915627 -222.38006 -222.38006 46.302809 -177.86206 151.47593 165.29456 -222.38006 0 915700 -222.38095 -222.38095 -2.807884 1.6274307 -10.229794 0.17871147 -222.38095 0 915800 -222.38096 -222.38096 0.061066098 0.26429892 0.19400978 -0.27511041 -222.38096 0 915900 -222.38096 -222.38096 0.19276547 0.31071201 0.70639464 -0.43881026 -222.38096 0 916000 -222.38096 -222.38096 0.0018164858 0.0013202807 -0.0013096474 0.0054388241 -222.38096 0 916100 -222.38096 -222.38096 0.00030722097 -0.0012292529 -0.00067123333 0.0028221491 -222.38096 0 916200 -222.38096 -222.38096 6.9924113e-06 3.4624719e-06 -7.4665154e-05 9.2179916e-05 -222.38096 0 916300 -222.38096 -222.38096 2.4913393e-07 1.9375588e-07 2.7981222e-07 2.7383371e-07 -222.38096 0 916386 -222.38096 -222.38096 6.6794387e-07 1.2609856e-06 2.477208e-07 4.9512518e-07 -222.38096 0 Loop time of 7.94934 on 1 procs for 759 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 = -222.38006122 -222.380961654 -222.380961654 Force two-norm initial, final = 0.637238 3.05648e-09 Force max component initial, final = 0.39219 2.78165e-09 Final line search alpha, max atom move = 1 2.78165e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8861 | 6.8861 | 6.8861 | 0.0 | 86.62 Neigh | 0.30104 | 0.30104 | 0.30104 | 0.0 | 3.79 Comm | 0.21154 | 0.21154 | 0.21154 | 0.0 | 2.66 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0016854 | 0.0016854 | 0.0016854 | 0.0 | 0.02 Other | | 0.5488 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 916386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916386 -222.33899 -222.33899 84.543624 -104.41597 155.50958 202.53726 -222.33899 0 916400 -222.3398 -222.3398 -7.5076458 -13.630802 -0.43316632 -8.4589686 -222.3398 0 916500 -222.34003 -222.34003 0.25935636 0.2673247 0.28542356 0.22532082 -222.34003 0 916600 -222.34004 -222.34004 -0.1088579 -0.26925109 -0.1985827 0.14126008 -222.34004 0 916700 -222.34004 -222.34004 -0.069444055 0.03597198 0.037483854 -0.281788 -222.34004 0 916800 -222.34004 -222.34004 -0.0017842817 8.1354477e-05 0.00011324929 -0.0055474487 -222.34004 0 916900 -222.34004 -222.34004 -0.0036284008 -0.0019857819 0.0051447064 -0.014044127 -222.34004 0 917000 -222.34004 -222.34004 -3.8997616e-05 -6.4853676e-06 -0.00010034464 -1.0162841e-05 -222.34004 0 917100 -222.34004 -222.34004 -8.9151578e-07 -3.1120065e-06 1.6461784e-06 -1.2087192e-06 -222.34004 0 917200 -222.34004 -222.34004 1.2603887e-08 -1.9484014e-08 4.4730466e-08 1.2565209e-08 -222.34004 0 917300 -222.34004 -222.34004 2.3677553e-10 5.5685084e-10 -8.7777985e-11 2.4125373e-10 -222.34004 0 917369 -222.34004 -222.34004 4.3017573e-10 1.3601638e-09 1.1598983e-09 -1.2295349e-09 -222.34004 0 Loop time of 9.9532 on 1 procs for 983 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.338989461 -222.340036527 -222.340036527 Force two-norm initial, final = 0.615379 5.0607e-12 Force max component initial, final = 0.446656 3.00074e-12 Final line search alpha, max atom move = 1 3.00074e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7096 | 8.7096 | 8.7096 | 0.0 | 87.51 Neigh | 0.29808 | 0.29808 | 0.29808 | 0.0 | 2.99 Comm | 0.2923 | 0.2923 | 0.2923 | 0.0 | 2.94 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0021067 | 0.0021067 | 0.0021067 | 0.0 | 0.02 Other | | 0.6507 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 917369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917369 -222.30701 -222.30701 68.334672 -79.997269 114.81898 170.1823 -222.30701 0 917400 -222.30767 -222.30767 4.246559 5.3615819 12.110366 -4.7322708 -222.30767 0 917500 -222.30775 -222.30775 0.13084219 -1.4161489 2.7762414 -0.96756589 -222.30775 0 917600 -222.30775 -222.30775 0.24797566 0.35216188 -0.32891731 0.72068242 -222.30775 0 917700 -222.30775 -222.30775 -0.24769694 0.067625813 -0.31128122 -0.49943541 -222.30775 0 917800 -222.30775 -222.30775 0.043639512 -0.013191723 0.072454182 0.071656078 -222.30775 0 917900 -222.30775 -222.30775 0.022401545 0.03314232 0.087583837 -0.053521521 -222.30775 0 918000 -222.30775 -222.30775 0.051675438 0.011323575 0.079565949 0.064136788 -222.30775 0 918100 -222.30775 -222.30775 -0.0024970827 -0.0010221651 -0.0018700388 -0.0045990441 -222.30775 0 918200 -222.30775 -222.30775 4.4958912e-06 -9.0339053e-05 3.0989331e-05 7.2837396e-05 -222.30775 0 918300 -222.30775 -222.30775 -2.1733667e-07 5.3748129e-09 -2.9239594e-06 2.2665746e-06 -222.30775 0 918400 -222.30775 -222.30775 3.4913466e-10 4.4637243e-09 1.4891436e-09 -4.9054639e-09 -222.30775 0 918415 -222.30775 -222.30775 2.4936034e-09 3.040272e-09 1.3367251e-09 3.103813e-09 -222.30775 0 Loop time of 10.5626 on 1 procs for 1046 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.307005749 -222.30775292 -222.30775292 Force two-norm initial, final = 0.492038 1.5445e-11 Force max component initial, final = 0.375379 6.84612e-12 Final line search alpha, max atom move = 1 6.84612e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2694 | 9.2694 | 9.2694 | 0.0 | 87.76 Neigh | 0.33057 | 0.33057 | 0.33057 | 0.0 | 3.13 Comm | 0.2253 | 0.2253 | 0.2253 | 0.0 | 2.13 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.022541 | 0.022541 | 0.022541 | 0.0 | 0.21 Other | | 0.7145 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 66 Dangerous builds = 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 : 918415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918415 -222.28559 -222.28559 15.987396 -80.25517 45.217392 82.999967 -222.28559 0 918500 -222.28581 -222.28581 -0.48205676 0.68397765 -2.7066563 0.57650836 -222.28581 0 918600 -222.28582 -222.28582 0.26327176 0.35199824 -0.22071676 0.65853381 -222.28582 0 918700 -222.28582 -222.28582 -0.10775361 0.10530658 -0.30033926 -0.12822817 -222.28582 0 918800 -222.28582 -222.28582 -0.41249088 -0.72960198 0.023587751 -0.53145842 -222.28582 0 918900 -222.28582 -222.28582 0.086209 0.052890913 0.1395266 0.066209483 -222.28582 0 919000 -222.28582 -222.28582 -0.042494579 -0.063466417 -0.022746209 -0.041271112 -222.28582 0 919100 -222.28582 -222.28582 0.00022282181 0.001530643 -0.00050936806 -0.00035280947 -222.28582 0 919200 -222.28582 -222.28582 9.8929652e-05 0.00014787008 0.00014980482 -8.8594118e-07 -222.28582 0 919300 -222.28582 -222.28582 7.8063222e-09 9.9990762e-11 1.6937353e-08 6.3816233e-09 -222.28582 0 919400 -222.28582 -222.28582 1.6701879e-08 1.166699e-08 2.9977648e-08 8.4609985e-09 -222.28582 0 919471 -222.28582 -222.28582 -4.924196e-09 -8.8337361e-09 -1.6105889e-09 -4.3282632e-09 -222.28582 0 Loop time of 10.5219 on 1 procs for 1056 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.285587752 -222.285816786 -222.285816786 Force two-norm initial, final = 0.277437 2.20355e-11 Force max component initial, final = 0.183107 1.94915e-11 Final line search alpha, max atom move = 1 1.94915e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3485 | 9.3485 | 9.3485 | 0.0 | 88.85 Neigh | 0.17083 | 0.17083 | 0.17083 | 0.0 | 1.62 Comm | 0.24436 | 0.24436 | 0.24436 | 0.0 | 2.32 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.0021269 | 0.0021269 | 0.0021269 | 0.0 | 0.02 Other | | 0.7557 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 919471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919471 -222.27546 -222.27546 4.0012227 -39.050777 13.824379 37.230067 -222.27546 0 919500 -222.2755 -222.2755 0.16668291 -0.77451836 0.20077456 1.0737925 -222.2755 0 919600 -222.27551 -222.27551 -0.10382075 0.059691858 -0.29811167 -0.073042434 -222.27551 0 919700 -222.27551 -222.27551 0.036338089 0.029551173 0.042894164 0.03656893 -222.27551 0 919800 -222.27551 -222.27551 9.6902069e-05 0.00067017327 -0.0012563852 0.00087691818 -222.27551 0 919900 -222.27551 -222.27551 1.7625153e-08 6.1472838e-07 -6.1687212e-07 5.501919e-08 -222.27551 0 919977 -222.27551 -222.27551 -8.3636777e-10 -2.5334134e-09 4.9108011e-09 -4.886491e-09 -222.27551 0 Loop time of 5.08329 on 1 procs for 506 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.27545828 -222.275507096 -222.275507096 Force two-norm initial, final = 0.124759 1.73105e-11 Force max component initial, final = 0.0861552 1.08343e-11 Final line search alpha, max atom move = 1 1.08343e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4633 | 4.4633 | 4.4633 | 0.0 | 87.80 Neigh | 0.10746 | 0.10746 | 0.10746 | 0.0 | 2.11 Comm | 0.12144 | 0.12144 | 0.12144 | 0.0 | 2.39 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.021386 | 0.021386 | 0.021386 | 0.0 | 0.42 Other | | 0.3696 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 919977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919977 -222.27804 -222.27804 -9.2687377 3.8099777 -19.676697 -11.939494 -222.27804 0 920000 -222.27805 -222.27805 0.35568424 -0.04562879 3.0510754 -1.9383939 -222.27805 0 920100 -222.27805 -222.27805 0.023358392 -0.26297918 0.44801065 -0.11495629 -222.27805 0 920200 -222.27805 -222.27805 -0.0069263617 -0.0081170796 -0.066576722 0.053914716 -222.27805 0 920300 -222.27805 -222.27805 0.1226726 0.20518557 0.1233887 0.039443527 -222.27805 0 920364 -222.27805 -222.27805 0.0072897141 0.011644165 0.008408914 0.0018160633 -222.27805 0 Loop time of 3.873 on 1 procs for 387 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.278038238 -222.278050648 -222.278050648 Force two-norm initial, final = 0.052561 4.77118e-05 Force max component initial, final = 0.0434119 2.56892e-05 Final line search alpha, max atom move = 1 2.56892e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3929 | 3.3929 | 3.3929 | 0.0 | 87.60 Neigh | 0.068468 | 0.068468 | 0.068468 | 0.0 | 1.77 Comm | 0.071788 | 0.071788 | 0.071788 | 0.0 | 1.85 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.02111 | 0.02111 | 0.02111 | 0.0 | 0.55 Other | | 0.3186 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 920364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920364 -222.29317 -222.29317 -1.6033356 54.371352 -7.0677553 -52.113603 -222.29317 0 920400 -222.29325 -222.29325 -1.0459405 0.88103885 -3.9494217 -0.069438551 -222.29325 0 920500 -222.29326 -222.29326 0.2324164 0.85218845 -0.50687946 0.3519402 -222.29326 0 920600 -222.29326 -222.29326 -0.45365129 -0.45761516 -0.27573383 -0.62760487 -222.29326 0 920700 -222.29326 -222.29326 -0.080884571 -0.043142478 -0.13311946 -0.066391778 -222.29326 0 920800 -222.29326 -222.29326 7.9511174e-05 0.014123604 -0.0018907788 -0.011994291 -222.29326 0 920900 -222.29326 -222.29326 -6.8095847e-07 -8.2177781e-07 -5.0150521e-07 -7.1959239e-07 -222.29326 0 920974 -222.29326 -222.29326 -1.9853097e-08 1.3072654e-07 -4.6005776e-07 2.6977194e-07 -222.29326 0 Loop time of 6.0974 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 = -222.293170778 -222.293260431 -222.293260431 Force two-norm initial, final = 0.16931 1.22265e-09 Force max component initial, final = 0.119955 1.01499e-09 Final line search alpha, max atom move = 1 1.01499e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.478 | 5.478 | 5.478 | 0.0 | 89.84 Neigh | 0.074509 | 0.074509 | 0.074509 | 0.0 | 1.22 Comm | 0.16613 | 0.16613 | 0.16613 | 0.0 | 2.72 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.02 Other | | 0.3773 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 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 : 920974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920974 -222.31914 -222.31914 -12.523728 91.405277 -49.702878 -79.273583 -222.31914 0 921000 -222.31938 -222.31938 6.5199711 20.065098 -10.741625 10.23644 -222.31938 0 921100 -222.3194 -222.3194 0.69297734 0.4858769 0.8335079 0.75954721 -222.3194 0 921200 -222.3194 -222.3194 -0.037290946 0.093897675 -0.022774576 -0.18299594 -222.3194 0 921300 -222.3194 -222.3194 0.19561769 0.35841863 0.22099851 0.0074359364 -222.3194 0 921400 -222.3194 -222.3194 0.0020261747 -0.0078650178 0.0043849528 0.0095585891 -222.3194 0 921500 -222.3194 -222.3194 -0.00083572754 0.0013815926 -0.0027050347 -0.0011837405 -222.3194 0 921600 -222.3194 -222.3194 -2.5354546e-06 -1.9202198e-05 1.4828317e-06 1.0113002e-05 -222.3194 0 921700 -222.3194 -222.3194 1.4508327e-07 2.5263128e-07 8.7494113e-08 9.5124408e-08 -222.3194 0 921749 -222.3194 -222.3194 2.13894e-07 7.1576845e-08 3.6122317e-07 2.0888199e-07 -222.3194 0 Loop time of 7.8811 on 1 procs for 775 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.319143763 -222.319401323 -222.319401323 Force two-norm initial, final = 0.293042 9.35085e-10 Force max component initial, final = 0.201658 7.96958e-10 Final line search alpha, max atom move = 1 7.96958e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8696 | 6.8696 | 6.8696 | 0.0 | 87.17 Neigh | 0.20757 | 0.20757 | 0.20757 | 0.0 | 2.63 Comm | 0.16627 | 0.16627 | 0.16627 | 0.0 | 2.11 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.0221 | 0.0221 | 0.0221 | 0.0 | 0.28 Other | | 0.6152 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921749 -222.35368 -222.35368 -27.832411 117.88784 -86.533168 -114.85191 -222.35368 0 921800 -222.35422 -222.35422 -8.5034856 -20.664592 -18.398146 13.552282 -222.35422 0 921900 -222.35427 -222.35427 -1.6044798 -5.9832221 0.51041783 0.65936497 -222.35427 0 922000 -222.35427 -222.35427 0.038424547 0.11690035 -0.070710167 0.069083455 -222.35427 0 922100 -222.35427 -222.35427 0.033807502 0.035183475 0.031799247 0.034439783 -222.35427 0 922200 -222.35427 -222.35427 0.0024831855 -0.0060623624 0.021353434 -0.0078415154 -222.35427 0 922300 -222.35427 -222.35427 3.2649569e-05 -0.00030880197 0.00067774493 -0.00027099425 -222.35427 0 922400 -222.35427 -222.35427 1.0329246e-06 5.4435442e-07 1.4417676e-06 1.1126517e-06 -222.35427 0 922500 -222.35427 -222.35427 -2.1505713e-08 1.6990045e-07 -2.5940671e-07 2.4989127e-08 -222.35427 0 922512 -222.35427 -222.35427 -1.6789096e-07 -3.142079e-07 -2.1949988e-07 3.0034917e-08 -222.35427 0 Loop time of 7.93401 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 = -222.353680173 -222.354267652 -222.354267652 Force two-norm initial, final = 0.416242 8.51073e-10 Force max component initial, final = 0.260075 6.9298e-10 Final line search alpha, max atom move = 1 6.9298e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9315 | 6.9315 | 6.9315 | 0.0 | 87.36 Neigh | 0.36584 | 0.36584 | 0.36584 | 0.0 | 4.61 Comm | 0.13172 | 0.13172 | 0.13172 | 0.0 | 1.66 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.02 Other | | 0.503 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 922512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922512 -222.39473 -222.39473 -34.261423 133.51694 -116.42271 -119.87851 -222.39473 0 922600 -222.39537 -222.39537 2.3575273 0.36729902 4.3406969 2.3645859 -222.39537 0 922700 -222.39539 -222.39539 -0.91089782 -0.21734926 -2.5998592 0.084515005 -222.39539 0 922800 -222.39539 -222.39539 -0.15284076 0.50931616 -1.2259054 0.25806697 -222.39539 0 922900 -222.39539 -222.39539 -0.022122739 0.073377273 -0.053025218 -0.086720271 -222.39539 0 923000 -222.39539 -222.39539 -0.072226813 -0.10148551 -0.013936236 -0.10125869 -222.39539 0 923040 -222.39539 -222.39539 -0.029277834 -0.026764298 -0.0095018271 -0.051567377 -222.39539 0 Loop time of 5.52728 on 1 procs for 528 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.394734679 -222.395388293 -222.395388293 Force two-norm initial, final = 0.478751 0.000130088 Force max component initial, final = 0.294524 0.000113758 Final line search alpha, max atom move = 1 0.000113758 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6519 | 4.6519 | 4.6519 | 0.0 | 84.16 Neigh | 0.37172 | 0.37172 | 0.37172 | 0.0 | 6.73 Comm | 0.1624 | 0.1624 | 0.1624 | 0.0 | 2.94 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.02 Other | | 0.3402 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 923040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923040 -222.43609 -222.43609 -27.482767 182.16529 -132.44424 -132.16936 -222.43609 0 923100 -222.4368 -222.4368 0.6152877 0.37382132 0.60473736 0.86730443 -222.4368 0 923200 -222.43681 -222.43681 0.34476031 0.27350599 0.60259449 0.15818044 -222.43681 0 923300 -222.43681 -222.43681 -0.030397513 0.044963077 0.027735576 -0.16389119 -222.43681 0 923400 -222.43681 -222.43681 -0.0032237873 -0.008212105 -0.0083730421 0.0069137853 -222.43681 0 923500 -222.43681 -222.43681 -0.0019955579 -0.00082888568 -0.0043119538 -0.00084583432 -222.43681 0 923600 -222.43681 -222.43681 0.00043351321 0.00072757475 0.00013422487 0.00043874002 -222.43681 0 923635 -222.43681 -222.43681 8.9115623e-07 2.1605544e-06 -6.5752367e-06 7.088151e-06 -222.43681 0 Loop time of 5.98659 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 = -222.43608677 -222.436809611 -222.436809611 Force two-norm initial, final = 0.581489 3.81266e-08 Force max component initial, final = 0.401802 1.56358e-08 Final line search alpha, max atom move = 1 1.56358e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3032 | 5.3032 | 5.3032 | 0.0 | 88.58 Neigh | 0.10333 | 0.10333 | 0.10333 | 0.0 | 1.73 Comm | 0.16642 | 0.16642 | 0.16642 | 0.0 | 2.78 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.021441 | 0.021441 | 0.021441 | 0.0 | 0.36 Other | | 0.3921 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 923635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923635 -222.47147 -222.47147 -21.211366 213.10518 -167.74979 -108.98949 -222.47147 0 923700 -222.47205 -222.47205 -1.3900461 -0.10395816 -1.9040724 -2.1621079 -222.47205 0 923800 -222.47207 -222.47207 -0.633468 -0.25926705 -1.472214 -0.16892292 -222.47207 0 923900 -222.47207 -222.47207 0.0099763313 0.013614334 -0.013486515 0.029801175 -222.47207 0 924000 -222.47207 -222.47207 0.10140661 -0.13263643 0.20698513 0.22987113 -222.47207 0 924100 -222.47207 -222.47207 0.00016744171 0.00015551045 0.00057568488 -0.0002288702 -222.47207 0 924200 -222.47207 -222.47207 2.0366803e-06 7.1693946e-06 3.5119837e-07 -1.4105522e-06 -222.47207 0 924300 -222.47207 -222.47207 2.2566578e-09 -4.6875497e-08 1.1558502e-07 -6.1939548e-08 -222.47207 0 924400 -222.47207 -222.47207 -4.7003968e-10 -3.9631551e-09 5.1217331e-10 2.0408628e-09 -222.47207 0 924401 -222.47207 -222.47207 2.5111802e-09 6.1762027e-09 2.7410219e-10 1.0832358e-09 -222.47207 0 Loop time of 7.73138 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.471474048 -222.472070769 -222.472070769 Force two-norm initial, final = 0.648186 1.73232e-11 Force max component initial, final = 0.470014 1.36161e-11 Final line search alpha, max atom move = 1 1.36161e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6788 | 6.6788 | 6.6788 | 0.0 | 86.39 Neigh | 0.21254 | 0.21254 | 0.21254 | 0.0 | 2.75 Comm | 0.20611 | 0.20611 | 0.20611 | 0.0 | 2.67 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0015235 | 0.0015235 | 0.0015235 | 0.0 | 0.02 Other | | 0.6321 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924401 -222.49319 -222.49319 -7.487962 215.32112 -179.65792 -58.127085 -222.49319 0 924500 -222.4935 -222.4935 0.1915719 0.20993869 0.18520619 0.1795708 -222.4935 0 924600 -222.4935 -222.4935 -0.18691112 -0.044500032 -0.33513062 -0.18110272 -222.4935 0 924700 -222.4935 -222.4935 -0.00062316728 -0.0013776152 -0.013234658 0.012742771 -222.4935 0 924767 -222.4935 -222.4935 -1.0453571e-06 -7.8804019e-08 -3.4100908e-06 3.5282361e-07 -222.4935 0 Loop time of 3.74226 on 1 procs for 366 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.49319227 -222.49349655 -222.49349655 Force two-norm initial, final = 0.632896 7.09151e-07 Force max component initial, final = 0.474877 1.72964e-07 Final line search alpha, max atom move = 1 1.72964e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2885 | 3.2885 | 3.2885 | 0.0 | 87.88 Neigh | 0.1499 | 0.1499 | 0.1499 | 0.0 | 4.01 Comm | 0.076401 | 0.076401 | 0.076401 | 0.0 | 2.04 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.02 Other | | 0.2266 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 924767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924767 -222.4931 -222.4931 0.39651041 183.54647 -183.85301 1.496072 -222.4931 0 924800 -222.49325 -222.49325 1.1528144 1.2233091 0.75769019 1.477444 -222.49325 0 924900 -222.49325 -222.49325 -0.35459907 -0.069055514 -0.21751872 -0.77722298 -222.49325 0 925000 -222.49325 -222.49325 -0.028110918 -0.045100505 -0.12933774 0.090105492 -222.49325 0 925100 -222.49325 -222.49325 0.32425903 0.56525727 0.34545298 0.062066835 -222.49325 0 925200 -222.49325 -222.49325 -7.9583713e-05 0.0056479948 -0.0012166488 -0.0046700971 -222.49325 0 925300 -222.49325 -222.49325 -3.4606524e-05 -1.5354439e-05 -1.363309e-05 -7.4832042e-05 -222.49325 0 925400 -222.49325 -222.49325 -4.3431708e-07 -8.7383255e-07 -6.9018036e-07 2.6106167e-07 -222.49325 0 925500 -222.49325 -222.49325 -4.1866812e-07 -3.0936028e-07 -5.8198646e-07 -3.6465761e-07 -222.49325 0 925600 -222.49325 -222.49325 1.3462814e-09 -1.5509219e-09 4.2017292e-10 5.169593e-09 -222.49325 0 925667 -222.49325 -222.49325 -5.3359333e-10 6.4809509e-09 -5.1635217e-10 -7.5653787e-09 -222.49325 0 Loop time of 8.82866 on 1 procs for 900 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.493096023 -222.493253489 -222.493253489 Force two-norm initial, final = 0.573132 2.23377e-11 Force max component initial, final = 0.405468 1.66846e-11 Final line search alpha, max atom move = 1 1.66846e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9725 | 7.9725 | 7.9725 | 0.0 | 90.30 Neigh | 0.042858 | 0.042858 | 0.042858 | 0.0 | 0.49 Comm | 0.094586 | 0.094586 | 0.094586 | 0.0 | 1.07 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.00 Modify | 0.022082 | 0.022082 | 0.022082 | 0.0 | 0.25 Other | | 0.6963 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 925667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925667 -222.46515 -222.46515 14.228379 137.7405 -179.79899 84.743627 -222.46515 0 925700 -222.46552 -222.46552 1.5197921 6.040067 -3.0156514 1.5349606 -222.46552 0 925800 -222.46553 -222.46553 -0.35306942 -0.50174379 0.26931255 -0.82677703 -222.46553 0 925900 -222.46554 -222.46554 0.0029116152 0.045634382 -0.13209028 0.095190746 -222.46554 0 926000 -222.46554 -222.46554 0.05635595 0.42176348 -0.1937574 -0.058938232 -222.46554 0 926100 -222.46554 -222.46554 -1.4403014e-05 7.7611798e-05 1.0854655e-05 -0.0001316755 -222.46554 0 926200 -222.46554 -222.46554 -1.4479932e-06 2.1208563e-06 -1.0892465e-06 -5.3755893e-06 -222.46554 0 926245 -222.46554 -222.46554 2.0139851e-07 5.4215249e-07 -2.1050552e-08 8.3093584e-08 -222.46554 0 Loop time of 5.9583 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.46515047 -222.465536177 -222.465536177 Force two-norm initial, final = 0.536259 1.03706e-08 Force max component initial, final = 0.396528 1.97995e-09 Final line search alpha, max atom move = 1 1.97995e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1344 | 5.1344 | 5.1344 | 0.0 | 86.17 Neigh | 0.21908 | 0.21908 | 0.21908 | 0.0 | 3.68 Comm | 0.17987 | 0.17987 | 0.17987 | 0.0 | 3.02 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.02 Other | | 0.4236 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 926245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926245 -222.40669 -222.40669 30.871092 95.459679 -184.39232 181.54592 -222.40669 0 926300 -222.40811 -222.40811 -1.2611107 -1.6525623 -3.545549 1.4147792 -222.40811 0 926400 -222.40815 -222.40815 -0.053818376 -0.72640197 0.42067441 0.14427243 -222.40815 0 926500 -222.40815 -222.40815 -0.10367739 -0.2517132 -1.2933515 1.2340326 -222.40815 0 926600 -222.40815 -222.40815 0.15703487 0.10193669 0.16674522 0.20242271 -222.40815 0 926700 -222.40815 -222.40815 -0.01017863 -0.029359371 -0.0070466911 0.005870172 -222.40815 0 926800 -222.40815 -222.40815 -0.0014094356 -0.004284646 0.015400832 -0.015344492 -222.40815 0 926900 -222.40815 -222.40815 -0.00034328085 -0.0011735411 6.6233366e-05 7.7465209e-05 -222.40815 0 927000 -222.40815 -222.40815 2.0664196e-06 0.0001368863 -0.00016526637 3.4579328e-05 -222.40815 0 927054 -222.40815 -222.40815 -1.560503e-06 -1.612084e-06 -1.6010093e-06 -1.4684156e-06 -222.40815 0 Loop time of 8.11577 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.406693345 -222.408151647 -222.408151647 Force two-norm initial, final = 0.619291 6.07281e-09 Force max component initial, final = 0.406671 3.55527e-09 Final line search alpha, max atom move = 1 3.55527e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0613 | 7.0613 | 7.0613 | 0.0 | 87.01 Neigh | 0.19203 | 0.19203 | 0.19203 | 0.0 | 2.37 Comm | 0.28478 | 0.28478 | 0.28478 | 0.0 | 3.51 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.017899 | 0.017899 | 0.017899 | 0.0 | 0.22 Other | | 0.5595 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 927054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927054 -222.32063 -222.32063 86.528371 99.849577 -163.40597 323.14151 -222.32063 0 927100 -222.32382 -222.32382 0.30804774 5.5334565 -9.3331441 4.7238308 -222.32382 0 927200 -222.32396 -222.32396 -0.52205923 -0.29831648 -0.2396974 -1.0281638 -222.32396 0 927300 -222.32396 -222.32396 -0.059042039 -0.32962061 0.46964994 -0.31715545 -222.32396 0 927400 -222.32396 -222.32396 -0.071440714 0.19929547 -0.25120638 -0.16241122 -222.32396 0 927500 -222.32396 -222.32396 0.20025971 0.07332058 0.2215304 0.30592816 -222.32396 0 927600 -222.32396 -222.32396 0.0065120593 0.0027425912 0.010378734 0.0064148533 -222.32396 0 927647 -222.32396 -222.32396 -0.0032923698 0.0020806984 -0.016050456 0.0040926481 -222.32396 0 Loop time of 6.17996 on 1 procs for 593 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.320626935 -222.323962661 -222.323962661 Force two-norm initial, final = 0.848504 3.79523e-05 Force max component initial, final = 0.712753 3.54196e-05 Final line search alpha, max atom move = 1 3.54196e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3146 | 5.3146 | 5.3146 | 0.0 | 86.00 Neigh | 0.2084 | 0.2084 | 0.2084 | 0.0 | 3.37 Comm | 0.20169 | 0.20169 | 0.20169 | 0.0 | 3.26 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.02 Other | | 0.4539 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 927647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927647 -222.21315 -222.21315 89.034576 -7.0562416 -144.04 418.19998 -222.21315 0 927700 -222.21819 -222.21819 -6.3246186 -12.930059 -4.7450593 -1.2987377 -222.21819 0 927800 -222.21843 -222.21843 -0.04070955 -1.9749845 1.2816842 0.57117162 -222.21843 0 927900 -222.21844 -222.21844 2.3447962 1.7818156 -0.39779537 5.6503683 -222.21844 0 928000 -222.21844 -222.21844 0.60762402 -3.6523987 2.6728458 2.8024249 -222.21844 0 928100 -222.21844 -222.21844 -0.18934603 -0.54132852 0.30092667 -0.32763623 -222.21844 0 928200 -222.21844 -222.21844 -0.066523079 -0.072113693 -0.032160148 -0.095295396 -222.21844 0 928300 -222.21844 -222.21844 -0.0035979542 -0.0075246569 -0.0017793014 -0.0014899043 -222.21844 0 928400 -222.21844 -222.21844 -0.0015369421 -0.0030646953 -0.0002679402 -0.0012781909 -222.21844 0 928500 -222.21844 -222.21844 -6.3005591e-07 -5.8781335e-07 -6.7859218e-07 -6.2376222e-07 -222.21844 0 928528 -222.21844 -222.21844 8.4952876e-10 -4.0998736e-08 8.4923007e-08 -4.1375684e-08 -222.21844 0 Loop time of 9.14443 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 = -222.213146507 -222.218442857 -222.218442857 Force two-norm initial, final = 1.00321 5.64847e-10 Force max component initial, final = 0.922631 1.87431e-10 Final line search alpha, max atom move = 1 1.87431e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9038 | 7.9038 | 7.9038 | 0.0 | 86.43 Neigh | 0.48684 | 0.48684 | 0.48684 | 0.0 | 5.32 Comm | 0.24267 | 0.24267 | 0.24267 | 0.0 | 2.65 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0017343 | 0.0017343 | 0.0017343 | 0.0 | 0.02 Other | | 0.5091 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 928528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928528 -222.08975 -222.08975 101.26665 -36.794929 -137.66113 478.256 -222.08975 0 928600 -222.09654 -222.09654 -10.811594 1.3751744 -26.081036 -7.7289219 -222.09654 0 928700 -222.09665 -222.09665 0.3951435 0.68515791 0.01400407 0.48626853 -222.09665 0 928800 -222.09665 -222.09665 -0.35282987 -0.50335479 -0.19289365 -0.36224117 -222.09665 0 928900 -222.09665 -222.09665 -0.034518226 -0.17671825 -0.09323757 0.16640114 -222.09665 0 929000 -222.09665 -222.09665 -0.023410876 -0.053030168 -0.051018013 0.033815552 -222.09665 0 929040 -222.09665 -222.09665 -0.0094502008 -0.014521233 0.0013009593 -0.015130329 -222.09665 0 Loop time of 5.39263 on 1 procs for 512 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.089747267 -222.096647548 -222.096647548 Force two-norm initial, final = 1.13365 4.93859e-05 Force max component initial, final = 1.0554 3.33814e-05 Final line search alpha, max atom move = 1 3.33814e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5618 | 4.5618 | 4.5618 | 0.0 | 84.59 Neigh | 0.37383 | 0.37383 | 0.37383 | 0.0 | 6.93 Comm | 0.13797 | 0.13797 | 0.13797 | 0.0 | 2.56 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.02 Other | | 0.3178 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 929040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929040 -221.95831 -221.95831 126.39715 -68.742703 -98.969798 546.90394 -221.95831 0 929100 -221.96631 -221.96631 2.8133198 3.0701502 3.4079707 1.9618385 -221.96631 0 929200 -221.96653 -221.96653 -1.4140049 -1.2735872 0.51937484 -3.4878023 -221.96653 0 929300 -221.96654 -221.96654 0.10356797 0.3514801 -0.43937801 0.39860181 -221.96654 0 929400 -221.96654 -221.96654 0.0015660319 -0.012155373 0.026223312 -0.009369844 -221.96654 0 929500 -221.96654 -221.96654 -0.0011828701 0.0004755313 0.008471603 -0.012495744 -221.96654 0 929518 -221.96654 -221.96654 -0.00094497644 -0.01534839 0.0019963724 0.010517088 -221.96654 0 Loop time of 5.04071 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 = -221.958313479 -221.966536849 -221.966536849 Force two-norm initial, final = 1.27052 4.15449e-05 Force max component initial, final = 1.20725 3.38994e-05 Final line search alpha, max atom move = 1 3.38994e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1642 | 4.1642 | 4.1642 | 0.0 | 82.61 Neigh | 0.37632 | 0.37632 | 0.37632 | 0.0 | 7.47 Comm | 0.14451 | 0.14451 | 0.14451 | 0.0 | 2.87 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.02 Other | | 0.3545 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929518 -221.82693 -221.82693 129.70502 -93.874206 -79.339675 562.32894 -221.82693 0 929600 -221.83522 -221.83522 -2.7303109 14.810796 3.3073368 -26.309065 -221.83522 0 929700 -221.83532 -221.83532 -3.4466728 -3.0488594 -3.388626 -3.902533 -221.83532 0 929800 -221.83533 -221.83533 0.0016520135 0.45226837 -0.18619619 -0.26111614 -221.83533 0 929900 -221.83533 -221.83533 -0.14359191 -0.046946822 -0.029927021 -0.35390188 -221.83533 0 930000 -221.83533 -221.83533 -0.0048812976 -0.00060037672 -0.015789186 0.0017456705 -221.83533 0 930100 -221.83533 -221.83533 -9.5400713e-06 1.7140555e-05 -3.3814132e-05 -1.1946636e-05 -221.83533 0 930192 -221.83533 -221.83533 -4.6053384e-07 -5.2408899e-07 1.0090367e-06 -1.8665492e-06 -221.83533 0 Loop time of 7.24596 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.826927789 -221.835327248 -221.835327248 Force two-norm initial, final = 1.30536 6.55093e-09 Force max component initial, final = 1.24177 4.12112e-09 Final line search alpha, max atom move = 1 4.12112e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0195 | 6.0195 | 6.0195 | 0.0 | 83.07 Neigh | 0.45943 | 0.45943 | 0.45943 | 0.0 | 6.34 Comm | 0.25295 | 0.25295 | 0.25295 | 0.0 | 3.49 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.02 Other | | 0.5126 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 161 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 : 930192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930192 -221.70107 -221.70107 126.22079 -107.94473 -63.117139 549.72423 -221.70107 0 930200 -221.70641 -221.70641 85.610226 -26.580158 236.44784 46.963 -221.70641 0 930300 -221.70889 -221.70889 -3.2745952 20.285074 0.94914546 -31.058005 -221.70889 0 930400 -221.70891 -221.70891 0.06162796 0.88201697 -1.1548539 0.45772079 -221.70891 0 930500 -221.70891 -221.70891 0.47690202 1.9575965 -1.2318306 0.70494014 -221.70891 0 930600 -221.70891 -221.70891 0.11431237 0.10552649 0.17053381 0.066876816 -221.70891 0 930700 -221.70891 -221.70891 -5.6330493e-05 0.018929537 -0.037357306 0.018258777 -221.70891 0 930800 -221.70891 -221.70891 -0.0011058151 0.0012595408 -0.0086698302 0.0040928441 -221.70891 0 930900 -221.70891 -221.70891 1.5043888e-06 -0.00028458804 1.7765534e-05 0.00027133567 -221.70891 0 931000 -221.70891 -221.70891 -1.1725778e-07 -1.4187721e-07 -1.3584551e-07 -7.4050634e-08 -221.70891 0 931023 -221.70891 -221.70891 -3.4040539e-09 -5.8367232e-09 -1.6849972e-09 -2.6904412e-09 -221.70891 0 Loop time of 8.54011 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 = -221.701072138 -221.708912511 -221.708912511 Force two-norm initial, final = 1.27804 2.85853e-11 Force max component initial, final = 1.21443 1.2902e-11 Final line search alpha, max atom move = 1 1.2902e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5652 | 7.5652 | 7.5652 | 0.0 | 88.58 Neigh | 0.35333 | 0.35333 | 0.35333 | 0.0 | 4.14 Comm | 0.1294 | 0.1294 | 0.1294 | 0.0 | 1.52 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0016124 | 0.0016124 | 0.0016124 | 0.0 | 0.02 Other | | 0.4903 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 931023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931023 -221.70902 -221.70902 -0.1253461 -0.01239025 0.071950212 -0.43559827 -221.70902 0 931100 -221.70902 -221.70902 0.0040439651 0.0046146391 0.0053988733 0.0021183828 -221.70902 0 931200 -221.70902 -221.70902 1.7305738e-07 -9.6842008e-07 1.7836554e-07 1.3092267e-06 -221.70902 0 931300 -221.70902 -221.70902 2.7944769e-09 4.4418069e-10 8.5715854e-10 7.0820916e-09 -221.70902 0 931316 -221.70902 -221.70902 4.8052403e-09 2.1456992e-08 -3.015544e-08 2.3114168e-08 -221.70902 0 Loop time of 2.84454 on 1 procs for 293 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.709024241 -221.709024245 -221.709024245 Force two-norm initial, final = 0.000994259 1.12596e-10 Force max component initial, final = 0.000962697 6.66452e-11 Final line search alpha, max atom move = 1 6.66452e-11 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5819 | 2.5819 | 2.5819 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051725 | 0.051725 | 0.051725 | 0.0 | 1.82 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.02 Other | | 0.2103 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 931316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931316 -221.58496 -221.58496 117.4795 -112.04775 -50.15917 514.64543 -221.58496 0 931400 -221.59159 -221.59159 -2.0778013 -4.6328087 -2.8908395 1.2902443 -221.59159 0 931500 -221.59175 -221.59175 -1.3008647 -1.0074786 -1.3240674 -1.571048 -221.59175 0 931600 -221.59175 -221.59175 0.74289629 1.1512002 0.47747113 0.60001756 -221.59175 0 931700 -221.59175 -221.59175 0.23684004 0.5658355 0.3100479 -0.16536327 -221.59175 0 931800 -221.59175 -221.59175 0.056708529 0.069395336 0.04419709 0.05653316 -221.59175 0 931900 -221.59175 -221.59175 0.021208451 0.040327722 0.0315566 -0.0082589705 -221.59175 0 932000 -221.59175 -221.59175 0.055960664 -0.072678543 0.11266199 0.12789855 -221.59175 0 932100 -221.59175 -221.59175 -0.00048567599 0.0098198612 -0.027168309 0.01589142 -221.59175 0 932200 -221.59175 -221.59175 -7.3954587e-05 -0.0010841657 -0.0010657692 0.0019280711 -221.59175 0 932300 -221.59175 -221.59175 -6.8284954e-05 4.1349068e-05 -0.00017694369 -6.9260242e-05 -221.59175 0 932400 -221.59175 -221.59175 1.7688263e-07 7.3980198e-07 -8.2024322e-08 -1.2712977e-07 -221.59175 0 932410 -221.59175 -221.59175 1.5323066e-08 9.7867933e-07 -9.1312681e-07 -1.9583313e-08 -221.59175 0 Loop time of 10.9569 on 1 procs for 1094 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.584960376 -221.591750758 -221.591750758 Force two-norm initial, final = 1.19907 7.98236e-09 Force max component initial, final = 1.1374 2.16417e-09 Final line search alpha, max atom move = 1 2.16417e-09 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6391 | 9.6391 | 9.6391 | 0.0 | 87.97 Neigh | 0.32633 | 0.32633 | 0.32633 | 0.0 | 2.98 Comm | 0.12136 | 0.12136 | 0.12136 | 0.0 | 1.11 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.038777 | 0.038777 | 0.038777 | 0.0 | 0.35 Other | | 0.831 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 78 Dangerous builds = 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 : 932410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932410 -221.48112 -221.48112 104.91652 -107.88566 -40.11146 462.74668 -221.48112 0 932500 -221.48652 -221.48652 -3.379721 -5.2689334 -0.5521938 -4.3180357 -221.48652 0 932600 -221.48658 -221.48658 0.22383294 1.4923868 0.039001224 -0.85988922 -221.48658 0 932700 -221.48658 -221.48658 0.10148233 0.25143894 0.26426724 -0.2112592 -221.48658 0 932800 -221.48658 -221.48658 -0.035648223 0.072465485 -0.24016978 0.060759631 -221.48658 0 932900 -221.48658 -221.48658 0.0018247175 -0.043599816 -0.045319708 0.094393676 -221.48658 0 933000 -221.48658 -221.48658 -1.4769665e-05 -0.00010559078 -7.2619099e-05 0.00013390088 -221.48658 0 933100 -221.48658 -221.48658 -3.4992794e-07 -4.1680217e-06 3.4124457e-06 -2.9420784e-07 -221.48658 0 933200 -221.48658 -221.48658 -1.7662765e-08 -9.9019295e-09 -2.1574169e-08 -2.1512197e-08 -221.48658 0 933211 -221.48658 -221.48658 2.8395875e-09 7.886909e-09 1.0012545e-08 -9.3806917e-09 -221.48658 0 Loop time of 8.151 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 = -221.481120565 -221.48657998 -221.48657998 Force two-norm initial, final = 1.08051 3.90526e-11 Force max component initial, final = 1.0231 2.21438e-11 Final line search alpha, max atom move = 1 2.21438e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9792 | 6.9792 | 6.9792 | 0.0 | 85.62 Neigh | 0.35413 | 0.35413 | 0.35413 | 0.0 | 4.34 Comm | 0.27763 | 0.27763 | 0.27763 | 0.0 | 3.41 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0015533 | 0.0015533 | 0.0015533 | 0.0 | 0.02 Other | | 0.5382 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 85 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 : 933211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933211 -221.39211 -221.39211 68.20263 -140.33491 -44.223891 389.16669 -221.39211 0 933300 -221.39588 -221.39588 2.5346506 7.8653926 9.4038091 -9.6652499 -221.39588 0 933400 -221.39598 -221.39598 0.028900812 4.9608289 -2.346827 -2.5272995 -221.39598 0 933500 -221.39599 -221.39599 -0.05320377 -0.32909385 0.67370985 -0.50422731 -221.39599 0 933600 -221.39599 -221.39599 0.068546794 -0.029302716 0.15132914 0.083613955 -221.39599 0 933700 -221.39599 -221.39599 -0.092659369 -0.030000468 -0.16121814 -0.086759501 -221.39599 0 933800 -221.39599 -221.39599 -0.037889935 -0.011861089 -0.068396352 -0.033412363 -221.39599 0 933900 -221.39599 -221.39599 -0.027078253 -0.018592374 -0.036135319 -0.026507065 -221.39599 0 934000 -221.39599 -221.39599 -0.0042228976 -0.040267574 0.027816909 -0.00021802788 -221.39599 0 934100 -221.39599 -221.39599 0.00072962089 0.0011657406 0.00059901848 0.00042410354 -221.39599 0 934200 -221.39599 -221.39599 -0.00011398008 -0.00011098706 -0.00016294065 -6.8012522e-05 -221.39599 0 934300 -221.39599 -221.39599 2.396669e-08 1.016615e-08 3.7015352e-08 2.4718567e-08 -221.39599 0 934389 -221.39599 -221.39599 2.9124131e-09 2.8727557e-09 2.7763759e-09 3.0881078e-09 -221.39599 0 Loop time of 12.0669 on 1 procs for 1178 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.392105059 -221.395991718 -221.395991718 Force two-norm initial, final = 0.941308 1.49218e-11 Force max component initial, final = 0.860739 6.82936e-12 Final line search alpha, max atom move = 1 6.82936e-12 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.363 | 10.363 | 10.363 | 0.0 | 85.88 Neigh | 0.56804 | 0.56804 | 0.56804 | 0.0 | 4.71 Comm | 0.2835 | 0.2835 | 0.2835 | 0.0 | 2.35 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0023851 | 0.0023851 | 0.0023851 | 0.0 | 0.02 Other | | 0.8495 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 Neighbor list builds = 154 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 : 934389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934389 -221.31935 -221.31935 63.271169 -101.05093 -32.433585 323.29802 -221.31935 0 934400 -221.32144 -221.32144 14.533769 30.633516 -1.1430578 14.11085 -221.32144 0 934500 -221.32201 -221.32201 -0.22910125 0.85734048 -0.41818079 -1.1264635 -221.32201 0 934600 -221.32202 -221.32202 -0.40954538 -0.77819582 -1.0790078 0.62856743 -221.32202 0 934700 -221.32202 -221.32202 -0.76734038 -0.47740845 -1.4813646 -0.34324808 -221.32202 0 934800 -221.32202 -221.32202 0.067945922 0.037570108 0.1159923 0.050275361 -221.32202 0 934900 -221.32202 -221.32202 0.025297398 -0.023544137 0.076603828 0.022832504 -221.32202 0 935000 -221.32202 -221.32202 0.024276647 0.039946644 0.032127294 0.00075600214 -221.32202 0 935100 -221.32202 -221.32202 0.0021564722 0.012846233 0.013315742 -0.019692558 -221.32202 0 935200 -221.32202 -221.32202 2.1384372e-05 1.66869e-05 4.2143659e-05 5.3225581e-06 -221.32202 0 935250 -221.32202 -221.32202 2.6568828e-05 3.2718152e-05 2.9241067e-05 1.7747265e-05 -221.32202 0 Loop time of 8.77836 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.319349026 -221.322019458 -221.322019458 Force two-norm initial, final = 0.770496 1.05132e-07 Force max component initial, final = 0.715253 7.24117e-08 Final line search alpha, max atom move = 1 7.24117e-08 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7426 | 7.7426 | 7.7426 | 0.0 | 88.20 Neigh | 0.41509 | 0.41509 | 0.41509 | 0.0 | 4.73 Comm | 0.1211 | 0.1211 | 0.1211 | 0.0 | 1.38 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.022134 | 0.022134 | 0.022134 | 0.0 | 0.25 Other | | 0.4771 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 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 : 935250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935250 -221.26257 -221.26257 51.983958 -69.596765 -24.442105 249.99074 -221.26257 0 935300 -221.26407 -221.26407 -22.955796 -17.66931 -9.9113093 -41.286768 -221.26407 0 935400 -221.26415 -221.26415 -0.70731334 -0.82054582 0.31530105 -1.6166952 -221.26415 0 935500 -221.26415 -221.26415 -0.57556055 -1.2045841 0.05806046 -0.58015805 -221.26415 0 935600 -221.26415 -221.26415 -0.64019236 -1.1045796 0.18957434 -1.0055719 -221.26415 0 935700 -221.26415 -221.26415 -0.071566809 -0.12130546 -0.035785039 -0.05760993 -221.26415 0 935800 -221.26415 -221.26415 0.010336311 -0.023373261 0.085180015 -0.03079782 -221.26415 0 935900 -221.26415 -221.26415 -0.0034369926 -0.0022066026 -0.0046676239 -0.0034367515 -221.26415 0 936000 -221.26415 -221.26415 0.00050016588 0.00052715254 0.00051333008 0.000460015 -221.26415 0 936092 -221.26415 -221.26415 5.7314626e-07 -2.225804e-07 -6.2407285e-07 2.566092e-06 -221.26415 0 Loop time of 8.66547 on 1 procs for 842 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.262573649 -221.264154977 -221.264154977 Force two-norm initial, final = 0.590767 1.16239e-08 Force max component initial, final = 0.553214 5.67834e-09 Final line search alpha, max atom move = 1 5.67834e-09 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6951 | 7.6951 | 7.6951 | 0.0 | 88.80 Neigh | 0.35966 | 0.35966 | 0.35966 | 0.0 | 4.15 Comm | 0.19474 | 0.19474 | 0.19474 | 0.0 | 2.25 Output | 0.020649 | 0.020649 | 0.020649 | 0.0 | 0.24 Modify | 0.0017729 | 0.0017729 | 0.0017729 | 0.0 | 0.02 Other | | 0.3936 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 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 : 936092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936092 -221.22188 -221.22188 19.756214 -60.2922 -28.609737 148.17058 -221.22188 0 936100 -221.22249 -221.22249 46.84199 108.2055 40.920679 -8.6002131 -221.22249 0 936200 -221.2227 -221.2227 0.13938625 -0.41264641 -0.090846114 0.92165128 -221.2227 0 936300 -221.2227 -221.2227 -0.10593981 0.14575557 -0.35005187 -0.11352313 -221.2227 0 936400 -221.2227 -221.2227 -0.058381273 0.26771004 -0.51599036 0.073136495 -221.2227 0 936500 -221.2227 -221.2227 -0.047712335 -0.11703788 0.16573558 -0.19183471 -221.2227 0 936600 -221.2227 -221.2227 -0.0056923908 -0.012987008 0.01606329 -0.020153455 -221.2227 0 936700 -221.2227 -221.2227 -0.0018244745 -0.00056896007 -0.006658174 0.0017537104 -221.2227 0 936724 -221.2227 -221.2227 -0.00039548735 -0.00024837044 -0.0010854077 0.00014731614 -221.2227 0 Loop time of 6.4632 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.221879552 -221.222704706 -221.222704706 Force two-norm initial, final = 0.369844 2.55135e-06 Force max component initial, final = 0.327953 2.40269e-06 Final line search alpha, max atom move = 1 2.40269e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7661 | 5.7661 | 5.7661 | 0.0 | 89.21 Neigh | 0.21014 | 0.21014 | 0.21014 | 0.0 | 3.25 Comm | 0.13678 | 0.13678 | 0.13678 | 0.0 | 2.12 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.02 Other | | 0.3486 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 936724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936724 -221.1984 -221.1984 -13.796234 -49.399537 -34.351869 42.362706 -221.1984 0 936800 -221.19856 -221.19856 -0.56068356 -0.10585389 -0.32632417 -1.2498726 -221.19856 0 936900 -221.19856 -221.19856 0.27570347 0.34877977 0.6747244 -0.19639377 -221.19856 0 937000 -221.19856 -221.19856 0.04624341 0.28243831 0.21514391 -0.35885199 -221.19856 0 937100 -221.19856 -221.19856 -0.22732352 -0.37479301 -0.088652808 -0.21852475 -221.19856 0 937200 -221.19856 -221.19856 -0.018584682 -0.029056354 -0.01488318 -0.011814511 -221.19856 0 937300 -221.19856 -221.19856 -0.01416871 0.02254671 -0.013077286 -0.051975555 -221.19856 0 937400 -221.19856 -221.19856 -0.0059229484 -0.0093068313 -0.0030693149 -0.0053926989 -221.19856 0 937500 -221.19856 -221.19856 5.2768411e-05 -6.2459161e-05 0.00018375415 3.7010241e-05 -221.19856 0 937572 -221.19856 -221.19856 6.9932123e-08 2.4253176e-07 -1.2412429e-07 9.1388904e-08 -221.19856 0 Loop time of 8.40419 on 1 procs for 848 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.198395049 -221.198564641 -221.198564641 Force two-norm initial, final = 0.169307 6.36948e-10 Force max component initial, final = 0.109356 5.36908e-10 Final line search alpha, max atom move = 1 5.36908e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5854 | 7.5854 | 7.5854 | 0.0 | 90.26 Neigh | 0.069523 | 0.069523 | 0.069523 | 0.0 | 0.83 Comm | 0.19895 | 0.19895 | 0.19895 | 0.0 | 2.37 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.042437 | 0.042437 | 0.042437 | 0.0 | 0.50 Other | | 0.5076 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 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 : 937572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937572 -221.19238 -221.19238 -6.7138994 -11.079756 -14.122588 5.0606449 -221.19238 0 937600 -221.1924 -221.1924 1.7927005 2.9097548 6.1695772 -3.7012306 -221.1924 0 937700 -221.1924 -221.1924 0.45356347 0.59158557 -0.27895142 1.0480563 -221.1924 0 937800 -221.19241 -221.19241 -0.088658388 -0.34979157 0.15011102 -0.066294612 -221.19241 0 937900 -221.19241 -221.19241 0.041599317 0.11017117 0.0078199565 0.0068068239 -221.19241 0 938000 -221.19241 -221.19241 -0.00023574941 0.0012056558 0.0018305097 -0.0037434136 -221.19241 0 938100 -221.19241 -221.19241 -1.2586101e-06 -1.4696969e-06 4.9096442e-07 -2.7970978e-06 -221.19241 0 938200 -221.19241 -221.19241 -6.4646078e-07 -4.6659711e-07 -7.9641883e-07 -6.7636638e-07 -221.19241 0 938300 -221.19241 -221.19241 6.8732968e-10 3.6208122e-09 -8.5334075e-09 6.9745843e-09 -221.19241 0 938400 -221.19241 -221.19241 8.1766092e-09 -4.9576151e-09 2.4783092e-08 4.7043511e-09 -221.19241 0 938422 -221.19241 -221.19241 5.5807732e-09 1.4648818e-09 6.8460792e-09 8.4313587e-09 -221.19241 0 Loop time of 8.46059 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 = -221.192379212 -221.1924069 -221.1924069 Force two-norm initial, final = 0.043478 2.79922e-11 Force max component initial, final = 0.0312627 1.86639e-11 Final line search alpha, max atom move = 1 1.86639e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6105 | 7.6105 | 7.6105 | 0.0 | 89.95 Neigh | 0.11571 | 0.11571 | 0.11571 | 0.0 | 1.37 Comm | 0.11399 | 0.11399 | 0.11399 | 0.0 | 1.35 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.022027 | 0.022027 | 0.022027 | 0.0 | 0.26 Other | | 0.598 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 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 : 938422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938422 -221.20517 -221.20517 12.905424 46.049783 3.9137755 -11.247288 -221.20517 0 938500 -221.20521 -221.20521 0.070118897 0.43292109 -0.78560876 0.56304436 -221.20521 0 938600 -221.20521 -221.20521 0.10672482 0.062287114 -0.42505998 0.68294732 -221.20521 0 938700 -221.20521 -221.20521 0.001875567 -0.0027701116 0.0018732193 0.0065235932 -221.20521 0 938755 -221.20521 -221.20521 -0.0017607171 0.0038438952 -0.0076459606 -0.0014800859 -221.20521 0 Loop time of 3.35723 on 1 procs for 333 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.205166979 -221.205211786 -221.205211786 Force two-norm initial, final = 0.10792 2.29403e-05 Force max component initial, final = 0.101938 1.69261e-05 Final line search alpha, max atom move = 1 1.69261e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0304 | 3.0304 | 3.0304 | 0.0 | 90.26 Neigh | 0.065767 | 0.065767 | 0.065767 | 0.0 | 1.96 Comm | 0.045695 | 0.045695 | 0.045695 | 0.0 | 1.36 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.02 Other | | 0.2145 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 14 Dangerous builds = 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 : 938755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938755 -221.23562 -221.23562 -20.691682 49.379671 4.0408299 -115.49555 -221.23562 0 938800 -221.236 -221.236 -1.1655502 -2.6091329 -0.38233573 -0.50518204 -221.236 0 938900 -221.23602 -221.23602 -1.5634804 -1.4051 -0.98677004 -2.2985711 -221.23602 0 939000 -221.23602 -221.23602 -0.069027415 -0.090070686 -0.11069505 -0.006316507 -221.23602 0 939082 -221.23602 -221.23602 0.0013268836 -0.01202985 0.024952622 -0.0089421209 -221.23602 0 Loop time of 3.50784 on 1 procs for 327 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.235622171 -221.23601943 -221.23601943 Force two-norm initial, final = 0.285099 6.45644e-05 Force max component initial, final = 0.255671 5.52344e-05 Final line search alpha, max atom move = 1 5.52344e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8563 | 2.8563 | 2.8563 | 0.0 | 81.43 Neigh | 0.33413 | 0.33413 | 0.33413 | 0.0 | 9.53 Comm | 0.077211 | 0.077211 | 0.077211 | 0.0 | 2.20 Output | 0.020455 | 0.020455 | 0.020455 | 0.0 | 0.58 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.02 Other | | 0.2191 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 939082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939082 -221.28221 -221.28221 -51.803439 52.566717 5.0485347 -213.02557 -221.28221 0 939100 -221.28315 -221.28315 1.7577896 0.67669403 2.4100186 2.1866563 -221.28315 0 939200 -221.28331 -221.28331 3.4029545 7.0998669 4.7845565 -1.67556 -221.28331 0 939300 -221.28331 -221.28331 0.45862089 -0.49260107 1.3220114 0.54645237 -221.28331 0 939400 -221.28331 -221.28331 -0.045228485 0.050394807 -0.10104612 -0.085034144 -221.28331 0 939500 -221.28331 -221.28331 3.5127554e-05 0.00018437511 -0.00069318209 0.00061418964 -221.28331 0 939600 -221.28331 -221.28331 -3.1869499e-05 -2.351073e-05 3.9653592e-05 -0.00011175136 -221.28331 0 939700 -221.28331 -221.28331 1.5886313e-08 -8.67802e-08 -5.1418797e-08 1.8585794e-07 -221.28331 0 939786 -221.28331 -221.28331 -7.015579e-10 1.0013907e-08 4.2720768e-09 -1.6390657e-08 -221.28331 0 Loop time of 7.22504 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.282214495 -221.283312351 -221.283312351 Force two-norm initial, final = 0.496077 4.38351e-11 Force max component initial, final = 0.471533 3.62816e-11 Final line search alpha, max atom move = 1 3.62816e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2722 | 6.2722 | 6.2722 | 0.0 | 86.81 Neigh | 0.25832 | 0.25832 | 0.25832 | 0.0 | 3.58 Comm | 0.1644 | 0.1644 | 0.1644 | 0.0 | 2.28 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.021909 | 0.021909 | 0.021909 | 0.0 | 0.30 Other | | 0.5079 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 939786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939786 -221.34479 -221.34479 -68.380204 70.244469 8.4496036 -283.83468 -221.34479 0 939800 -221.3464 -221.3464 -4.9396199 -5.4586111 13.186966 -22.547214 -221.3464 0 939900 -221.34676 -221.34676 2.541441 3.0746729 3.031687 1.5179632 -221.34676 0 940000 -221.34678 -221.34678 0.094777968 0.10152887 0.1381903 0.044614727 -221.34678 0 940100 -221.34678 -221.34678 0.11276924 0.10923459 0.052114162 0.17695896 -221.34678 0 940200 -221.34678 -221.34678 0.036249637 0.15502656 -0.12345831 0.077180655 -221.34678 0 940300 -221.34678 -221.34678 -0.00070075923 -0.0070095419 1.8203859e-05 0.0048890603 -221.34678 0 940400 -221.34678 -221.34678 -4.1391569e-06 1.34049e-05 3.741218e-06 -2.9563589e-05 -221.34678 0 940500 -221.34678 -221.34678 4.285011e-07 -1.950666e-06 4.1374648e-06 -9.0129553e-07 -221.34678 0 940530 -221.34678 -221.34678 4.0638686e-06 7.8601723e-06 -1.6140863e-06 5.94552e-06 -221.34678 0 Loop time of 7.72106 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 = -221.344788238 -221.346781806 -221.346781806 Force two-norm initial, final = 0.661355 2.34451e-08 Force max component initial, final = 0.628156 1.73898e-08 Final line search alpha, max atom move = 1 1.73898e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5874 | 6.5874 | 6.5874 | 0.0 | 85.32 Neigh | 0.26848 | 0.26848 | 0.26848 | 0.0 | 3.48 Comm | 0.27291 | 0.27291 | 0.27291 | 0.0 | 3.53 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.022042 | 0.022042 | 0.022042 | 0.0 | 0.29 Other | | 0.57 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940530 -221.42345 -221.42345 -64.071816 124.82217 23.645139 -340.68276 -221.42345 0 940600 -221.42632 -221.42632 -7.3539173 -2.7512408 -9.1630772 -10.147434 -221.42632 0 940700 -221.42639 -221.42639 -0.32484545 -0.59539476 0.58805871 -0.96720031 -221.42639 0 940800 -221.42639 -221.42639 -0.72612593 -0.79419007 -0.38061177 -1.0035759 -221.42639 0 940900 -221.42639 -221.42639 -0.011828741 -0.027656904 -0.028970028 0.021140709 -221.42639 0 941000 -221.42639 -221.42639 0.036805493 0.054673749 -0.15076865 0.20651138 -221.42639 0 941100 -221.42639 -221.42639 0.0077409393 0.037410938 -0.00067956787 -0.013508552 -221.42639 0 941200 -221.42639 -221.42639 -0.0034492176 0.0010738378 -0.010062433 -0.0013590579 -221.42639 0 941291 -221.42639 -221.42639 -5.2515643e-06 -7.9846754e-05 -7.9595837e-05 0.0001436879 -221.42639 0 Loop time of 8.00184 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 = -221.42344514 -221.426394912 -221.426394912 Force two-norm initial, final = 0.821014 7.29397e-07 Force max component initial, final = 0.753786 3.17947e-07 Final line search alpha, max atom move = 1 3.17947e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8735 | 6.8735 | 6.8735 | 0.0 | 85.90 Neigh | 0.40545 | 0.40545 | 0.40545 | 0.0 | 5.07 Comm | 0.17316 | 0.17316 | 0.17316 | 0.0 | 2.16 Output | 0.020551 | 0.020551 | 0.020551 | 0.0 | 0.26 Modify | 0.001651 | 0.001651 | 0.001651 | 0.0 | 0.02 Other | | 0.5275 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 121 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941291 -221.51805 -221.51805 -86.795651 119.12939 24.235831 -403.75217 -221.51805 0 941300 -221.521 -221.521 13.487274 -141.61544 102.91218 79.165086 -221.521 0 941400 -221.52227 -221.52227 -1.694151 4.4276728 -5.5567983 -3.9533276 -221.52227 0 941500 -221.5223 -221.5223 0.26206495 0.4161619 0.60396737 -0.2339344 -221.5223 0 941600 -221.5223 -221.5223 0.10653347 0.29885224 0.032469601 -0.011721419 -221.5223 0 941700 -221.5223 -221.5223 -0.080279185 -0.27135131 0.11559972 -0.085085969 -221.5223 0 941800 -221.5223 -221.5223 -0.0026430345 -0.0015728374 0.01066886 -0.017025126 -221.5223 0 941900 -221.5223 -221.5223 -0.00095556913 -0.0073414746 0.0024304614 0.0020443058 -221.5223 0 942000 -221.5223 -221.5223 -0.00039663321 -0.0075089085 0.0073416499 -0.0010226411 -221.5223 0 942063 -221.5223 -221.5223 2.5723913e-05 -5.9728614e-05 0.00010236472 3.4535632e-05 -221.5223 0 Loop time of 8.12189 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.518046727 -221.522297058 -221.522297058 Force two-norm initial, final = 0.953181 9.89636e-07 Force max component initial, final = 0.893099 2.26376e-07 Final line search alpha, max atom move = 1 2.26376e-07 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8317 | 6.8317 | 6.8317 | 0.0 | 84.11 Neigh | 0.45723 | 0.45723 | 0.45723 | 0.0 | 5.63 Comm | 0.19382 | 0.19382 | 0.19382 | 0.0 | 2.39 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 0.02 Other | | 0.6373 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 132 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 : 942063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942063 -221.62609 -221.62609 -112.56742 97.957681 24.114371 -459.77432 -221.62609 0 942100 -221.63142 -221.63142 -0.037628634 -4.3389898 4.3104109 -0.084306994 -221.63142 0 942200 -221.63173 -221.63173 0.54220062 3.5968406 -1.2802585 -0.6899802 -221.63173 0 942300 -221.63173 -221.63173 0.27082029 -0.22115738 0.17033795 0.86328031 -221.63173 0 942400 -221.63173 -221.63173 0.62429389 1.6022066 0.14601952 0.12465549 -221.63173 0 942500 -221.63173 -221.63173 0.0099099857 0.023148791 -0.054266903 0.060848069 -221.63173 0 942600 -221.63173 -221.63173 0.0013613541 -0.010991301 0.016428085 -0.0013527217 -221.63173 0 942700 -221.63173 -221.63173 0.0093158396 0.012142048 0.011379697 0.004425774 -221.63173 0 942800 -221.63173 -221.63173 -0.00015047753 0.00086671794 -0.0011610945 -0.00015705603 -221.63173 0 942900 -221.63173 -221.63173 -1.8661166e-06 1.2389767e-05 8.3077727e-06 -2.629589e-05 -221.63173 0 942989 -221.63173 -221.63173 6.3919884e-07 3.5609221e-07 8.241393e-07 7.3736501e-07 -221.63173 0 Loop time of 9.44461 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.626092225 -221.631732287 -221.631732287 Force two-norm initial, final = 1.06517 2.632e-09 Force max component initial, final = 1.0167 1.82186e-09 Final line search alpha, max atom move = 1 1.82186e-09 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.156 | 8.156 | 8.156 | 0.0 | 86.36 Neigh | 0.34823 | 0.34823 | 0.34823 | 0.0 | 3.69 Comm | 0.23811 | 0.23811 | 0.23811 | 0.0 | 2.52 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.022274 | 0.022274 | 0.022274 | 0.0 | 0.24 Other | | 0.6796 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 942989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942989 -221.74547 -221.74547 -121.78325 98.556433 33.844298 -497.7505 -221.74547 0 943000 -221.75091 -221.75091 -32.21442 4.1608219 -43.653342 -57.150742 -221.75091 0 943100 -221.75222 -221.75222 -0.44163564 -1.4375161 -2.7399547 2.8525639 -221.75222 0 943200 -221.75227 -221.75227 0.05091465 0.098217585 0.062870856 -0.0083444904 -221.75227 0 943300 -221.75227 -221.75227 0.024318099 0.046841706 0.00016200576 0.025950584 -221.75227 0 943400 -221.75227 -221.75227 0.0029816344 0.0014305066 0.0041513871 0.0033630097 -221.75227 0 943500 -221.75227 -221.75227 0.00013297702 0.00011301159 0.00089450658 -0.00060858711 -221.75227 0 943512 -221.75227 -221.75227 0.0025621527 0.0044348792 0.0012949297 0.0019566491 -221.75227 0 Loop time of 5.58906 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.745473651 -221.752268653 -221.752268653 Force two-norm initial, final = 1.15112 1.11123e-05 Force max component initial, final = 1.10026 9.79746e-06 Final line search alpha, max atom move = 1 9.79746e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6737 | 4.6737 | 4.6737 | 0.0 | 83.62 Neigh | 0.41927 | 0.41927 | 0.41927 | 0.0 | 7.50 Comm | 0.22046 | 0.22046 | 0.22046 | 0.0 | 3.94 Output | 0.020518 | 0.020518 | 0.020518 | 0.0 | 0.37 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.02 Other | | 0.254 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943512 -221.87283 -221.87283 -127.3147 91.601694 46.279151 -519.82496 -221.87283 0 943600 -221.88035 -221.88035 -1.0379534 0.76378108 1.7201167 -5.5977581 -221.88035 0 943700 -221.88046 -221.88046 4.1795417 -0.64120843 7.1531062 6.0267273 -221.88046 0 943800 -221.88046 -221.88046 -0.018005036 -0.056705967 -0.13883168 0.14152254 -221.88046 0 943900 -221.88046 -221.88046 -0.33341247 -0.27743668 -0.53244328 -0.19035746 -221.88046 0 944000 -221.88046 -221.88046 -0.035859369 -0.031132653 -0.0076334026 -0.068812053 -221.88046 0 944100 -221.88046 -221.88046 -0.0020490517 0.0019836023 -0.006503582 -0.0016271754 -221.88046 0 944151 -221.88046 -221.88046 0.0001154831 0.00015698 0.00035851368 -0.00016904437 -221.88046 0 Loop time of 6.79461 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.87282899 -221.880458931 -221.880458931 Force two-norm initial, final = 1.19981 1.44376e-06 Force max component initial, final = 1.1486 7.9188e-07 Final line search alpha, max atom move = 1 7.9188e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6117 | 5.6117 | 5.6117 | 0.0 | 82.59 Neigh | 0.41137 | 0.41137 | 0.41137 | 0.0 | 6.05 Comm | 0.16062 | 0.16062 | 0.16062 | 0.0 | 2.36 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.017606 | 0.017606 | 0.017606 | 0.0 | 0.26 Other | | 0.5931 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 138 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944151 -222.00347 -222.00347 -128.03361 75.780902 61.868842 -521.75058 -222.00347 0 944200 -222.01091 -222.01091 -6.6723895 -10.98551 2.2359087 -11.267567 -222.01091 0 944300 -222.01135 -222.01135 -1.6909976 1.4459261 -15.074682 8.5557633 -222.01135 0 944400 -222.01139 -222.01139 1.001068 -0.77041163 -1.6463221 5.4199378 -222.01139 0 944500 -222.01139 -222.01139 0.26812398 -0.89991972 1.0729564 0.63133531 -222.01139 0 944600 -222.01139 -222.01139 -0.55675143 -0.71488944 -0.16256365 -0.7928012 -222.01139 0 944700 -222.01139 -222.01139 -0.10067816 -0.20683237 -0.17282854 0.077626432 -222.01139 0 944800 -222.01139 -222.01139 0.15849298 0.28553604 0.29682714 -0.10688424 -222.01139 0 944900 -222.01139 -222.01139 0.019168023 -0.10851666 0.11810894 0.047911791 -222.01139 0 945000 -222.01139 -222.01139 0.031610111 0.04361353 0.0046445319 0.046572272 -222.01139 0 945100 -222.01139 -222.01139 0.0059524778 -0.007640981 0.021193454 0.0043049601 -222.01139 0 945119 -222.01139 -222.01139 -0.0029228938 0.0011534012 -0.0053950116 -0.004527071 -222.01139 0 Loop time of 10.3953 on 1 procs for 968 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.003469591 -222.011390916 -222.011390916 Force two-norm initial, final = 1.20253 3.06187e-05 Force max component initial, final = 1.15238 1.19113e-05 Final line search alpha, max atom move = 1 1.19113e-05 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6303 | 8.6303 | 8.6303 | 0.0 | 83.02 Neigh | 0.8026 | 0.8026 | 0.8026 | 0.0 | 7.72 Comm | 0.3479 | 0.3479 | 0.3479 | 0.0 | 3.35 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.0019338 | 0.0019338 | 0.0019338 | 0.0 | 0.02 Other | | 0.6122 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 230 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945119 -222.13111 -222.13111 -122.7587 50.30626 80.826878 -499.40923 -222.13111 0 945200 -222.13815 -222.13815 -12.083509 -39.691314 -25.769775 29.210562 -222.13815 0 945300 -222.13855 -222.13855 -5.4648998 -0.12394167 -7.9719538 -8.298804 -222.13855 0 945400 -222.13859 -222.13859 -0.057144355 -0.26076076 0.27963542 -0.19030773 -222.13859 0 945500 -222.13859 -222.13859 -0.0534982 -0.26509921 -0.25524321 0.35984782 -222.13859 0 945600 -222.13859 -222.13859 -0.097923292 -0.022623944 -0.0079401794 -0.26320575 -222.13859 0 945700 -222.13859 -222.13859 -0.015117167 -0.017084428 -0.035857901 0.0075908287 -222.13859 0 945768 -222.13859 -222.13859 -0.0096426239 0.0023912736 -0.025251882 -0.0060672632 -222.13859 0 Loop time of 7.475 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.13110857 -222.13858804 -222.13858804 Force two-norm initial, final = 1.15213 5.82213e-05 Force max component initial, final = 1.1026 5.57293e-05 Final line search alpha, max atom move = 1 5.57293e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.743 | 5.743 | 5.743 | 0.0 | 76.83 Neigh | 1.0124 | 1.0124 | 1.0124 | 0.0 | 13.54 Comm | 0.176 | 0.176 | 0.176 | 0.0 | 2.35 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.02 Other | | 0.5421 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 273 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945768 -222.24806 -222.24806 -124.31159 -3.1706905 101.04489 -470.80897 -222.24806 0 945800 -222.25404 -222.25404 -21.34927 2.0303437 -12.596057 -53.482096 -222.25404 0 945900 -222.25474 -222.25474 -0.97569893 -0.43433813 0.10791864 -2.6006773 -222.25474 0 946000 -222.25478 -222.25478 -0.4028308 0.024684263 -1.0570141 -0.17616257 -222.25478 0 946100 -222.25478 -222.25478 0.041348697 0.22243737 0.058463511 -0.15685479 -222.25478 0 946200 -222.25478 -222.25478 -0.037597898 -0.060584169 -0.055275255 0.0030657319 -222.25478 0 946300 -222.25478 -222.25478 -0.048906447 -0.0095686997 -0.02229602 -0.11485462 -222.25478 0 946400 -222.25478 -222.25478 -0.00095676759 -0.0014444984 -0.0014372938 1.1489454e-05 -222.25478 0 946500 -222.25478 -222.25478 8.4345516e-07 -4.4831516e-06 1.7833616e-07 6.835181e-06 -222.25478 0 946600 -222.25478 -222.25478 -2.3383147e-09 -1.3783042e-08 1.0157115e-08 -3.389017e-09 -222.25478 0 946616 -222.25478 -222.25478 -1.7010588e-08 -3.0332648e-08 6.978196e-08 -9.0481077e-08 -222.25478 0 Loop time of 8.86157 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.248061659 -222.254782203 -222.254782203 Force two-norm initial, final = 1.08968 2.64657e-10 Force max component initial, final = 1.03908 1.9973e-10 Final line search alpha, max atom move = 1 1.9973e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6204 | 7.6204 | 7.6204 | 0.0 | 85.99 Neigh | 0.46109 | 0.46109 | 0.46109 | 0.0 | 5.20 Comm | 0.15992 | 0.15992 | 0.15992 | 0.0 | 1.80 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0017424 | 0.0017424 | 0.0017424 | 0.0 | 0.02 Other | | 0.6181 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 132 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 : 946616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946616 -222.34959 -222.34959 -108.73425 -48.628879 123.32165 -400.89551 -222.34959 0 946700 -222.35435 -222.35435 -27.37218 -92.373923 -4.1175658 14.374947 -222.35435 0 946800 -222.35454 -222.35454 1.9990971 3.6451946 3.3837562 -1.0316596 -222.35454 0 946900 -222.35455 -222.35455 0.25041413 1.5208336 0.13985668 -0.90944787 -222.35455 0 947000 -222.35455 -222.35455 0.10916275 0.0062019038 0.11559428 0.20569207 -222.35455 0 947100 -222.35455 -222.35455 0.0057148653 -0.00076144362 -0.015706958 0.033612997 -222.35455 0 947200 -222.35455 -222.35455 -0.0095787126 0.0022306636 -0.047166127 0.016199326 -222.35455 0 947300 -222.35455 -222.35455 -0.0018123294 -0.0049936788 0.0013865562 -0.0018298655 -222.35455 0 947312 -222.35455 -222.35455 -0.001060199 -0.0019101818 -0.00073893545 -0.00053147968 -222.35455 0 Loop time of 7.57814 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.349589592 -222.354554875 -222.354554875 Force two-norm initial, final = 0.953967 5.24337e-06 Force max component initial, final = 0.884446 4.2129e-06 Final line search alpha, max atom move = 1 4.2129e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.071 | 6.071 | 6.071 | 0.0 | 80.11 Neigh | 0.84004 | 0.84004 | 0.84004 | 0.0 | 11.09 Comm | 0.16887 | 0.16887 | 0.16887 | 0.0 | 2.23 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.02 Other | | 0.4965 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 179 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 : 947312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947312 -222.43001 -222.43001 -89.659673 -123.45488 148.81155 -294.33569 -222.43001 0 947400 -222.43272 -222.43272 -8.5905802 -7.3362656 10.738528 -29.174003 -222.43272 0 947500 -222.4328 -222.4328 4.7109122 4.3859617 6.7928917 2.9538831 -222.4328 0 947600 -222.4328 -222.4328 0.37522424 -0.91982166 -0.60227429 2.6477687 -222.4328 0 947700 -222.4328 -222.4328 0.10345017 0.10723316 0.0809353 0.12218205 -222.4328 0 947800 -222.4328 -222.4328 -0.016649056 0.096492344 -0.035139383 -0.11130013 -222.4328 0 947900 -222.4328 -222.4328 0.0054163023 0.027012077 -0.028291311 0.017528141 -222.4328 0 948000 -222.4328 -222.4328 -8.4398304e-05 0.0007430473 0.0010435088 -0.0020397511 -222.4328 0 948100 -222.4328 -222.4328 9.8829779e-06 9.1475796e-06 9.0620864e-06 1.1439268e-05 -222.4328 0 948200 -222.4328 -222.4328 2.7524451e-09 7.6177248e-10 4.1691251e-09 3.3264378e-09 -222.4328 0 948285 -222.4328 -222.4328 1.266279e-09 1.1290572e-09 4.8494327e-09 -2.1796531e-09 -222.4328 0 Loop time of 10.1098 on 1 procs for 973 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.430007121 -222.432801721 -222.432801721 Force two-norm initial, final = 0.792655 1.28704e-11 Force max component initial, final = 0.649149 1.06901e-11 Final line search alpha, max atom move = 1 1.06901e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6444 | 8.6444 | 8.6444 | 0.0 | 85.51 Neigh | 0.46765 | 0.46765 | 0.46765 | 0.0 | 4.63 Comm | 0.27862 | 0.27862 | 0.27862 | 0.0 | 2.76 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0020843 | 0.0020843 | 0.0020843 | 0.0 | 0.02 Other | | 0.7167 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 123 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 : 948285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948285 -222.48024 -222.48024 -47.551395 -135.78396 171.4298 -178.30002 -222.48024 0 948300 -222.48118 -222.48118 23.21566 -1.1151219 52.902453 17.859649 -222.48118 0 948400 -222.48132 -222.48132 -5.5134398 2.9312321 -15.648517 -3.8230346 -222.48132 0 948500 -222.48135 -222.48135 2.9510613 4.0009375 3.74651 1.1057363 -222.48135 0 948600 -222.48135 -222.48135 -0.53931 0.57202445 -0.71072583 -1.4792286 -222.48135 0 948700 -222.48136 -222.48136 -0.040865575 -0.073752931 -0.030034188 -0.018809607 -222.48136 0 948800 -222.48136 -222.48136 -0.01238371 -0.01228596 -0.0022979792 -0.02256719 -222.48136 0 948900 -222.48136 -222.48136 0.0024177504 0.0047637537 0.0018601389 0.00062935874 -222.48136 0 948913 -222.48136 -222.48136 0.0017187976 -0.0026856553 0.00030080731 0.0075412408 -222.48136 0 Loop time of 6.88748 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.480239786 -222.481356048 -222.481356048 Force two-norm initial, final = 0.629766 1.77717e-05 Force max component initial, final = 0.393147 1.66299e-05 Final line search alpha, max atom move = 1 1.66299e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6121 | 5.6121 | 5.6121 | 0.0 | 81.48 Neigh | 0.61131 | 0.61131 | 0.61131 | 0.0 | 8.88 Comm | 0.20342 | 0.20342 | 0.20342 | 0.0 | 2.95 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 0.02 Other | | 0.459 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 170 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 : 948913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948913 -222.49938 -222.49938 -18.010371 -172.46591 185.50881 -67.074016 -222.49938 0 949000 -222.49967 -222.49967 0.26826701 -0.1879562 0.87515279 0.11760443 -222.49967 0 949100 -222.49967 -222.49967 0.0083723336 -0.055305271 0.16185504 -0.081432768 -222.49967 0 949200 -222.49968 -222.49968 -0.11170815 -0.13775491 -0.24794345 0.05057391 -222.49968 0 949300 -222.49968 -222.49968 0.023711615 0.02920586 0.022895903 0.019033081 -222.49968 0 949400 -222.49968 -222.49968 0.0002999744 0.00050310558 0.00030017209 9.6645533e-05 -222.49968 0 949500 -222.49968 -222.49968 2.096023e-05 0.00031491376 -1.1049131e-05 -0.00024098394 -222.49968 0 949600 -222.49968 -222.49968 3.7353967e-06 3.3945436e-06 9.9293466e-06 -2.1177e-06 -222.49968 0 949700 -222.49968 -222.49968 -3.2955215e-09 2.0749511e-09 -4.7887582e-09 -7.1727575e-09 -222.49968 0 949800 -222.49968 -222.49968 1.9253558e-09 1.2216639e-09 -6.0909015e-10 5.1634936e-09 -222.49968 0 949803 -222.49968 -222.49968 4.5631326e-09 -5.940317e-10 2.3367352e-09 1.1946694e-08 -222.49968 0 Loop time of 8.90185 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.499378383 -222.499675167 -222.499675167 Force two-norm initial, final = 0.579063 2.81687e-11 Force max component initial, final = 0.408995 2.63401e-11 Final line search alpha, max atom move = 1 2.63401e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8185 | 7.8185 | 7.8185 | 0.0 | 87.83 Neigh | 0.11543 | 0.11543 | 0.11543 | 0.0 | 1.30 Comm | 0.20558 | 0.20558 | 0.20558 | 0.0 | 2.31 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.042562 | 0.042562 | 0.042562 | 0.0 | 0.48 Other | | 0.7195 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 949803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949803 -222.49146 -222.49146 8.2958629 -195.92531 190.54507 30.267835 -222.49146 0 949900 -222.49165 -222.49165 -0.32652877 -0.3664774 -0.23691056 -0.37619835 -222.49165 0 950000 -222.49165 -222.49165 -0.0086341541 0.0051447513 0.0080633258 -0.03911054 -222.49165 0 950100 -222.49165 -222.49165 0.00070170147 0.0054216991 -0.0063626283 0.0030460336 -222.49165 0 950200 -222.49165 -222.49165 -8.8811226e-06 -2.7801754e-05 6.7664197e-06 -5.608034e-06 -222.49165 0 950217 -222.49165 -222.49165 0.0009419555 0.00067139628 0.0013794627 0.00077500749 -222.49165 0 Loop time of 4.14499 on 1 procs for 414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.491459249 -222.491653823 -222.491653823 Force two-norm initial, final = 0.606585 3.80605e-06 Force max component initial, final = 0.431942 3.04022e-06 Final line search alpha, max atom move = 1 3.04022e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8207 | 3.8207 | 3.8207 | 0.0 | 92.18 Neigh | 0.082135 | 0.082135 | 0.082135 | 0.0 | 1.98 Comm | 0.036678 | 0.036678 | 0.036678 | 0.0 | 0.88 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.02 Other | | 0.2044 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 950217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950217 -222.46348 -222.46348 28.488342 -203.95033 185.75268 103.66268 -222.46348 0 950300 -222.46395 -222.46395 -0.38595424 -0.63692505 -2.3668395 1.8459019 -222.46395 0 950400 -222.46395 -222.46395 0.031583938 -1.0637665 1.224101 -0.06558267 -222.46395 0 950500 -222.46395 -222.46395 0.41098158 0.92948881 0.16815234 0.13530358 -222.46395 0 950600 -222.46395 -222.46395 0.066985515 -0.40672397 0.81416266 -0.20648214 -222.46395 0 950700 -222.46395 -222.46395 0.0057909082 -0.060998219 0.076485342 0.0018856022 -222.46395 0 950800 -222.46395 -222.46395 0.0031413658 0.04149551 0.023228252 -0.055299664 -222.46395 0 950900 -222.46395 -222.46395 0.0082190415 0.012952887 0.0030260587 0.0086781788 -222.46395 0 950915 -222.46395 -222.46395 -0.0005442268 -0.0011057971 0.00040360988 -0.00093049317 -222.46395 0 Loop time of 7.06035 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.463475278 -222.463951894 -222.463951894 Force two-norm initial, final = 0.652189 6.48674e-06 Force max component initial, final = 0.449643 2.43897e-06 Final line search alpha, max atom move = 1 2.43897e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2042 | 6.2042 | 6.2042 | 0.0 | 87.87 Neigh | 0.14016 | 0.14016 | 0.14016 | 0.0 | 1.99 Comm | 0.21936 | 0.21936 | 0.21936 | 0.0 | 3.11 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0015285 | 0.0015285 | 0.0015285 | 0.0 | 0.02 Other | | 0.4949 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950915 -222.42353 -222.42353 41.158485 -197.03506 171.98165 148.52887 -222.42353 0 951000 -222.4243 -222.4243 -3.7390822 -7.7268902 -7.519747 4.0293905 -222.4243 0 951100 -222.42431 -222.42431 0.38212514 -0.57699771 0.59740491 1.1259682 -222.42431 0 951200 -222.42431 -222.42431 -0.42412242 -0.12721245 0.18066578 -1.3258206 -222.42431 0 951300 -222.42431 -222.42431 0.033315775 -0.18869099 -0.12194732 0.41058563 -222.42431 0 951400 -222.42431 -222.42431 0.0039384669 0.0033331514 0.0310973 -0.02261505 -222.42431 0 951500 -222.42431 -222.42431 0.0012887519 -0.0022961619 0.0020119369 0.0041504807 -222.42431 0 951600 -222.42431 -222.42431 0.0013849134 0.0023290173 0.0010003818 0.00082534098 -222.42431 0 951601 -222.42431 -222.42431 -0.0026165515 -0.0028633973 -0.0019713245 -0.0030149329 -222.42431 0 Loop time of 7.11594 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 = -222.423529595 -222.424308067 -222.424308067 Force two-norm initial, final = 0.66797 1.25338e-05 Force max component initial, final = 0.434426 6.64688e-06 Final line search alpha, max atom move = 1 6.64688e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2077 | 6.2077 | 6.2077 | 0.0 | 87.24 Neigh | 0.35459 | 0.35459 | 0.35459 | 0.0 | 4.98 Comm | 0.070751 | 0.070751 | 0.070751 | 0.0 | 0.99 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.0014284 | 0.0014284 | 0.0014284 | 0.0 | 0.02 Other | | 0.4812 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 951601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951601 -222.37923 -222.37923 53.214379 -168.02724 159.70073 167.96965 -222.37923 0 951700 -222.38013 -222.38013 1.3449485 6.5927445 5.7938701 -8.3517689 -222.38013 0 951800 -222.38014 -222.38014 0.34483645 -0.042099774 0.61973005 0.45687907 -222.38014 0 951900 -222.38014 -222.38014 -0.15911389 -0.050550416 -0.3443238 -0.082467459 -222.38014 0 952000 -222.38014 -222.38014 -0.0066797591 -0.010432997 -0.0003465887 -0.0092596913 -222.38014 0 952100 -222.38014 -222.38014 0.0022459349 0.00079954167 -0.0023982824 0.0083365454 -222.38014 0 952200 -222.38014 -222.38014 -9.4487738e-06 1.3245517e-06 -6.4417638e-05 3.4746764e-05 -222.38014 0 952300 -222.38014 -222.38014 -1.9515681e-06 -1.9576573e-06 -1.663338e-06 -2.2337091e-06 -222.38014 0 952400 -222.38014 -222.38014 -2.4935099e-08 -1.6108841e-08 -1.4130795e-08 -4.456566e-08 -222.38014 0 952456 -222.38014 -222.38014 4.1586008e-09 3.6415419e-09 2.6804416e-09 6.1538189e-09 -222.38014 0 Loop time of 8.74717 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 = -222.379230274 -222.380143752 -222.380143752 Force two-norm initial, final = 0.63763 1.84554e-11 Force max component initial, final = 0.370505 1.35685e-11 Final line search alpha, max atom move = 1 1.35685e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7815 | 7.7815 | 7.7815 | 0.0 | 88.96 Neigh | 0.31219 | 0.31219 | 0.31219 | 0.0 | 3.57 Comm | 0.092946 | 0.092946 | 0.092946 | 0.0 | 1.06 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0017817 | 0.0017817 | 0.0017817 | 0.0 | 0.02 Other | | 0.5584 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952456 -222.33826 -222.33826 84.452055 -103.98781 155.05103 202.29295 -222.33826 0 952500 -222.33923 -222.33923 2.6601644 0.38952356 1.9438847 5.6470851 -222.33923 0 952600 -222.3393 -222.3393 -0.48688638 -0.67316337 -0.43217444 -0.35532134 -222.3393 0 952700 -222.3393 -222.3393 -0.12758119 -0.008822762 -0.08328984 -0.29063096 -222.3393 0 952800 -222.3393 -222.3393 0.070951842 0.067871595 0.070661805 0.074322128 -222.3393 0 952900 -222.3393 -222.3393 9.7019735e-05 0.00012058198 0.00014208774 2.8389485e-05 -222.3393 0 953000 -222.3393 -222.3393 9.2576462e-06 4.6903523e-06 2.8295029e-06 2.0253083e-05 -222.3393 0 953022 -222.3393 -222.3393 1.3582654e-06 -3.4705244e-06 4.560083e-06 2.9852375e-06 -222.3393 0 Loop time of 5.97663 on 1 procs for 566 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.338256815 -222.339300835 -222.339300835 Force two-norm initial, final = 0.614055 1.45891e-08 Force max component initial, final = 0.446118 1.00566e-08 Final line search alpha, max atom move = 1 1.00566e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0171 | 5.0171 | 5.0171 | 0.0 | 83.95 Neigh | 0.38725 | 0.38725 | 0.38725 | 0.0 | 6.48 Comm | 0.16467 | 0.16467 | 0.16467 | 0.0 | 2.76 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.02 Other | | 0.4062 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 953022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953022 -222.3064 -222.3064 68.204393 -79.478753 114.36831 169.72363 -222.3064 0 953100 -222.30712 -222.30712 4.6142259 3.0475372 10.09107 0.70407073 -222.30712 0 953200 -222.30713 -222.30713 -1.4190266 -5.7142665 -1.806427 3.2636138 -222.30713 0 953300 -222.30714 -222.30714 -0.019110409 0.00093377838 -0.042374725 -0.015890281 -222.30714 0 953400 -222.30714 -222.30714 0.030445677 0.013558694 0.028244836 0.049533502 -222.30714 0 953405 -222.30714 -222.30714 -0.017864866 -0.023165924 -0.017064774 -0.0133639 -222.30714 0 Loop time of 4.07912 on 1 procs for 383 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.306396309 -222.307139246 -222.307139246 Force two-norm initial, final = 0.49031 8.18675e-05 Force max component initial, final = 0.374368 5.11136e-05 Final line search alpha, max atom move = 1 5.11136e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3378 | 3.3378 | 3.3378 | 0.0 | 81.83 Neigh | 0.3183 | 0.3183 | 0.3183 | 0.0 | 7.80 Comm | 0.11972 | 0.11972 | 0.11972 | 0.0 | 2.94 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.02 Other | | 0.3024 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 953405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953405 -222.28513 -222.28513 15.811326 -79.725923 44.734754 82.425148 -222.28513 0 953500 -222.28535 -222.28535 -2.281803 0.44488643 -0.97685008 -6.3134455 -222.28535 0 953600 -222.28535 -222.28535 0.10722953 -0.070499473 0.21559865 0.17658941 -222.28535 0 953700 -222.28535 -222.28535 0.060151279 -0.2165384 0.67724161 -0.28024938 -222.28535 0 953800 -222.28535 -222.28535 -0.0041157148 -0.0052341219 0.0051779861 -0.012291009 -222.28535 0 953900 -222.28535 -222.28535 4.3772195e-05 -4.0380531e-05 0.0001152165 5.6480612e-05 -222.28535 0 954000 -222.28535 -222.28535 -5.1595326e-07 8.4877926e-07 9.9852525e-09 -2.4066243e-06 -222.28535 0 954096 -222.28535 -222.28535 -1.2204247e-07 -1.452315e-07 -1.119523e-07 -1.0894361e-07 -222.28535 0 Loop time of 6.98466 on 1 procs for 691 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.285128166 -222.285352498 -222.285352498 Force two-norm initial, final = 0.275424 5.84793e-10 Force max component initial, final = 0.181839 3.20446e-10 Final line search alpha, max atom move = 1 3.20446e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0138 | 6.0138 | 6.0138 | 0.0 | 86.10 Neigh | 0.17591 | 0.17591 | 0.17591 | 0.0 | 2.52 Comm | 0.10547 | 0.10547 | 0.10547 | 0.0 | 1.51 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.02 Other | | 0.6879 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 54 Dangerous builds = 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 : 954096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954096 -222.27518 -222.27518 10.677064 -35.446078 28.258425 39.218844 -222.27518 0 954100 -222.27521 -222.27521 -33.30561 -67.769743 -29.856197 -2.2908902 -222.27521 0 954200 -222.27523 -222.27523 0.31495934 -0.71423616 0.91074348 0.7483707 -222.27523 0 954300 -222.27523 -222.27523 -0.090011389 0.036404553 -0.37841005 0.071971328 -222.27523 0 954400 -222.27523 -222.27523 -0.34171835 -0.62463772 0.05970171 -0.46021903 -222.27523 0 954500 -222.27523 -222.27523 -0.0039687968 0.012909852 -0.0053960889 -0.019420153 -222.27523 0 954600 -222.27523 -222.27523 0.022653586 0.017313741 0.035671514 0.014975503 -222.27523 0 954666 -222.27523 -222.27523 0.00026283391 0.0010484254 -2.619339e-05 -0.00023373026 -222.27523 0 Loop time of 5.659 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.275181571 -222.275233859 -222.275233859 Force two-norm initial, final = 0.134104 2.72439e-06 Force max component initial, final = 0.0865247 2.31322e-06 Final line search alpha, max atom move = 1 2.31322e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9351 | 4.9351 | 4.9351 | 0.0 | 87.21 Neigh | 0.087349 | 0.087349 | 0.087349 | 0.0 | 1.54 Comm | 0.082915 | 0.082915 | 0.082915 | 0.0 | 1.47 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.02 Other | | 0.5522 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 16 Dangerous builds = 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 : 954666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954666 -222.27793 -222.27793 -9.4335669 4.3871282 -20.087323 -12.600506 -222.27793 0 954700 -222.27794 -222.27794 -3.1570185 -1.6505216 -5.9142296 -1.9063043 -222.27794 0 954800 -222.27794 -222.27794 0.42348039 0.3756261 0.077498816 0.81731626 -222.27794 0 954900 -222.27794 -222.27794 0.039659159 0.066290307 0.067545032 -0.014857863 -222.27794 0 955000 -222.27794 -222.27794 0.047175984 0.046393777 0.038417303 0.056716872 -222.27794 0 955100 -222.27794 -222.27794 0.00011764537 -5.0728976e-05 0.00061768065 -0.00021401556 -222.27794 0 955120 -222.27794 -222.27794 0.00041332034 0.0044828449 0.0017230091 -0.004965893 -222.27794 0 Loop time of 4.51819 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 = -222.277928166 -222.277941051 -222.277941051 Force two-norm initial, final = 0.0542985 1.53722e-05 Force max component initial, final = 0.0443179 1.09559e-05 Final line search alpha, max atom move = 1 1.09559e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0477 | 4.0477 | 4.0477 | 0.0 | 89.59 Neigh | 0.0483 | 0.0483 | 0.0483 | 0.0 | 1.07 Comm | 0.053884 | 0.053884 | 0.053884 | 0.0 | 1.19 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.02 Other | | 0.3672 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 955120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955120 -222.2932 -222.2932 -1.7468168 54.925152 -7.4268538 -52.738748 -222.2932 0 955200 -222.29329 -222.29329 1.5592337 -1.0027169 2.4327084 3.2477095 -222.29329 0 955300 -222.29329 -222.29329 -0.5196273 0.49469456 -0.31693609 -1.7366404 -222.29329 0 955400 -222.29329 -222.29329 -0.12603729 -0.45380739 0.28464927 -0.20895375 -222.29329 0 955500 -222.29329 -222.29329 -0.024346025 -0.1630462 0.20399583 -0.11398771 -222.29329 0 955600 -222.29329 -222.29329 -0.042786569 -0.011430714 -0.076099646 -0.040829348 -222.29329 0 955692 -222.29329 -222.29329 -0.0022231875 -0.0022271787 -0.0025755697 -0.0018668142 -222.29329 0 Loop time of 5.72177 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 = -222.293200885 -222.293292493 -222.293292493 Force two-norm initial, final = 0.17124 8.57402e-06 Force max component initial, final = 0.121177 5.68227e-06 Final line search alpha, max atom move = 1 5.68227e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0876 | 5.0876 | 5.0876 | 0.0 | 88.92 Neigh | 0.1194 | 0.1194 | 0.1194 | 0.0 | 2.09 Comm | 0.099727 | 0.099727 | 0.099727 | 0.0 | 1.74 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.02 Other | | 0.4137 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 955692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955692 -222.31933 -222.31933 -12.686953 91.901319 -50.096754 -79.865423 -222.31933 0 955700 -222.31952 -222.31952 -2.6471677 -4.4093978 -4.0088323 0.47672701 -222.31952 0 955800 -222.31959 -222.31959 -1.3199223 -3.328952 -0.68581494 0.055000076 -222.31959 0 955900 -222.31959 -222.31959 1.1009902 1.4442814 1.1577379 0.70095133 -222.31959 0 956000 -222.31959 -222.31959 -0.031246066 -0.13281666 -0.034837093 0.073915556 -222.31959 0 956100 -222.31959 -222.31959 -0.0044425372 -0.0028227968 -0.0064954087 -0.0040094062 -222.31959 0 956200 -222.31959 -222.31959 -2.2885281e-06 1.801734e-06 -4.5044612e-06 -4.1628571e-06 -222.31959 0 956300 -222.31959 -222.31959 1.3047624e-07 8.7333469e-08 1.855977e-07 1.1849756e-07 -222.31959 0 956400 -222.31959 -222.31959 -4.3214655e-09 -2.8746032e-09 -2.4017334e-09 -7.68806e-09 -222.31959 0 956436 -222.31959 -222.31959 8.4288525e-09 1.6517949e-08 -8.0255947e-09 1.6794203e-08 -222.31959 0 Loop time of 7.54163 on 1 procs for 744 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.319329994 -222.319590825 -222.319590825 Force two-norm initial, final = 0.294951 5.57729e-11 Force max component initial, final = 0.202752 3.70536e-11 Final line search alpha, max atom move = 1 3.70536e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5278 | 6.5278 | 6.5278 | 0.0 | 86.56 Neigh | 0.2412 | 0.2412 | 0.2412 | 0.0 | 3.20 Comm | 0.16488 | 0.16488 | 0.16488 | 0.0 | 2.19 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.038136 | 0.038136 | 0.038136 | 0.0 | 0.51 Other | | 0.5693 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 60 Dangerous builds = 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 : 956436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956436 -222.354 -222.354 -27.971302 118.29803 -86.913272 -115.29866 -222.354 0 956500 -222.35455 -222.35455 -0.24690494 1.2928089 -2.9258315 0.8923077 -222.35455 0 956600 -222.35457 -222.35457 -0.1656992 1.1541012 -2.2205953 0.56939658 -222.35457 0 956700 -222.35457 -222.35457 0.81412685 0.69011552 0.22831781 1.5239472 -222.35457 0 956800 -222.35457 -222.35457 0.087135282 -0.011962953 0.074214863 0.19915394 -222.35457 0 956900 -222.35457 -222.35457 0.044333372 -0.028895135 0.016090592 0.14580466 -222.35457 0 957000 -222.35457 -222.35457 -0.11199383 -0.15657272 -0.18260669 0.003197936 -222.35457 0 957100 -222.35457 -222.35457 -0.0078721964 -0.0048754055 -0.0069257271 -0.011815456 -222.35457 0 957200 -222.35457 -222.35457 -0.0017031497 -0.0023678065 -0.0014989452 -0.0012426974 -222.35457 0 957300 -222.35457 -222.35457 -1.3306244e-06 1.9687088e-06 -3.2329129e-06 -2.7276692e-06 -222.35457 0 957400 -222.35457 -222.35457 -6.3291737e-07 3.6552227e-06 -8.4951748e-06 2.9412e-06 -222.35457 0 957500 -222.35457 -222.35457 -2.9408654e-08 -2.8313968e-09 -5.9978094e-08 -2.541647e-08 -222.35457 0 957544 -222.35457 -222.35457 5.6712085e-09 2.4754146e-09 2.9582625e-08 -1.5044414e-08 -222.35457 0 Loop time of 11.4945 on 1 procs for 1108 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 = -222.353999863 -222.354568701 -222.354568701 Force two-norm initial, final = 0.417829 7.63572e-11 Force max component initial, final = 0.26098 6.5265e-11 Final line search alpha, max atom move = 1 6.5265e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9885 | 9.9885 | 9.9885 | 0.0 | 86.90 Neigh | 0.27597 | 0.27597 | 0.27597 | 0.0 | 2.40 Comm | 0.32243 | 0.32243 | 0.32243 | 0.0 | 2.81 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0022583 | 0.0022583 | 0.0022583 | 0.0 | 0.02 Other | | 0.905 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 957544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957544 -222.3951 -222.3951 -34.322651 133.87597 -116.76207 -120.08186 -222.3951 0 957600 -222.39573 -222.39573 1.6005008 1.1854534 1.9000233 1.7160257 -222.39573 0 957700 -222.39575 -222.39575 -0.097019801 -0.12693733 -0.10152609 -0.062595981 -222.39575 0 957800 -222.39575 -222.39575 -0.085983085 -0.37674652 0.2083398 -0.089542529 -222.39575 0 957900 -222.39575 -222.39575 -0.0014903863 -0.0016672442 -0.0013015426 -0.001502372 -222.39575 0 958000 -222.39575 -222.39575 -3.3317917e-06 -3.2607988e-06 -3.4580323e-06 -3.2765439e-06 -222.39575 0 958058 -222.39575 -222.39575 8.5398461e-09 1.7379127e-07 -2.5087435e-07 1.0270262e-07 -222.39575 0 Loop time of 5.30746 on 1 procs for 514 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.395095913 -222.395751634 -222.395751634 Force two-norm initial, final = 0.479906 7.16498e-10 Force max component initial, final = 0.295316 5.53447e-10 Final line search alpha, max atom move = 1 5.53447e-10 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5823 | 4.5823 | 4.5823 | 0.0 | 86.34 Neigh | 0.25401 | 0.25401 | 0.25401 | 0.0 | 4.79 Comm | 0.099644 | 0.099644 | 0.099644 | 0.0 | 1.88 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.017289 | 0.017289 | 0.017289 | 0.0 | 0.33 Other | | 0.3541 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 958058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958058 -222.43641 -222.43641 -27.398008 182.45234 -132.65974 -131.98662 -222.43641 0 958100 -222.43708 -222.43708 5.4202388 4.7669563 9.6408521 1.8529079 -222.43708 0 958200 -222.43713 -222.43713 -0.57648269 -0.031665097 -0.94014195 -0.75764103 -222.43713 0 958300 -222.43713 -222.43713 -0.12484912 -0.13532376 -0.25247658 0.013252964 -222.43713 0 958400 -222.43713 -222.43713 -0.084880633 -0.12721201 -0.061023702 -0.06640619 -222.43713 0 958461 -222.43713 -222.43713 -0.0016581607 -0.0078196323 0.01862641 -0.015781259 -222.43713 0 Loop time of 4.30111 on 1 procs for 403 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.436405468 -222.437127852 -222.437127852 Force two-norm initial, final = 0.581956 7.81444e-05 Force max component initial, final = 0.402435 4.10903e-05 Final line search alpha, max atom move = 1 4.10903e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.707 | 3.707 | 3.707 | 0.0 | 86.19 Neigh | 0.25681 | 0.25681 | 0.25681 | 0.0 | 5.97 Comm | 0.092703 | 0.092703 | 0.092703 | 0.0 | 2.16 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.021142 | 0.021142 | 0.021142 | 0.0 | 0.49 Other | | 0.2233 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 958461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958461 -222.47168 -222.47168 -21.101402 213.18288 -167.88621 -108.60087 -222.47168 0 958500 -222.47225 -222.47225 -1.1834792 1.2238645 -5.8598636 1.0855615 -222.47225 0 958600 -222.47228 -222.47228 0.22669777 0.70761599 -1.481756 1.4542333 -222.47228 0 958700 -222.47228 -222.47228 0.19070751 0.70570276 0.074474479 -0.20805471 -222.47228 0 958800 -222.47228 -222.47228 0.0090670951 0.013174468 -0.0094768623 0.023503679 -222.47228 0 958891 -222.47228 -222.47228 -0.0042461305 -0.0023341153 -0.0040261308 -0.0063781453 -222.47228 0 Loop time of 4.37116 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.471683852 -222.472278031 -222.472278031 Force two-norm initial, final = 0.648144 2.0009e-05 Force max component initial, final = 0.470185 1.40685e-05 Final line search alpha, max atom move = 1 1.40685e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7726 | 3.7726 | 3.7726 | 0.0 | 86.31 Neigh | 0.18213 | 0.18213 | 0.18213 | 0.0 | 4.17 Comm | 0.13205 | 0.13205 | 0.13205 | 0.0 | 3.02 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.02 Other | | 0.2833 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 44 Dangerous builds = 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 : 958891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958891 -222.49319 -222.49319 -7.2851942 215.23384 -179.72137 -57.368055 -222.49319 0 958900 -222.49346 -222.49346 -9.0922605 -39.273751 -19.921571 31.91854 -222.49346 0 959000 -222.4935 -222.4935 -0.082401648 -0.078819363 -0.10180412 -0.066581455 -222.4935 0 959100 -222.4935 -222.4935 0.017865993 0.084512376 -0.021843067 -0.009071331 -222.4935 0 959200 -222.4935 -222.4935 -0.00073197752 0.0023733023 -0.0049212631 0.00035202824 -222.4935 0 959300 -222.4935 -222.4935 7.5398457e-06 -2.1988174e-05 -2.0074706e-05 6.4682417e-05 -222.4935 0 959400 -222.4935 -222.4935 -2.8588922e-09 -7.1625729e-09 2.7372945e-09 -4.1513982e-09 -222.4935 0 959460 -222.4935 -222.4935 -6.7171729e-08 -9.6729516e-08 -4.4051777e-08 -6.0733894e-08 -222.4935 0 Loop time of 5.64333 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.49319403 -222.493495204 -222.493495204 Force two-norm initial, final = 0.632477 2.70436e-10 Force max component initial, final = 0.474684 2.13245e-10 Final line search alpha, max atom move = 1 2.13245e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9088 | 4.9088 | 4.9088 | 0.0 | 86.98 Neigh | 0.15077 | 0.15077 | 0.15077 | 0.0 | 2.67 Comm | 0.16039 | 0.16039 | 0.16039 | 0.0 | 2.84 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.021462 | 0.021462 | 0.021462 | 0.0 | 0.38 Other | | 0.4017 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 959460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959460 -222.49279 -222.49279 0.70803721 183.29232 -183.80136 2.6331489 -222.49279 0 959500 -222.49294 -222.49294 -3.2458745 -5.667361 -2.1968996 -1.873363 -222.49294 0 959600 -222.49294 -222.49294 -0.71701445 0.12631487 -1.7946209 -0.4827373 -222.49294 0 959700 -222.49294 -222.49294 0.29021971 -0.11003935 0.64103454 0.33966394 -222.49294 0 959800 -222.49294 -222.49294 -0.18637723 -0.22001373 -0.067228604 -0.27188937 -222.49294 0 959900 -222.49294 -222.49294 -0.46252516 -0.11786035 -0.71622656 -0.55348856 -222.49294 0 960000 -222.49294 -222.49294 -0.0090364864 -0.0094910665 -0.01213955 -0.0054788423 -222.49294 0 960100 -222.49294 -222.49294 -0.00025868161 -0.00091958077 0.0017527967 -0.0016092607 -222.49294 0 960174 -222.49294 -222.49294 -7.5251034e-07 2.9909016e-05 8.0137301e-05 -0.00011230385 -222.49294 0 Loop time of 7.0153 on 1 procs for 714 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.492785771 -222.492943254 -222.492943254 Force two-norm initial, final = 0.572678 6.38176e-07 Force max component initial, final = 0.405355 2.47674e-07 Final line search alpha, max atom move = 1 2.47674e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2907 | 6.2907 | 6.2907 | 0.0 | 89.67 Neigh | 0.065699 | 0.065699 | 0.065699 | 0.0 | 0.94 Comm | 0.198 | 0.198 | 0.198 | 0.0 | 2.82 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.001482 | 0.001482 | 0.001482 | 0.0 | 0.02 Other | | 0.4592 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 960174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960174 -222.46448 -222.46448 14.585316 137.28349 -179.63166 86.104116 -222.46448 0 960200 -222.46485 -222.46485 -1.1765658 -1.0480721 -0.85383079 -1.6277946 -222.46485 0 960300 -222.46487 -222.46487 0.19134845 0.20597488 0.26844307 0.099627392 -222.46487 0 960400 -222.46487 -222.46487 0.16538007 -0.0075221021 0.27298187 0.23068043 -222.46487 0 960500 -222.46487 -222.46487 0.22207184 0.2583856 0.38474197 0.023087935 -222.46487 0 960600 -222.46487 -222.46487 -0.058904144 -0.028077458 -0.10501943 -0.04361555 -222.46487 0 960700 -222.46487 -222.46487 -4.2316202e-05 -0.00061874639 -8.8565012e-05 0.00058036279 -222.46487 0 960800 -222.46487 -222.46487 -2.6295928e-05 -8.5393758e-05 1.3116266e-05 -6.6102915e-06 -222.46487 0 960900 -222.46487 -222.46487 -2.1417841e-08 -1.4336588e-06 1.3324165e-06 3.698871e-08 -222.46487 0 961000 -222.46487 -222.46487 -9.8185789e-11 -1.0471766e-09 -1.7607726e-09 2.5133918e-09 -222.46487 0 961065 -222.46487 -222.46487 -3.3548553e-10 -3.824516e-10 6.8032148e-10 -1.3043265e-09 -222.46487 0 Loop time of 8.81804 on 1 procs for 891 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.464479968 -222.464873128 -222.464873128 Force two-norm initial, final = 0.536546 4.426e-12 Force max component initial, final = 0.396159 2.87635e-12 Final line search alpha, max atom move = 1 2.87635e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9085 | 7.9085 | 7.9085 | 0.0 | 89.68 Neigh | 0.13761 | 0.13761 | 0.13761 | 0.0 | 1.56 Comm | 0.19306 | 0.19306 | 0.19306 | 0.0 | 2.19 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0018084 | 0.0018084 | 0.0018084 | 0.0 | 0.02 Other | | 0.5768 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 961065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961065 -222.40567 -222.40567 31.218609 94.852356 -184.15063 182.9541 -222.40567 0 961100 -222.40703 -222.40703 11.432442 48.712079 -4.229236 -10.185519 -222.40703 0 961200 -222.40712 -222.40712 0.99666521 -0.24701702 1.8961954 1.3408173 -222.40712 0 961300 -222.40713 -222.40713 -0.11203234 -0.12544652 -0.06832218 -0.14232831 -222.40713 0 961400 -222.40713 -222.40713 0.25037316 0.41326753 -0.035559287 0.37341123 -222.40713 0 961500 -222.40713 -222.40713 0.041634646 0.027591027 0.057306119 0.040006792 -222.40713 0 961600 -222.40713 -222.40713 0.064327485 -0.086142542 0.13047693 0.14864806 -222.40713 0 961700 -222.40713 -222.40713 0.012937685 0.0332779 0.0041829676 0.0013521884 -222.40713 0 961800 -222.40713 -222.40713 0.0022671645 -0.0010890021 -0.00031468182 0.0082051775 -222.40713 0 961900 -222.40713 -222.40713 2.5412822e-05 4.8119052e-05 -1.2555078e-06 2.9374922e-05 -222.40713 0 961990 -222.40713 -222.40713 4.611035e-07 2.2905305e-06 -2.2953013e-06 1.3880813e-06 -222.40713 0 Loop time of 9.48505 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.405673788 -222.407128466 -222.407128466 Force two-norm initial, final = 0.620648 7.94197e-09 Force max component initial, final = 0.406139 5.06415e-09 Final line search alpha, max atom move = 1 5.06415e-09 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1354 | 8.1354 | 8.1354 | 0.0 | 85.77 Neigh | 0.48549 | 0.48549 | 0.48549 | 0.0 | 5.12 Comm | 0.23947 | 0.23947 | 0.23947 | 0.0 | 2.52 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.018137 | 0.018137 | 0.018137 | 0.0 | 0.19 Other | | 0.6063 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 961990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961990 -222.31931 -222.31931 93.683278 116.22899 -162.20004 327.02088 -222.31931 0 962000 -222.32198 -222.32198 -8.2110959 -50.462771 -34.820375 60.649858 -222.32198 0 962100 -222.32264 -222.32264 -1.5763033 -3.7040531 -0.92397952 -0.10087726 -222.32264 0 962200 -222.32267 -222.32267 -0.44927508 -1.1440959 -0.54546951 0.3417402 -222.32267 0 962300 -222.32268 -222.32268 -0.40896641 0.041252568 0.17854414 -1.4466959 -222.32268 0 962400 -222.32268 -222.32268 -0.03263334 -0.086916067 0.28781902 -0.29880297 -222.32268 0 962500 -222.32268 -222.32268 0.075958352 0.046491809 0.15957434 0.021808902 -222.32268 0 962600 -222.32268 -222.32268 -0.13824763 -0.08911955 -0.060469291 -0.26515406 -222.32268 0 962700 -222.32268 -222.32268 -0.39222415 -0.34944622 -0.2146886 -0.61253764 -222.32268 0 962800 -222.32268 -222.32268 -0.0010995341 0.0075476711 0.0011495346 -0.011995808 -222.32268 0 962900 -222.32268 -222.32268 -2.4163752e-07 0.00064324078 2.5107489e-05 -0.00066907318 -222.32268 0 963000 -222.32268 -222.32268 -4.4912487e-05 0.00030998971 6.2034613e-05 -0.00050676178 -222.32268 0 963100 -222.32268 -222.32268 4.0130788e-05 4.2333024e-05 4.2640256e-05 3.5419083e-05 -222.32268 0 963132 -222.32268 -222.32268 8.6444255e-09 7.3871584e-09 5.506281e-09 1.3039837e-08 -222.32268 0 Loop time of 11.5746 on 1 procs for 1142 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.319312828 -222.322676063 -222.322676063 Force two-norm initial, final = 0.865026 1.47608e-10 Force max component initial, final = 0.721312 3.32095e-11 Final line search alpha, max atom move = 1 3.32095e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.041 | 10.041 | 10.041 | 0.0 | 86.75 Neigh | 0.4842 | 0.4842 | 0.4842 | 0.0 | 4.18 Comm | 0.25526 | 0.25526 | 0.25526 | 0.0 | 2.21 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0024121 | 0.0024121 | 0.0024121 | 0.0 | 0.02 Other | | 0.7915 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 963132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963132 -222.21162 -222.21162 89.28512 -7.7268662 -143.6876 419.26983 -222.21162 0 963200 -222.21678 -222.21678 7.9151583 10.78695 2.0819816 10.876543 -222.21678 0 963300 -222.21691 -222.21691 1.5475275 5.3617113 0.75235179 -1.4714806 -222.21691 0 963400 -222.21692 -222.21692 -2.7119788 -1.5226816 -4.5730223 -2.0402326 -222.21692 0 963500 -222.21692 -222.21692 0.092855149 -0.13563858 0.23598573 0.1782183 -222.21692 0 963600 -222.21692 -222.21692 -0.033692849 -0.03719964 -0.17153448 0.10765557 -222.21692 0 963700 -222.21692 -222.21692 -0.0031484959 0.006783891 -0.01185598 -0.0043733987 -222.21692 0 963707 -222.21692 -222.21692 0.0014127585 0.0083860876 0.0046127703 -0.0087605824 -222.21692 0 Loop time of 6.18073 on 1 procs for 575 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.211618385 -222.216919313 -222.216919313 Force two-norm initial, final = 1.00529 2.86812e-05 Force max component initial, final = 0.924994 1.93232e-05 Final line search alpha, max atom move = 1 1.93232e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9713 | 4.9713 | 4.9713 | 0.0 | 80.43 Neigh | 0.54035 | 0.54035 | 0.54035 | 0.0 | 8.74 Comm | 0.14665 | 0.14665 | 0.14665 | 0.0 | 2.37 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.02 Other | | 0.521 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 137 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 : 963707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963707 -222.08807 -222.08807 101.44482 -37.332823 -137.31347 478.98075 -222.08807 0 963800 -222.09491 -222.09491 1.47281 -3.7094791 -4.9161422 13.044051 -222.09491 0 963900 -222.09499 -222.09499 -0.27095649 0.75148528 -0.17822569 -1.3861291 -222.09499 0 964000 -222.095 -222.095 0.27184236 0.57827942 0.064320061 0.1729276 -222.095 0 964100 -222.095 -222.095 0.069014881 0.70195965 -0.88551068 0.39059567 -222.095 0 964200 -222.095 -222.095 0.3378607 0.62046971 0.28030544 0.11280695 -222.095 0 964300 -222.095 -222.095 0.040780488 0.082919007 0.028251326 0.011171131 -222.095 0 964400 -222.095 -222.095 0.0062652311 0.0066738517 0.014634439 -0.0025125976 -222.095 0 964500 -222.095 -222.095 -0.00047978943 -0.001338388 0.00018570098 -0.00028668128 -222.095 0 964600 -222.095 -222.095 -3.2305033e-08 5.9673163e-08 -1.9400927e-07 3.7421005e-08 -222.095 0 964700 -222.095 -222.095 4.6375538e-10 3.351346e-09 -7.548365e-09 5.5882852e-09 -222.095 0 964754 -222.095 -222.095 3.7979023e-10 -1.4269215e-09 9.6574285e-10 1.6005493e-09 -222.095 0 Loop time of 10.9061 on 1 procs for 1047 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.0880677 -222.095000278 -222.095000278 Force two-norm initial, final = 1.1351 9.50102e-12 Force max component initial, final = 1.057 3.53124e-12 Final line search alpha, max atom move = 1 3.53124e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1622 | 9.1622 | 9.1622 | 0.0 | 84.01 Neigh | 0.68044 | 0.68044 | 0.68044 | 0.0 | 6.24 Comm | 0.29156 | 0.29156 | 0.29156 | 0.0 | 2.67 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.022591 | 0.022591 | 0.022591 | 0.0 | 0.21 Other | | 0.7489 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 161 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 : 964754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964754 -221.9566 -221.9566 126.50216 -69.139366 -98.641755 547.28759 -221.9566 0 964800 -221.96444 -221.96444 -26.116447 -54.502345 -9.2922933 -14.554701 -221.96444 0 964900 -221.96484 -221.96484 -2.9009705 -0.25584598 -4.0679186 -4.3791469 -221.96484 0 965000 -221.96485 -221.96485 0.047979698 0.13292384 -0.39843289 0.40944814 -221.96485 0 965100 -221.96485 -221.96485 0.31003861 0.28271268 0.89245431 -0.24505117 -221.96485 0 965200 -221.96485 -221.96485 -0.018177755 -0.54808587 -0.031414231 0.52496684 -221.96485 0 965300 -221.96485 -221.96485 0.087855879 0.097158854 0.080910816 0.085497967 -221.96485 0 965400 -221.96485 -221.96485 0.065936614 0.17092308 0.10120517 -0.074318417 -221.96485 0 965500 -221.96485 -221.96485 0.0018600272 -0.025639303 0.042174916 -0.010955532 -221.96485 0 965600 -221.96485 -221.96485 0.00016539742 -0.0032335602 0.0038468969 -0.00011714445 -221.96485 0 965684 -221.96485 -221.96485 2.4670585e-05 2.7586602e-05 4.6847002e-05 -4.2184871e-07 -221.96485 0 Loop time of 9.66896 on 1 procs for 930 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.956601405 -221.964847085 -221.964847085 Force two-norm initial, final = 1.27134 1.25639e-07 Force max component initial, final = 1.2081 1.03453e-07 Final line search alpha, max atom move = 1 1.03453e-07 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2244 | 8.2244 | 8.2244 | 0.0 | 85.06 Neigh | 0.50225 | 0.50225 | 0.50225 | 0.0 | 5.19 Comm | 0.2695 | 0.2695 | 0.2695 | 0.0 | 2.79 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0019135 | 0.0019135 | 0.0019135 | 0.0 | 0.02 Other | | 0.6705 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 965684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965684 -221.82527 -221.82527 129.70667 -94.120967 -79.060484 562.30146 -221.82527 0 965700 -221.8323 -221.8323 -10.727305 -6.9278646 -21.855061 -3.3989886 -221.8323 0 965800 -221.83365 -221.83365 10.19035 10.526726 7.0537828 12.99054 -221.83365 0 965900 -221.83368 -221.83368 2.4031247 4.6582918 2.7918104 -0.24072801 -221.83368 0 966000 -221.83368 -221.83368 0.76355931 1.5880349 0.20190234 0.50074067 -221.83368 0 966100 -221.83368 -221.83368 -0.0057466703 -0.038042443 -0.0016481573 0.02245059 -221.83368 0 966200 -221.83368 -221.83368 -0.00021849269 0.0036435345 0.00042943062 -0.0047284432 -221.83368 0 966258 -221.83368 -221.83368 0.00062855121 0.00075214384 0.00020975808 0.00092375172 -221.83368 0 Loop time of 6.34942 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.825267714 -221.833679552 -221.833679552 Force two-norm initial, final = 1.3053 2.70471e-06 Force max component initial, final = 1.24172 2.03955e-06 Final line search alpha, max atom move = 1 2.03955e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1924 | 5.1924 | 5.1924 | 0.0 | 81.78 Neigh | 0.61622 | 0.61622 | 0.61622 | 0.0 | 9.71 Comm | 0.23399 | 0.23399 | 0.23399 | 0.0 | 3.69 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.02 Other | | 0.3055 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 966258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966258 -221.69953 -221.69953 126.14529 -108.06354 -62.885234 549.38466 -221.69953 0 966300 -221.70703 -221.70703 -0.12059978 -13.4527 -13.211313 26.302214 -221.70703 0 966400 -221.70736 -221.70736 -4.8135416 -0.57046568 -5.0975282 -8.772631 -221.70736 0 966500 -221.70737 -221.70737 0.4946175 0.01266947 0.25119424 1.2199888 -221.70737 0 966600 -221.70737 -221.70737 0.070851554 -0.18336126 0.65795089 -0.26203497 -221.70737 0 966700 -221.70737 -221.70737 0.085089066 0.13929127 -0.0428179 0.15879382 -221.70737 0 966800 -221.70737 -221.70737 0.045213058 0.0071716559 0.10335364 0.025113881 -221.70737 0 966900 -221.70737 -221.70737 0.029889936 0.065635451 0.013425203 0.010609155 -221.70737 0 966902 -221.70737 -221.70737 0.010016005 -0.0017273496 0.017828844 0.013946521 -221.70737 0 Loop time of 6.83562 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.699526616 -221.707371491 -221.707371491 Force two-norm initial, final = 1.27727 6.46874e-05 Force max component initial, final = 1.21368 3.9401e-05 Final line search alpha, max atom move = 1 3.9401e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7351 | 5.7351 | 5.7351 | 0.0 | 83.90 Neigh | 0.42432 | 0.42432 | 0.42432 | 0.0 | 6.21 Comm | 0.17702 | 0.17702 | 0.17702 | 0.0 | 2.59 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.042025 | 0.042025 | 0.042025 | 0.0 | 0.61 Other | | 0.4569 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 966902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966902 -221.71307 -221.71307 -6.1900955 -0.45077481 5.4637256 -23.583237 -221.71307 0 967000 -221.71308 -221.71308 0.36546429 0.53145915 0.33438532 0.23054839 -221.71308 0 967100 -221.71308 -221.71308 -0.07476043 0.27782897 -0.40486489 -0.097245373 -221.71308 0 967200 -221.71308 -221.71308 -0.1287501 -0.058295627 -0.29579068 -0.032163982 -221.71308 0 967300 -221.71308 -221.71308 -0.029956795 -0.15440216 0.0077588087 0.056772969 -221.71308 0 967400 -221.71308 -221.71308 0.00010562067 2.1411765e-05 0.00022504111 7.0409125e-05 -221.71308 0 967500 -221.71308 -221.71308 2.0811901e-06 1.9770563e-05 -3.9540874e-05 2.6013882e-05 -221.71308 0 967587 -221.71308 -221.71308 -1.3566034e-07 5.8036795e-08 2.1788127e-07 -6.8289909e-07 -221.71308 0 Loop time of 6.75644 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.713068664 -221.713081923 -221.713081923 Force two-norm initial, final = 0.0546386 1.80957e-09 Force max component initial, final = 0.0521206 1.50926e-09 Final line search alpha, max atom move = 1 1.50926e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0703 | 6.0703 | 6.0703 | 0.0 | 89.84 Neigh | 0.044194 | 0.044194 | 0.044194 | 0.0 | 0.65 Comm | 0.1438 | 0.1438 | 0.1438 | 0.0 | 2.13 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.02 Other | | 0.4966 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 967587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967587 -221.58946 -221.58946 130.70866 -110.42384 -31.749755 534.29957 -221.58946 0 967600 -221.5949 -221.5949 22.419972 64.772667 -20.861295 23.348543 -221.5949 0 967700 -221.59623 -221.59623 7.0546301 9.4611558 9.2231959 2.4795386 -221.59623 0 967800 -221.5963 -221.5963 1.5347632 0.95314032 2.8769349 0.77421443 -221.5963 0 967900 -221.5963 -221.5963 0.53951881 0.45167185 0.92792335 0.23896123 -221.5963 0 968000 -221.5963 -221.5963 -0.32886639 -0.40945903 0.15599548 -0.73313563 -221.5963 0 968100 -221.5963 -221.5963 0.074537459 0.0634546 0.09986476 0.060293016 -221.5963 0 968200 -221.5963 -221.5963 0.00019002474 -0.002507166 0.0064972882 -0.0034200481 -221.5963 0 968300 -221.5963 -221.5963 3.644426e-06 -0.00071951085 0.00081952477 -8.9080639e-05 -221.5963 0 968400 -221.5963 -221.5963 -3.3114751e-08 -3.1084474e-08 -5.0960117e-08 -1.7299662e-08 -221.5963 0 968500 -221.5963 -221.5963 -8.0909457e-09 -4.9106934e-09 -1.351629e-08 -5.8458536e-09 -221.5963 0 968531 -221.5963 -221.5963 7.6840761e-10 1.9677989e-10 -5.1691817e-11 2.1601348e-09 -221.5963 0 Loop time of 9.86564 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.589458664 -221.596302578 -221.596302578 Force two-norm initial, final = 1.23698 9.0887e-12 Force max component initial, final = 1.18082 4.77343e-12 Final line search alpha, max atom move = 1 4.77343e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3539 | 8.3539 | 8.3539 | 0.0 | 84.68 Neigh | 0.51031 | 0.51031 | 0.51031 | 0.0 | 5.17 Comm | 0.33559 | 0.33559 | 0.33559 | 0.0 | 3.40 Output | 0.0166 | 0.0166 | 0.0166 | 0.0 | 0.17 Modify | 0.001864 | 0.001864 | 0.001864 | 0.0 | 0.02 Other | | 0.6474 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 968531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968531 -221.48609 -221.48609 111.27181 -120.62931 -25.516979 479.96171 -221.48609 0 968600 -221.49146 -221.49146 -12.074232 -27.184566 -12.142506 3.1043758 -221.49146 0 968700 -221.49154 -221.49154 -0.30703278 -0.03804205 -0.32766295 -0.55539335 -221.49154 0 968800 -221.49154 -221.49154 -0.048880688 0.2826308 -0.43310017 0.0038273069 -221.49154 0 968900 -221.49154 -221.49154 0.07645583 0.105944 0.0014649869 0.12195851 -221.49154 0 969000 -221.49154 -221.49154 -0.076256992 -0.10387961 -0.028889392 -0.096001977 -221.49154 0 969100 -221.49154 -221.49154 -0.0008602539 -0.0021813862 0.0039767516 -0.0043761272 -221.49154 0 969200 -221.49154 -221.49154 -0.00010200793 9.2605887e-05 -0.00015889574 -0.00023973392 -221.49154 0 969300 -221.49154 -221.49154 5.4238575e-07 4.0530998e-06 1.352813e-07 -2.5612239e-06 -221.49154 0 969312 -221.49154 -221.49154 -1.4430792e-08 1.3233056e-07 -2.1065238e-07 3.5029442e-08 -221.49154 0 Loop time of 8.07146 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.486093727 -221.49153921 -221.49153921 Force two-norm initial, final = 1.12093 5.57022e-10 Force max component initial, final = 1.06115 4.65863e-10 Final line search alpha, max atom move = 1 4.65863e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8488 | 6.8488 | 6.8488 | 0.0 | 84.85 Neigh | 0.44154 | 0.44154 | 0.44154 | 0.0 | 5.47 Comm | 0.2705 | 0.2705 | 0.2705 | 0.0 | 3.35 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.021921 | 0.021921 | 0.021921 | 0.0 | 0.27 Other | | 0.4884 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 969312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969312 -221.39748 -221.39748 88.237137 -125.79818 -22.739708 413.2493 -221.39748 0 969400 -221.40142 -221.40142 2.127778 2.6012434 5.2211116 -1.4390211 -221.40142 0 969500 -221.40147 -221.40147 -0.27742025 -0.23107246 -0.11714185 -0.48404644 -221.40147 0 969600 -221.40148 -221.40148 0.37609644 0.20690237 0.53051567 0.39087126 -221.40148 0 969700 -221.40148 -221.40148 -0.021270609 -0.23276436 0.10315679 0.065795743 -221.40148 0 969800 -221.40148 -221.40148 -0.015440079 -0.0074355574 -0.024441527 -0.014443152 -221.40148 0 969893 -221.40148 -221.40148 1.4204827e-05 1.2841264e-06 0.00016285167 -0.00012152132 -221.40148 0 Loop time of 6.14144 on 1 procs for 581 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.397481889 -221.401476123 -221.401476123 Force two-norm initial, final = 0.977707 1.00123e-06 Force max component initial, final = 0.913972 3.60257e-07 Final line search alpha, max atom move = 1 3.60257e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3255 | 5.3255 | 5.3255 | 0.0 | 86.71 Neigh | 0.356 | 0.356 | 0.356 | 0.0 | 5.80 Comm | 0.18951 | 0.18951 | 0.18951 | 0.0 | 3.09 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.02 Other | | 0.2691 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 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 : 969893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969893 -221.32488 -221.32488 76.935837 -99.383664 -14.589543 344.78072 -221.32488 0 969900 -221.32673 -221.32673 -27.213629 -33.967078 -16.513907 -31.159903 -221.32673 0 970000 -221.32761 -221.32761 -1.9718572 1.4629988 -2.7210848 -4.6574855 -221.32761 0 970100 -221.32763 -221.32763 0.63198007 2.1071941 -0.61866062 0.40740675 -221.32763 0 970200 -221.32764 -221.32764 -1.4328161 -4.101511 -2.0708257 1.8738882 -221.32764 0 970300 -221.32764 -221.32764 -0.079269458 -0.12374734 -0.0999203 -0.014140736 -221.32764 0 970400 -221.32764 -221.32764 -0.0048318952 0.0043333568 -0.011008028 -0.0078210139 -221.32764 0 970440 -221.32764 -221.32764 -0.0062023001 -0.015742989 -0.0015226191 -0.0013412926 -221.32764 0 Loop time of 5.93294 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.32488476 -221.327638496 -221.327638496 Force two-norm initial, final = 0.811683 3.55897e-05 Force max component initial, final = 0.762765 3.48416e-05 Final line search alpha, max atom move = 1 3.48416e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8503 | 4.8503 | 4.8503 | 0.0 | 81.75 Neigh | 0.55397 | 0.55397 | 0.55397 | 0.0 | 9.34 Comm | 0.20209 | 0.20209 | 0.20209 | 0.0 | 3.41 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.02 Other | | 0.3253 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970440 -221.26833 -221.26833 65.51992 -68.550028 -6.6738389 271.78363 -221.26833 0 970500 -221.26999 -221.26999 2.249669 3.7015027 4.491993 -1.4444886 -221.26999 0 970600 -221.27004 -221.27004 -0.24048767 -0.026459841 0.053096259 -0.74809944 -221.27004 0 970700 -221.27004 -221.27004 0.018875288 -0.028661452 0.0060426091 0.079244707 -221.27004 0 970800 -221.27004 -221.27004 -0.029554099 -0.054411511 0.053797715 -0.088048502 -221.27004 0 970900 -221.27004 -221.27004 -0.0041104491 -0.005684467 -0.00091699858 -0.0057298817 -221.27004 0 971000 -221.27004 -221.27004 -2.8858316e-06 -1.7663464e-06 -3.8055992e-06 -3.0855491e-06 -221.27004 0 971044 -221.27004 -221.27004 -9.5965935e-07 -4.8245776e-07 1.5396692e-06 -3.9361895e-06 -221.27004 0 Loop time of 6.17103 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.268334326 -221.270037996 -221.270037996 Force two-norm initial, final = 0.633855 1.03729e-08 Force max component initial, final = 0.601427 8.71009e-09 Final line search alpha, max atom move = 1 8.71009e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3647 | 5.3647 | 5.3647 | 0.0 | 86.93 Neigh | 0.20776 | 0.20776 | 0.20776 | 0.0 | 3.37 Comm | 0.14339 | 0.14339 | 0.14339 | 0.0 | 2.32 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 0.02 Other | | 0.4538 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 971044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971044 -221.22822 -221.22822 32.928765 -59.589597 -10.726985 169.10288 -221.22822 0 971100 -221.22896 -221.22896 1.9828437 15.649283 8.004903 -17.705655 -221.22896 0 971200 -221.22898 -221.22898 -0.41899892 -2.6763118 0.45405104 0.96526402 -221.22898 0 971300 -221.22898 -221.22898 -0.08964876 0.046375905 -0.12482537 -0.19049682 -221.22898 0 971400 -221.22898 -221.22898 0.037735969 -0.11371168 0.0393006 0.18761898 -221.22898 0 971500 -221.22898 -221.22898 0.0004156201 0.0004416182 0.00022300712 0.000582235 -221.22898 0 971557 -221.22898 -221.22898 -2.6707659e-05 -3.6488219e-05 -5.3966598e-05 1.0331841e-05 -221.22898 0 Loop time of 5.23206 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 = -221.228217619 -221.228983641 -221.228983641 Force two-norm initial, final = 0.407301 2.03908e-07 Force max component initial, final = 0.374288 1.1946e-07 Final line search alpha, max atom move = 1 1.1946e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5311 | 4.5311 | 4.5311 | 0.0 | 86.60 Neigh | 0.25541 | 0.25541 | 0.25541 | 0.0 | 4.88 Comm | 0.14349 | 0.14349 | 0.14349 | 0.0 | 2.74 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.021353 | 0.021353 | 0.021353 | 0.0 | 0.41 Other | | 0.2805 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 971557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971557 -221.20469 -221.20469 13.621186 -38.503308 -8.5873696 87.954236 -221.20469 0 971600 -221.20491 -221.20491 0.5301952 6.2812929 -5.1888317 0.49812441 -221.20491 0 971700 -221.20492 -221.20492 -0.42676439 -0.83565769 0.067080482 -0.51171598 -221.20492 0 971800 -221.20492 -221.20492 0.076220086 0.11831167 0.058616665 0.051731917 -221.20492 0 971900 -221.20492 -221.20492 -0.064897482 -0.12215335 -0.0076240785 -0.064915017 -221.20492 0 972000 -221.20492 -221.20492 0.0064216967 0.010129221 0.004885178 0.0042506911 -221.20492 0 972100 -221.20492 -221.20492 3.7927121e-05 5.1025415e-05 8.6797633e-05 -2.4041686e-05 -221.20492 0 972200 -221.20492 -221.20492 5.653946e-07 5.0716239e-06 3.6755636e-07 -3.7429965e-06 -221.20492 0 972300 -221.20492 -221.20492 2.1986222e-07 1.6491207e-07 1.6257427e-07 3.3210032e-07 -221.20492 0 972331 -221.20492 -221.20492 -2.3726031e-08 -2.236431e-08 -2.8682517e-08 -2.0131267e-08 -221.20492 0 Loop time of 7.74816 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.20469229 -221.204915281 -221.204915281 Force two-norm initial, final = 0.218998 1.66183e-10 Force max component initial, final = 0.194699 6.34957e-11 Final line search alpha, max atom move = 1 6.34957e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7515 | 6.7515 | 6.7515 | 0.0 | 87.14 Neigh | 0.13202 | 0.13202 | 0.13202 | 0.0 | 1.70 Comm | 0.32774 | 0.32774 | 0.32774 | 0.0 | 4.23 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 0.02 Other | | 0.5352 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 972331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972331 -221.19881 -221.19881 6.929299 -0.50681832 -6.1818407 27.476556 -221.19881 0 972400 -221.19884 -221.19884 0.94694944 1.1907568 0.82495933 0.82513212 -221.19884 0 972500 -221.19884 -221.19884 -0.60048928 -0.90075266 -1.1752456 0.27453041 -221.19884 0 972600 -221.19884 -221.19884 -0.099137805 0.058239846 0.01399456 -0.36964782 -221.19884 0 972700 -221.19884 -221.19884 0.0013597352 0.00044538215 -0.024457396 0.028091219 -221.19884 0 972800 -221.19884 -221.19884 0.09592232 0.10168074 0.17676423 0.009321984 -221.19884 0 972900 -221.19884 -221.19884 0.0036304398 -0.0078771906 0.012239959 0.0065285506 -221.19884 0 973000 -221.19884 -221.19884 0.014787252 0.036446501 0.014979954 -0.0070646969 -221.19884 0 973088 -221.19884 -221.19884 0.00037007741 -0.0017802168 0.0022854087 0.00060504037 -221.19884 0 Loop time of 7.46416 on 1 procs for 757 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.198811383 -221.198841503 -221.198841503 Force two-norm initial, final = 0.064553 6.73446e-06 Force max component initial, final = 0.0608268 5.05952e-06 Final line search alpha, max atom move = 1 5.05952e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5343 | 6.5343 | 6.5343 | 0.0 | 87.54 Neigh | 0.064654 | 0.064654 | 0.064654 | 0.0 | 0.87 Comm | 0.16671 | 0.16671 | 0.16671 | 0.0 | 2.23 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.021866 | 0.021866 | 0.021866 | 0.0 | 0.29 Other | | 0.6764 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973088 -221.21134 -221.21134 -14.135476 35.584509 -20.924492 -57.066446 -221.21134 0 973100 -221.21141 -221.21141 -0.3768317 0.44822431 0.25351009 -1.8322295 -221.21141 0 973200 -221.21143 -221.21143 0.77772085 1.2302314 0.95147872 0.15145241 -221.21143 0 973300 -221.21143 -221.21143 -0.16100032 -0.66584279 0.18386004 -0.0010182106 -221.21143 0 973400 -221.21143 -221.21143 -0.4187018 -0.22950372 0.023043549 -1.0496452 -221.21143 0 973500 -221.21143 -221.21143 0.011310236 -0.068677489 -0.002509458 0.10511765 -221.21143 0 973600 -221.21143 -221.21143 -0.00078683193 -0.00021058058 -0.0089483346 0.0067984194 -221.21143 0 973700 -221.21143 -221.21143 0.0021882969 0.0036044386 0.00036976459 0.0025906875 -221.21143 0 973800 -221.21143 -221.21143 1.7650541e-05 1.404235e-05 2.1637336e-05 1.7271936e-05 -221.21143 0 973900 -221.21143 -221.21143 2.0550758e-08 4.6487311e-08 2.1852549e-08 -6.687585e-09 -221.21143 0 974000 -221.21143 -221.21143 2.2113204e-09 3.0710216e-09 -2.5998557e-09 6.1627953e-09 -221.21143 0 974015 -221.21143 -221.21143 4.1883598e-09 -2.6600134e-10 4.5727259e-09 8.258355e-09 -221.21143 0 Loop time of 9.19856 on 1 procs for 927 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.211338554 -221.211430478 -221.211430478 Force two-norm initial, final = 0.158506 2.15679e-11 Force max component initial, final = 0.126335 1.82826e-11 Final line search alpha, max atom move = 1 1.82826e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2227 | 8.2227 | 8.2227 | 0.0 | 89.39 Neigh | 0.030484 | 0.030484 | 0.030484 | 0.0 | 0.33 Comm | 0.11217 | 0.11217 | 0.11217 | 0.0 | 1.22 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.042577 | 0.042577 | 0.042577 | 0.0 | 0.46 Other | | 0.7903 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 974015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974015 -221.24174 -221.24174 -34.226511 49.461824 -13.58425 -138.55711 -221.24174 0 974100 -221.2422 -221.2422 -0.42851653 -2.5586563 0.67045934 0.60264739 -221.2422 0 974200 -221.2422 -221.2422 -0.45513045 -0.99240132 0.5705638 -0.94355383 -221.2422 0 974300 -221.2422 -221.2422 0.79787787 1.3492522 0.6853178 0.35906363 -221.2422 0 974400 -221.24221 -221.24221 -0.085202241 -0.095451902 -0.096105142 -0.064049679 -221.24221 0 974500 -221.24221 -221.24221 0.0044920628 0.082121699 -0.068037252 -0.00060825871 -221.24221 0 974600 -221.24221 -221.24221 0.0028764761 0.0041760466 0.0036634079 0.00078997359 -221.24221 0 974662 -221.24221 -221.24221 -0.0008843676 -0.001815372 -3.2114449e-05 -0.00080561637 -221.24221 0 Loop time of 6.54812 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 = -221.241743713 -221.242205288 -221.242205288 Force two-norm initial, final = 0.333435 4.40677e-06 Force max component initial, final = 0.306726 4.01798e-06 Final line search alpha, max atom move = 1 4.01798e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7994 | 5.7994 | 5.7994 | 0.0 | 88.57 Neigh | 0.21269 | 0.21269 | 0.21269 | 0.0 | 3.25 Comm | 0.1446 | 0.1446 | 0.1446 | 0.0 | 2.21 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.0013282 | 0.0013282 | 0.0013282 | 0.0 | 0.02 Other | | 0.3899 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 974662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974662 -221.2886 -221.2886 -51.984949 53.021155 4.7584256 -213.73443 -221.2886 0 974700 -221.28963 -221.28963 1.1208019 3.6896096 0.59068964 -0.91789357 -221.28963 0 974800 -221.2897 -221.2897 -1.0828006 -5.0967115 -0.065790504 1.9141003 -221.2897 0 974900 -221.2897 -221.2897 -0.14909728 0.11477443 -0.15032149 -0.41174478 -221.2897 0 975000 -221.2897 -221.2897 -0.2045471 -0.35272804 -0.029470036 -0.23144321 -221.2897 0 975100 -221.2897 -221.2897 0.00064595457 -0.0096612506 0.00055794472 0.01104117 -221.2897 0 975129 -221.2897 -221.2897 -0.017619136 -0.017689608 -0.012113189 -0.023054612 -221.2897 0 Loop time of 4.89969 on 1 procs for 467 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.288595731 -221.289702062 -221.289702062 Force two-norm initial, final = 0.49786 7.06609e-05 Force max component initial, final = 0.473091 5.10314e-05 Final line search alpha, max atom move = 1 5.10314e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2072 | 4.2072 | 4.2072 | 0.0 | 85.87 Neigh | 0.34204 | 0.34204 | 0.34204 | 0.0 | 6.98 Comm | 0.11895 | 0.11895 | 0.11895 | 0.0 | 2.43 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.017255 | 0.017255 | 0.017255 | 0.0 | 0.35 Other | | 0.2141 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 975129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975129 -221.35134 -221.35134 -68.528395 70.702066 8.0668926 -284.35414 -221.35134 0 975200 -221.3533 -221.3533 1.5840308 1.2398002 -1.2759163 4.7882084 -221.3533 0 975300 -221.35334 -221.35334 0.49428614 -1.1568851 2.2285751 0.41116839 -221.35334 0 975400 -221.35335 -221.35335 -0.0057223893 0.047306701 -0.032861434 -0.031612436 -221.35335 0 975500 -221.35335 -221.35335 -0.0051274881 -0.0055805315 -0.0057523475 -0.0040495854 -221.35335 0 975543 -221.35335 -221.35335 -0.00063559715 -0.00038742896 -0.0010293547 -0.00049000774 -221.35335 0 Loop time of 4.47595 on 1 procs for 414 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.351343508 -221.353346175 -221.353346175 Force two-norm initial, final = 0.662713 4.74942e-06 Force max component initial, final = 0.62929 2.27758e-06 Final line search alpha, max atom move = 1 2.27758e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.752 | 3.752 | 3.752 | 0.0 | 83.83 Neigh | 0.37561 | 0.37561 | 0.37561 | 0.0 | 8.39 Comm | 0.1025 | 0.1025 | 0.1025 | 0.0 | 2.29 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.02 Other | | 0.2449 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 975543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975543 -221.4303 -221.4303 -71.215473 110.89581 19.634844 -344.17707 -221.4303 0 975600 -221.43315 -221.43315 2.313158 19.393697 -13.822897 1.3686737 -221.43315 0 975700 -221.4333 -221.4333 -3.5157987 -5.9677051 -0.90133746 -3.6783537 -221.4333 0 975800 -221.43331 -221.43331 -0.21567197 -0.71043867 -0.2534479 0.31687064 -221.43331 0 975900 -221.43331 -221.43331 0.16793671 0.1451878 0.28012344 0.078498901 -221.43331 0 976000 -221.43331 -221.43331 0.025918143 -0.018995914 0.050831283 0.045919059 -221.43331 0 976100 -221.43331 -221.43331 0.00049328196 0.00030647438 0.00052371007 0.00064966144 -221.43331 0 976200 -221.43331 -221.43331 5.7588305e-06 3.0466145e-06 3.0156248e-05 -1.5926371e-05 -221.43331 0 976300 -221.43331 -221.43331 -9.2294557e-08 -1.0866755e-07 -5.6957055e-08 -1.1125906e-07 -221.43331 0 976386 -221.43331 -221.43331 -9.8185126e-10 -8.262501e-10 -2.2933844e-10 -1.8899652e-09 -221.43331 0 Loop time of 9.10987 on 1 procs for 843 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 = -221.430298191 -221.433309113 -221.433309113 Force two-norm initial, final = 0.818197 8.66751e-12 Force max component initial, final = 0.761498 4.18194e-12 Final line search alpha, max atom move = 1 4.18194e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6237 | 7.6237 | 7.6237 | 0.0 | 83.69 Neigh | 0.48884 | 0.48884 | 0.48884 | 0.0 | 5.37 Comm | 0.32151 | 0.32151 | 0.32151 | 0.0 | 3.53 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.002686 | 0.002686 | 0.002686 | 0.0 | 0.03 Other | | 0.6729 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 976386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976386 -221.52478 -221.52478 -86.471784 120.62585 23.389204 -403.43041 -221.52478 0 976400 -221.52827 -221.52827 -5.104461 39.268191 57.724288 -112.30586 -221.52827 0 976500 -221.529 -221.529 -6.2931063 -19.029925 -7.3944989 7.545105 -221.529 0 976600 -221.52902 -221.52902 1.1662111 3.2929994 1.0037007 -0.7980668 -221.52902 0 976700 -221.52902 -221.52902 1.3981904 -2.4407085 2.0398854 4.5953942 -221.52902 0 976800 -221.52903 -221.52903 -0.30632347 -0.46494572 0.11500922 -0.56903391 -221.52903 0 976900 -221.52903 -221.52903 -0.10976177 -0.21338307 -0.16524371 0.049341451 -221.52903 0 977000 -221.52903 -221.52903 -0.00055716123 -0.0013152062 0.004295092 -0.0046513695 -221.52903 0 977100 -221.52903 -221.52903 0.0057301226 0.0056465736 0.0057715789 0.0057722151 -221.52903 0 977200 -221.52903 -221.52903 -7.3231774e-08 9.2722185e-06 -2.8789602e-06 -6.6129537e-06 -221.52903 0 977300 -221.52903 -221.52903 5.199501e-09 -4.111329e-09 1.175292e-08 7.9569116e-09 -221.52903 0 977349 -221.52903 -221.52903 -1.3718875e-09 -1.5226969e-09 -1.4728532e-09 -1.1201125e-09 -221.52903 0 Loop time of 10.5616 on 1 procs for 963 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 = -221.52478365 -221.529025877 -221.529025877 Force two-norm initial, final = 0.953274 1.04222e-11 Force max component initial, final = 0.892365 3.36651e-12 Final line search alpha, max atom move = 1 3.36651e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8107 | 8.8107 | 8.8107 | 0.0 | 83.42 Neigh | 0.55994 | 0.55994 | 0.55994 | 0.0 | 5.30 Comm | 0.35485 | 0.35485 | 0.35485 | 0.0 | 3.36 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.022462 | 0.022462 | 0.022462 | 0.0 | 0.21 Other | | 0.8134 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 977349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977349 -221.63275 -221.63275 -112.39472 98.366216 23.439424 -458.9898 -221.63275 0 977400 -221.63806 -221.63806 5.3250182 9.2132666 9.359744 -2.5979561 -221.63806 0 977500 -221.63836 -221.63836 2.0997454 0.89969447 -3.3242787 8.7238204 -221.63836 0 977600 -221.63837 -221.63837 -0.038789867 -0.26734913 0.48721986 -0.33624034 -221.63837 0 977700 -221.63837 -221.63837 -0.028999392 0.30981647 0.037090743 -0.43390539 -221.63837 0 977800 -221.63837 -221.63837 -0.20171599 -0.26156325 -0.10174618 -0.24183854 -221.63837 0 977900 -221.63837 -221.63837 0.030751766 0.016049997 -0.011979827 0.088185128 -221.63837 0 978000 -221.63837 -221.63837 -0.0033407742 -0.006496498 0.006032036 -0.0095578605 -221.63837 0 978100 -221.63837 -221.63837 -0.00024898986 0.0012665411 -0.0025726135 0.00055910285 -221.63837 0 978161 -221.63837 -221.63837 2.0336938e-05 5.8909698e-05 5.9374125e-05 -5.7273008e-05 -221.63837 0 Loop time of 9.05715 on 1 procs for 812 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 = -221.632747222 -221.63837451 -221.63837451 Force two-norm initial, final = 1.06355 2.24389e-07 Force max component initial, final = 1.01495 1.31251e-07 Final line search alpha, max atom move = 1 1.31251e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5336 | 7.5336 | 7.5336 | 0.0 | 83.18 Neigh | 0.82415 | 0.82415 | 0.82415 | 0.0 | 9.10 Comm | 0.13353 | 0.13353 | 0.13353 | 0.0 | 1.47 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0018637 | 0.0018637 | 0.0018637 | 0.0 | 0.02 Other | | 0.5637 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 176 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 : 978161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978161 -221.75187 -221.75187 -121.42369 98.873144 33.06689 -496.21109 -221.75187 0 978200 -221.75809 -221.75809 -9.3883211 -23.919764 -3.6161579 -0.62904177 -221.75809 0 978300 -221.75862 -221.75862 1.4858022 0.094027658 1.5800634 2.7833157 -221.75862 0 978400 -221.75863 -221.75863 -0.63602027 -0.75585634 -0.9340579 -0.21814656 -221.75863 0 978500 -221.75863 -221.75863 -0.0094490814 -0.01079011 0.05334091 -0.070898044 -221.75863 0 978600 -221.75863 -221.75863 0.036227209 0.022534226 0.055997741 0.030149659 -221.75863 0 978700 -221.75863 -221.75863 0.00063384562 -0.00012566114 0.0026899885 -0.00066279049 -221.75863 0 978722 -221.75863 -221.75863 0.00013191084 -0.00021094133 0.00092990644 -0.00032323259 -221.75863 0 Loop time of 6.09908 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.7518739 -221.758634635 -221.758634635 Force two-norm initial, final = 1.14774 2.84605e-06 Force max component initial, final = 1.09684 2.05479e-06 Final line search alpha, max atom move = 1 2.05479e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0625 | 5.0625 | 5.0625 | 0.0 | 83.00 Neigh | 0.51679 | 0.51679 | 0.51679 | 0.0 | 8.47 Comm | 0.16199 | 0.16199 | 0.16199 | 0.0 | 2.66 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.02 Other | | 0.3565 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 142 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 : 978722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978722 -221.87872 -221.87872 -126.71019 91.778979 45.39608 -517.30563 -221.87872 0 978800 -221.88615 -221.88615 -1.1432565 0.62773644 -0.99441512 -3.0630909 -221.88615 0 978900 -221.88628 -221.88628 -0.27717894 -0.073827589 -0.24918384 -0.50852538 -221.88628 0 979000 -221.88628 -221.88628 -1.5409623 -1.6167825 -1.6940492 -1.312055 -221.88628 0 979100 -221.88628 -221.88628 0.015041846 0.023244822 0.055093049 -0.033212332 -221.88628 0 979200 -221.88628 -221.88628 2.461902e-05 0.00052285355 0.00030060624 -0.00074960274 -221.88628 0 979300 -221.88628 -221.88628 2.2372282e-07 3.6096303e-08 2.5851213e-07 3.7656002e-07 -221.88628 0 979400 -221.88628 -221.88628 -2.7530114e-09 -5.9068614e-10 -5.571347e-09 -2.097001e-09 -221.88628 0 979446 -221.88628 -221.88628 6.1159623e-10 6.624802e-10 5.2541425e-10 6.4689424e-10 -221.88628 0 Loop time of 7.43842 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 = -221.878717874 -221.886282139 -221.886282139 Force two-norm initial, final = 1.19412 4.50074e-12 Force max component initial, final = 1.14301 1.46289e-12 Final line search alpha, max atom move = 1 1.46289e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4617 | 6.4617 | 6.4617 | 0.0 | 86.87 Neigh | 0.29581 | 0.29581 | 0.29581 | 0.0 | 3.98 Comm | 0.20241 | 0.20241 | 0.20241 | 0.0 | 2.72 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0014615 | 0.0014615 | 0.0014615 | 0.0 | 0.02 Other | | 0.4769 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 95 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 : 979446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979446 -222.0085 -222.0085 -127.11239 75.792367 60.871638 -518.00118 -222.0085 0 979500 -222.01596 -222.01596 -7.7353004 -37.224048 -37.059931 51.078078 -222.01596 0 979600 -222.01631 -222.01631 -2.565332 2.7845468 -9.6277202 -0.8528226 -222.01631 0 979700 -222.01632 -222.01632 0.4061061 -1.0551462 0.59217889 1.6812856 -222.01632 0 979800 -222.01632 -222.01632 -0.24872409 -0.12817395 -0.24514835 -0.37284997 -222.01632 0 979900 -222.01632 -222.01632 0.028945469 0.015315643 0.066885753 0.0046350115 -222.01632 0 979989 -222.01632 -222.01632 0.00066826668 -0.010230143 0.0059661079 0.0062688346 -222.01632 0 Loop time of 6.03017 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.008502593 -222.016317769 -222.016317769 Force two-norm initial, final = 1.19394 3.55071e-05 Force max component initial, final = 1.14408 2.25815e-05 Final line search alpha, max atom move = 1 2.25815e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.87 | 4.87 | 4.87 | 0.0 | 80.76 Neigh | 0.63715 | 0.63715 | 0.63715 | 0.0 | 10.57 Comm | 0.1307 | 0.1307 | 0.1307 | 0.0 | 2.17 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.02 Other | | 0.3911 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 171 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 : 979989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979989 -222.13485 -222.13485 -121.45576 50.123943 79.704799 -494.19603 -222.13485 0 980000 -222.14013 -222.14013 116.9414 64.916347 38.599895 247.30796 -222.14013 0 980100 -222.14198 -222.14198 49.061305 66.184285 64.309737 16.689893 -222.14198 0 980200 -222.14217 -222.14217 -3.6372798 -3.7001092 -2.9481645 -4.2635658 -222.14217 0 980300 -222.14218 -222.14218 0.078915732 0.0036371466 0.0096979483 0.2234121 -222.14218 0 980400 -222.14218 -222.14218 0.035036686 0.0094023359 0.0085557209 0.087152003 -222.14218 0 980500 -222.14218 -222.14218 -0.0061447966 0.015584032 -0.023171862 -0.010846561 -222.14218 0 980600 -222.14218 -222.14218 -0.0011015127 -0.0009651495 -0.00046203063 -0.0018773579 -222.14218 0 980652 -222.14218 -222.14218 -2.1866134e-05 -0.0001574878 5.4829411e-05 3.705999e-05 -222.14218 0 Loop time of 7.54541 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 = -222.134852817 -222.142183547 -222.142183547 Force two-norm initial, final = 1.1401 3.80374e-07 Force max component initial, final = 1.09108 3.47514e-07 Final line search alpha, max atom move = 1 3.47514e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9857 | 5.9857 | 5.9857 | 0.0 | 79.33 Neigh | 0.91524 | 0.91524 | 0.91524 | 0.0 | 12.13 Comm | 0.19996 | 0.19996 | 0.19996 | 0.0 | 2.65 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.021717 | 0.021717 | 0.021717 | 0.0 | 0.29 Other | | 0.4226 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 252 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 : 980652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980652 -222.25021 -222.25021 -122.83162 -3.8845849 99.869844 -464.48011 -222.25021 0 980700 -222.25619 -222.25619 -29.715388 -56.142643 -13.05113 -19.952392 -222.25619 0 980800 -222.25659 -222.25659 0.93523419 2.2064544 2.1296822 -1.5304341 -222.25659 0 980900 -222.25659 -222.25659 -0.30113985 -0.066885274 -0.28489427 -0.55164001 -222.25659 0 981000 -222.25659 -222.25659 -0.25894337 -0.53607607 -0.30889961 0.068145561 -222.25659 0 981100 -222.25659 -222.25659 -0.058197661 -0.12143832 0.043045088 -0.096199752 -222.25659 0 981200 -222.25659 -222.25659 0.034428997 0.066707826 0.051842083 -0.015262918 -222.25659 0 981300 -222.25659 -222.25659 -0.0013478835 -0.0013548281 -0.0012028409 -0.0014859816 -222.25659 0 981400 -222.25659 -222.25659 -2.4079002e-05 0.0001568151 -0.00022588145 -3.1706533e-06 -222.25659 0 981500 -222.25659 -222.25659 -1.3032337e-07 1.2596047e-07 8.8625545e-07 -1.403186e-06 -222.25659 0 981600 -222.25659 -222.25659 2.3342873e-09 5.0529736e-09 2.9594099e-09 -1.0095216e-09 -222.25659 0 981608 -222.25659 -222.25659 -4.8497085e-09 -1.4639843e-08 -3.168809e-09 3.2595269e-09 -222.25659 0 Loop time of 9.8676 on 1 procs for 956 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.250214679 -222.256591634 -222.256591634 Force two-norm initial, final = 1.07508 3.69727e-11 Force max component initial, final = 1.0251 3.22959e-11 Final line search alpha, max atom move = 1 3.22959e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4258 | 8.4258 | 8.4258 | 0.0 | 85.39 Neigh | 0.45313 | 0.45313 | 0.45313 | 0.0 | 4.59 Comm | 0.19586 | 0.19586 | 0.19586 | 0.0 | 1.98 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.0020785 | 0.0020785 | 0.0020785 | 0.0 | 0.02 Other | | 0.7904 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 105 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981608 -222.34933 -222.34933 -113.59917 -51.063451 120.50009 -410.23417 -222.34933 0 981700 -222.35401 -222.35401 -0.093926068 -3.9995238 7.4990337 -3.7812882 -222.35401 0 981800 -222.35414 -222.35414 1.2767606 1.316853 2.8268987 -0.31346979 -222.35414 0 981900 -222.35415 -222.35415 -0.57221648 -0.77332321 0.4381158 -1.381442 -222.35415 0 982000 -222.35415 -222.35415 -0.022635459 0.18423466 -0.36648248 0.11434145 -222.35415 0 982100 -222.35415 -222.35415 0.027425631 0.028060287 0.02912781 0.025088798 -222.35415 0 982200 -222.35415 -222.35415 -0.037839345 -0.022797938 0.021074268 -0.11179437 -222.35415 0 982300 -222.35415 -222.35415 -0.0004668526 -0.0003984446 -0.00032573882 -0.00067637439 -222.35415 0 982399 -222.35415 -222.35415 1.5428091e-08 -7.6537821e-08 -5.6079277e-08 1.7890137e-07 -222.35415 0 Loop time of 8.62696 on 1 procs for 791 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.349325136 -222.354152799 -222.354152799 Force two-norm initial, final = 0.971309 4.48687e-10 Force max component initial, final = 0.905075 3.94766e-10 Final line search alpha, max atom move = 1 3.94766e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.269 | 7.269 | 7.269 | 0.0 | 84.26 Neigh | 0.61746 | 0.61746 | 0.61746 | 0.0 | 7.16 Comm | 0.18271 | 0.18271 | 0.18271 | 0.0 | 2.12 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.022032 | 0.022032 | 0.022032 | 0.0 | 0.26 Other | | 0.5355 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 199 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 : 982399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982399 -222.42693 -222.42693 -100.77543 -142.16077 144.44981 -304.61532 -222.42693 0 982400 -222.42713 -222.42713 61.26635 26.347191 111.47602 45.975835 -222.42713 0 982500 -222.42975 -222.42975 -2.0518948 -0.75502356 -0.93247665 -4.4681841 -222.42975 0 982600 -222.42977 -222.42977 2.4812441 2.4829984 1.871613 3.0891209 -222.42977 0 982700 -222.42977 -222.42977 -0.0053413389 -0.0041030847 -0.00093508497 -0.010985847 -222.42977 0 982779 -222.42977 -222.42977 0.00013307663 -0.00034240058 -0.00067165675 0.0014132872 -222.42977 0 Loop time of 4.17445 on 1 procs for 380 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.42693235 -222.429773224 -222.429773224 Force two-norm initial, final = 0.821891 7.87157e-06 Force max component initial, final = 0.671843 3.11739e-06 Final line search alpha, max atom move = 1 3.11739e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4606 | 3.4606 | 3.4606 | 0.0 | 82.90 Neigh | 0.38242 | 0.38242 | 0.38242 | 0.0 | 9.16 Comm | 0.092978 | 0.092978 | 0.092978 | 0.0 | 2.23 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.02 Other | | 0.2375 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 982779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982779 -222.47458 -222.47458 -44.971795 -135.71273 169.0797 -168.28235 -222.47458 0 982800 -222.47543 -222.47543 -6.3651226 14.045634 -4.5587483 -28.582253 -222.47543 0 982900 -222.47557 -222.47557 0.68421897 5.4729324 -1.1690032 -2.2512722 -222.47557 0 983000 -222.47558 -222.47558 3.1898434 1.3813096 5.9563946 2.231826 -222.47558 0 983100 -222.47558 -222.47558 0.12003487 0.021234436 0.061611932 0.27725825 -222.47558 0 983200 -222.47558 -222.47558 0.027114523 -0.0028559005 0.031899293 0.052300176 -222.47558 0 983300 -222.47558 -222.47558 0.19593907 0.050912472 0.21560282 0.32130191 -222.47558 0 983400 -222.47558 -222.47558 0.024425715 0.064700552 -0.031470694 0.040047288 -222.47558 0 983500 -222.47558 -222.47558 -0.014687793 -0.024230962 -0.0054534626 -0.014378954 -222.47558 0 983600 -222.47558 -222.47558 0.00064564771 0.00034395695 0.00094377635 0.00064920984 -222.47558 0 983691 -222.47558 -222.47558 -9.8314539e-05 -8.6215819e-05 -8.6775495e-05 -0.0001219523 -222.47558 0 Loop time of 9.47261 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 = -222.474575069 -222.475579202 -222.475579202 Force two-norm initial, final = 0.612154 3.812e-07 Force max component initial, final = 0.37282 2.68929e-07 Final line search alpha, max atom move = 1 2.68929e-07 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3024 | 8.3024 | 8.3024 | 0.0 | 87.65 Neigh | 0.25784 | 0.25784 | 0.25784 | 0.0 | 2.72 Comm | 0.21052 | 0.21052 | 0.21052 | 0.0 | 2.22 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.022284 | 0.022284 | 0.022284 | 0.0 | 0.24 Other | | 0.6792 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 106 Dangerous builds = 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 : 983691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983691 -222.49103 -222.49103 -15.511963 -171.91997 182.7081 -57.324014 -222.49103 0 983700 -222.49124 -222.49124 4.9683344 0.24032469 9.0308833 5.6337953 -222.49124 0 983800 -222.49128 -222.49128 0.31007136 1.0688794 -0.023318314 -0.11534705 -222.49128 0 983900 -222.49128 -222.49128 0.10836877 0.18078559 0.21419315 -0.069872422 -222.49128 0 984000 -222.49128 -222.49128 0.015091416 -0.0095069828 0.024736904 0.030044325 -222.49128 0 984100 -222.49128 -222.49128 0.0036583536 0.012508728 -0.0051236892 0.0035900219 -222.49128 0 984200 -222.49128 -222.49128 -0.0005190668 0.0028321051 -0.0008378372 -0.0035514683 -222.49128 0 984300 -222.49128 -222.49128 -1.8270495e-05 -5.791964e-06 -2.6323584e-05 -2.2695938e-05 -222.49128 0 984400 -222.49128 -222.49128 1.1931154e-08 -7.2861764e-06 7.7749319e-06 -4.52962e-07 -222.49128 0 984500 -222.49128 -222.49128 1.6195444e-08 -4.8615019e-09 5.51263e-08 -1.6784654e-09 -222.49128 0 984568 -222.49128 -222.49128 -5.7201223e-10 1.3232141e-09 -4.0232191e-09 9.8396832e-10 -222.49128 0 Loop time of 8.77767 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.491026741 -222.491282346 -222.491282346 Force two-norm initial, final = 0.568454 2.13086e-11 Force max component initial, final = 0.402826 8.8669e-12 Final line search alpha, max atom move = 1 8.8669e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8646 | 7.8646 | 7.8646 | 0.0 | 89.60 Neigh | 0.096475 | 0.096475 | 0.096475 | 0.0 | 1.10 Comm | 0.13157 | 0.13157 | 0.13157 | 0.0 | 1.50 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.022105 | 0.022105 | 0.022105 | 0.0 | 0.25 Other | | 0.6626 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 24 Dangerous builds = 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 : 984568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984568 -222.48078 -222.48078 10.513561 -194.8656 187.36505 39.041229 -222.48078 0 984600 -222.48098 -222.48098 -0.80252618 -3.6368032 1.2910716 -0.061847014 -222.48098 0 984700 -222.48099 -222.48099 0.65796498 1.1052646 0.37964663 0.4889837 -222.48099 0 984800 -222.48099 -222.48099 0.014833026 0.16060812 -0.1959461 0.079837058 -222.48099 0 984900 -222.48099 -222.48099 0.0037447218 -0.026953538 0.025891314 0.012296389 -222.48099 0 985000 -222.48099 -222.48099 0.0078347881 0.011355964 0.02213331 -0.0099849098 -222.48099 0 985100 -222.48099 -222.48099 9.2025574e-05 0.00020440388 0.00018457804 -0.00011290521 -222.48099 0 985200 -222.48099 -222.48099 1.1502495e-06 5.1809745e-06 -4.219537e-06 2.4893111e-06 -222.48099 0 985259 -222.48099 -222.48099 -2.9413873e-07 -2.7044406e-07 -2.7956979e-07 -3.3240233e-07 -222.48099 0 Loop time of 6.90236 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.480780249 -222.480989204 -222.480989204 Force two-norm initial, final = 0.602689 1.50336e-09 Force max component initial, final = 0.429614 7.32822e-10 Final line search alpha, max atom move = 1 7.32822e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3448 | 6.3448 | 6.3448 | 0.0 | 91.92 Neigh | 0.072522 | 0.072522 | 0.072522 | 0.0 | 1.05 Comm | 0.15686 | 0.15686 | 0.15686 | 0.0 | 2.27 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0013344 | 0.0013344 | 0.0013344 | 0.0 | 0.02 Other | | 0.3266 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 985259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985259 -222.45096 -222.45096 30.291742 -202.45301 182.3573 110.97094 -222.45096 0 985300 -222.45146 -222.45146 5.8935994 22.389758 9.8164558 -14.525416 -222.45146 0 985400 -222.45148 -222.45148 -0.1383385 0.34126692 -0.2436994 -0.512583 -222.45148 0 985500 -222.45148 -222.45148 -0.03064541 0.16610317 0.023837146 -0.28187655 -222.45148 0 985600 -222.45148 -222.45148 0.0097262092 0.0095578456 -0.017636726 0.037257508 -222.45148 0 985630 -222.45148 -222.45148 0.0083446947 0.0087988628 0.0083526738 0.0078825474 -222.45148 0 Loop time of 3.8572 on 1 procs for 371 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.450958652 -222.451476923 -222.451476923 Force two-norm initial, final = 0.651469 3.27145e-05 Force max component initial, final = 0.446353 1.94075e-05 Final line search alpha, max atom move = 1 1.94075e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.349 | 3.349 | 3.349 | 0.0 | 86.83 Neigh | 0.14968 | 0.14968 | 0.14968 | 0.0 | 3.88 Comm | 0.073289 | 0.073289 | 0.073289 | 0.0 | 1.90 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.02 Other | | 0.2843 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 985630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985630 -222.40968 -222.40968 42.5171 -195.25049 168.59886 154.20293 -222.40968 0 985700 -222.41048 -222.41048 0.1700406 -0.49594634 1.2482839 -0.24221575 -222.41048 0 985800 -222.4105 -222.4105 -0.02640258 0.42000697 -0.063441578 -0.43577313 -222.4105 0 985900 -222.4105 -222.4105 -0.038816298 -0.14272345 -0.055139889 0.081414442 -222.4105 0 986000 -222.4105 -222.4105 0.02664686 0.023803325 0.025875304 0.030261951 -222.4105 0 986100 -222.4105 -222.4105 0.011891567 0.0039782407 0.0064925298 0.025203931 -222.4105 0 986199 -222.4105 -222.4105 -7.4263373e-05 -6.2769058e-05 -6.6944969e-05 -9.3076093e-05 -222.4105 0 Loop time of 5.88595 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.409680583 -222.410503244 -222.410503244 Force two-norm initial, final = 0.667859 3.91294e-07 Force max component initial, final = 0.430504 2.05206e-07 Final line search alpha, max atom move = 1 2.05206e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9924 | 4.9924 | 4.9924 | 0.0 | 84.82 Neigh | 0.34374 | 0.34374 | 0.34374 | 0.0 | 5.84 Comm | 0.15867 | 0.15867 | 0.15867 | 0.0 | 2.70 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.02 Other | | 0.3899 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 986199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986199 -222.36476 -222.36476 53.795129 -166.74208 156.22198 171.90549 -222.36476 0 986200 -222.3649 -222.3649 -47.063216 -57.374199 -13.107233 -70.708215 -222.3649 0 986300 -222.36579 -222.36579 -0.771719 -0.53793608 0.13973955 -1.9169605 -222.36579 0 986400 -222.36579 -222.36579 -0.14570272 0.92226063 -1.7715236 0.4121548 -222.36579 0 986500 -222.36579 -222.36579 0.10162577 -0.21386516 0.29162417 0.22711829 -222.36579 0 986600 -222.36579 -222.36579 -0.019458345 -0.036764791 -0.016659931 -0.0049503122 -222.36579 0 986700 -222.36579 -222.36579 0.0041394912 0.0046556287 -0.0019345293 0.0096973741 -222.36579 0 986800 -222.36579 -222.36579 3.1148457e-05 0.00022720585 9.846524e-06 -0.000143607 -222.36579 0 986900 -222.36579 -222.36579 -1.03902e-05 -9.363883e-06 -5.6716843e-06 -1.6135032e-05 -222.36579 0 987000 -222.36579 -222.36579 5.4612374e-09 8.335235e-09 -1.964353e-08 2.7692007e-08 -222.36579 0 987042 -222.36579 -222.36579 -2.9583903e-08 -6.0694099e-08 1.329716e-08 -4.135477e-08 -222.36579 0 Loop time of 8.56205 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.36475718 -222.365790126 -222.365790126 Force two-norm initial, final = 0.637204 1.65398e-10 Force max component initial, final = 0.379069 1.33895e-10 Final line search alpha, max atom move = 1 1.33895e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4386 | 7.4386 | 7.4386 | 0.0 | 86.88 Neigh | 0.20903 | 0.20903 | 0.20903 | 0.0 | 2.44 Comm | 0.33134 | 0.33134 | 0.33134 | 0.0 | 3.87 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0016727 | 0.0016727 | 0.0016727 | 0.0 | 0.02 Other | | 0.5811 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 987042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987042 -222.32366 -222.32366 50.252469 -137.84505 127.80025 160.80221 -222.32366 0 987100 -222.32444 -222.32444 -0.94135552 0.39717089 2.31207 -5.5333075 -222.32444 0 987200 -222.32446 -222.32446 0.55585085 0.2887981 0.66481453 0.7139399 -222.32446 0 987300 -222.32446 -222.32446 -0.1715225 -0.24961548 0.016625223 -0.28157723 -222.32446 0 987400 -222.32446 -222.32446 -0.37725867 -0.095096935 -0.36915742 -0.66752167 -222.32446 0 987500 -222.32446 -222.32446 -0.091660217 -0.00963337 0.038571233 -0.30391851 -222.32446 0 987600 -222.32446 -222.32446 -0.096033123 -0.027810199 -0.051068029 -0.20922114 -222.32446 0 987700 -222.32446 -222.32446 -0.13682242 -0.05566094 -0.060841694 -0.29396463 -222.32446 0 987800 -222.32446 -222.32446 -0.062116951 -0.014383652 -0.042873275 -0.12909393 -222.32446 0 987900 -222.32446 -222.32446 0.019072024 0.022675093 0.018630274 0.015910705 -222.32446 0 988000 -222.32446 -222.32446 -0.0011278764 -0.0038038522 0.0032001913 -0.0027799685 -222.32446 0 988100 -222.32446 -222.32446 2.1987396e-07 -3.0895178e-07 1.5092963e-06 -5.4072262e-07 -222.32446 0 988169 -222.32446 -222.32446 -4.8976129e-09 -4.8169742e-09 -3.4419473e-09 -6.4339171e-09 -222.32446 0 Loop time of 11.3999 on 1 procs for 1127 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.323657111 -222.324463513 -222.324463513 Force two-norm initial, final = 0.552334 2.47237e-11 Force max component initial, final = 0.354648 1.41892e-11 Final line search alpha, max atom move = 1 1.41892e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.169 | 10.169 | 10.169 | 0.0 | 89.20 Neigh | 0.23443 | 0.23443 | 0.23443 | 0.0 | 2.06 Comm | 0.11436 | 0.11436 | 0.11436 | 0.0 | 1.00 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.063323 | 0.063323 | 0.063323 | 0.0 | 0.56 Other | | 0.8187 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 988169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988169 -222.29132 -222.29132 61.518875 -81.298786 97.342192 168.51322 -222.29132 0 988200 -222.29195 -222.29195 -10.037682 -12.369574 2.3360614 -20.079534 -222.29195 0 988300 -222.29201 -222.29201 -0.33425834 -1.4155911 0.67827818 -0.26546208 -222.29201 0 988400 -222.29201 -222.29201 -0.073460164 -0.31411599 0.15525518 -0.061519682 -222.29201 0 988500 -222.29201 -222.29201 -0.097764191 -0.10657103 0.046427417 -0.23314896 -222.29201 0 988600 -222.29201 -222.29201 0.00083744437 0.011149499 -0.0076781595 -0.00095900647 -222.29201 0 988700 -222.29201 -222.29201 4.4094419e-05 -0.0011311161 0.0012485918 1.480757e-05 -222.29201 0 988760 -222.29201 -222.29201 -9.3748193e-06 0.00033653479 0.00037512702 -0.00073978627 -222.29201 0 Loop time of 6.09537 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.291320499 -222.292011286 -222.292011286 Force two-norm initial, final = 0.471268 1.97895e-06 Force max component initial, final = 0.3717 1.63174e-06 Final line search alpha, max atom move = 1 1.63174e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.297 | 5.297 | 5.297 | 0.0 | 86.90 Neigh | 0.23708 | 0.23708 | 0.23708 | 0.0 | 3.89 Comm | 0.18765 | 0.18765 | 0.18765 | 0.0 | 3.08 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.02 Other | | 0.3723 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988760 -222.27032 -222.27032 42.862949 -60.251089 79.769549 109.07039 -222.27032 0 988800 -222.27062 -222.27062 -0.18770462 1.7560382 2.877833 -5.196985 -222.27062 0 988900 -222.27064 -222.27064 -0.73330028 2.3579241 -2.039147 -2.518678 -222.27064 0 989000 -222.27064 -222.27064 -0.11380441 -0.091718403 0.01044841 -0.26014325 -222.27064 0 989100 -222.27064 -222.27064 -0.019400134 -0.099330229 0.046429107 -0.0052992807 -222.27064 0 989200 -222.27064 -222.27064 -0.0013039983 0.002370231 0.0058357835 -0.012118009 -222.27064 0 989300 -222.27064 -222.27064 -0.00024171434 1.0993264e-05 -0.00054970954 -0.00018642675 -222.27064 0 989399 -222.27064 -222.27064 5.0967334e-07 4.9101998e-07 6.7399674e-07 3.640033e-07 -222.27064 0 Loop time of 6.48789 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.270316335 -222.270639832 -222.270639832 Force two-norm initial, final = 0.330497 2.48823e-09 Force max component initial, final = 0.240619 1.48692e-09 Final line search alpha, max atom move = 1 1.48692e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7641 | 5.7641 | 5.7641 | 0.0 | 88.84 Neigh | 0.12788 | 0.12788 | 0.12788 | 0.0 | 1.97 Comm | 0.12372 | 0.12372 | 0.12372 | 0.0 | 1.91 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.041968 | 0.041968 | 0.041968 | 0.0 | 0.65 Other | | 0.43 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 48 Dangerous builds = 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 : 989399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989399 -222.26112 -222.26112 9.8511849 -34.079222 24.918902 38.713875 -222.26112 0 989400 -222.26112 -222.26112 -9.4494708 -11.837724 -2.8935438 -13.617144 -222.26112 0 989500 -222.26117 -222.26117 -0.57980742 -0.55205861 -0.78496552 -0.40239814 -222.26117 0 989600 -222.26117 -222.26117 0.0051217329 0.0080896636 -0.018134749 0.025410284 -222.26117 0 989700 -222.26117 -222.26117 0.0017888159 0.0085961913 -0.0084606666 0.0052309231 -222.26117 0 989714 -222.26117 -222.26117 0.0022085127 -0.012346714 0.0083719662 0.010600287 -222.26117 0 Loop time of 3.19209 on 1 procs for 315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.261115567 -222.261169524 -222.261169524 Force two-norm initial, final = 0.128403 4.41047e-05 Force max component initial, final = 0.0854153 2.72429e-05 Final line search alpha, max atom move = 1 2.72429e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.873 | 2.873 | 2.873 | 0.0 | 90.00 Neigh | 0.05213 | 0.05213 | 0.05213 | 0.0 | 1.63 Comm | 0.049075 | 0.049075 | 0.049075 | 0.0 | 1.54 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.02 Other | | 0.2171 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 989714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989714 -222.26393 -222.26393 -2.5977118 7.5822783 -4.7197889 -10.655625 -222.26393 0 989800 -222.26394 -222.26394 -1.0604862 -0.93279759 -1.0035046 -1.2451563 -222.26394 0 989900 -222.26394 -222.26394 -0.29842374 -0.107204 -0.19822571 -0.5898415 -222.26394 0 990000 -222.26394 -222.26394 -0.31684383 -0.24177561 -0.46927612 -0.23947977 -222.26394 0 990100 -222.26394 -222.26394 -0.28255593 -0.24434034 -0.32207836 -0.28124909 -222.26394 0 990200 -222.26394 -222.26394 -0.0030528721 0.0016563176 0.0082839096 -0.019098843 -222.26394 0 990300 -222.26394 -222.26394 -0.0017396929 0.0072155178 -0.013013058 0.00057846128 -222.26394 0 990400 -222.26394 -222.26394 -0.00090117553 -0.00022008707 0.0016267586 -0.0041101981 -222.26394 0 990500 -222.26394 -222.26394 -2.9148821e-08 -1.8159881e-07 1.2376794e-07 -2.9615595e-08 -222.26394 0 990600 -222.26394 -222.26394 1.8179107e-08 1.9306256e-08 3.2892901e-08 2.3381622e-09 -222.26394 0 990643 -222.26394 -222.26394 1.0588538e-09 4.0851217e-10 2.8255341e-09 -5.7484847e-11 -222.26394 0 Loop time of 9.16175 on 1 procs for 929 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.263932802 -222.263941664 -222.263941664 Force two-norm initial, final = 0.0320028 2.09849e-11 Force max component initial, final = 0.0235103 6.23419e-12 Final line search alpha, max atom move = 1 6.23419e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1163 | 8.1163 | 8.1163 | 0.0 | 88.59 Neigh | 0.0213 | 0.0213 | 0.0213 | 0.0 | 0.23 Comm | 0.24809 | 0.24809 | 0.24809 | 0.0 | 2.71 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0019867 | 0.0019867 | 0.0019867 | 0.0 | 0.02 Other | | 0.7737 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 990643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990643 -222.27903 -222.27903 -8.3326536 49.329866 -32.728072 -41.599754 -222.27903 0 990700 -222.27912 -222.27912 -0.073382722 -0.8800127 0.9211807 -0.26131616 -222.27912 0 990800 -222.27912 -222.27912 -0.10343141 -0.23898991 0.28761542 -0.35891975 -222.27912 0 990900 -222.27912 -222.27912 0.55938282 0.5691707 0.80906667 0.2999111 -222.27912 0 991000 -222.27912 -222.27912 -0.98477778 -0.74221682 -0.62984418 -1.5822723 -222.27912 0 991100 -222.27912 -222.27912 -0.00062172675 -0.0015030059 0.00021747117 -0.00057964555 -222.27912 0 991200 -222.27912 -222.27912 -8.9172895e-05 -7.749171e-05 -4.049229e-05 -0.00014953469 -222.27912 0 991300 -222.27912 -222.27912 -2.919789e-06 1.8062747e-05 -2.4831767e-05 -1.9903471e-06 -222.27912 0 991400 -222.27912 -222.27912 -2.6273133e-07 -8.8733472e-08 -1.1933309e-07 -5.8012743e-07 -222.27912 0 991441 -222.27912 -222.27912 -1.4514124e-08 -1.6083819e-08 -1.8816591e-08 -8.6419607e-09 -222.27912 0 Loop time of 7.93927 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.279032088 -222.279117177 -222.279117177 Force two-norm initial, final = 0.162567 6.52864e-11 Force max component initial, final = 0.10884 4.15172e-11 Final line search alpha, max atom move = 1 4.15172e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1793 | 7.1793 | 7.1793 | 0.0 | 90.43 Neigh | 0.094815 | 0.094815 | 0.094815 | 0.0 | 1.19 Comm | 0.12066 | 0.12066 | 0.12066 | 0.0 | 1.52 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.022 | 0.022 | 0.022 | 0.0 | 0.28 Other | | 0.5223 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 991441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991441 -222.30559 -222.30559 -6.3000892 95.398047 -34.396758 -79.901557 -222.30559 0 991500 -222.30585 -222.30585 1.390618 6.7465252 2.2097947 -4.784466 -222.30585 0 991600 -222.30586 -222.30586 -0.2336046 -0.26656898 -0.074882608 -0.35936222 -222.30586 0 991700 -222.30586 -222.30586 0.2435941 0.32863919 0.17870461 0.22343848 -222.30586 0 991800 -222.30586 -222.30586 0.015658318 0.044986855 0.037236441 -0.035248343 -222.30586 0 991900 -222.30586 -222.30586 -0.0056178973 0.074421329 0.040975432 -0.13225045 -222.30586 0 992000 -222.30586 -222.30586 0.07040869 0.042229121 0.076006022 0.092990927 -222.30586 0 992100 -222.30586 -222.30586 -0.021911647 -0.034854866 -0.034067588 0.0031875135 -222.30586 0 992200 -222.30586 -222.30586 -0.00067500016 -0.0049658912 0.0094408015 -0.0064999108 -222.30586 0 992300 -222.30586 -222.30586 -8.6069506e-06 1.8187017e-05 6.3945773e-05 -0.00010795364 -222.30586 0 992347 -222.30586 -222.30586 5.6391383e-07 -2.2579612e-07 1.4360433e-06 4.8149433e-07 -222.30586 0 Loop time of 9.18112 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.305591791 -222.305859281 -222.305859281 Force two-norm initial, final = 0.289399 3.42619e-09 Force max component initial, final = 0.210478 3.16846e-09 Final line search alpha, max atom move = 1 3.16846e-09 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9359 | 7.9359 | 7.9359 | 0.0 | 86.44 Neigh | 0.31544 | 0.31544 | 0.31544 | 0.0 | 3.44 Comm | 0.17988 | 0.17988 | 0.17988 | 0.0 | 1.96 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.0019627 | 0.0019627 | 0.0019627 | 0.0 | 0.02 Other | | 0.7476 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 992347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992347 -222.34144 -222.34144 -50.01267 103.34363 -111.65262 -141.72902 -222.34144 0 992400 -222.34205 -222.34205 5.9337766 13.842843 -1.2505444 5.2090312 -222.34205 0 992500 -222.34208 -222.34208 -0.2142805 -0.35366126 -0.2582059 -0.030974322 -222.34208 0 992600 -222.34208 -222.34208 -0.049872909 -0.021099627 -0.049843742 -0.078675359 -222.34208 0 992700 -222.34208 -222.34208 0.026041042 0.19731175 -0.19456924 0.075380618 -222.34208 0 992800 -222.34208 -222.34208 0.0003007156 0.0019599405 -0.0021980795 0.0011402859 -222.34208 0 992900 -222.34208 -222.34208 -0.00025324513 -0.0014022068 -0.00058912192 0.0012315933 -222.34208 0 993000 -222.34208 -222.34208 -1.3128115e-05 -2.9846436e-05 -3.9479488e-06 -5.5899615e-06 -222.34208 0 993100 -222.34208 -222.34208 3.5865993e-06 3.0413565e-06 2.7688132e-06 4.9496283e-06 -222.34208 0 993134 -222.34208 -222.34208 -1.884746e-07 -1.8694833e-07 -1.5074965e-07 -2.2772581e-07 -222.34208 0 Loop time of 7.97808 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 = -222.3414385 -222.342082657 -222.342082657 Force two-norm initial, final = 0.464957 7.30584e-10 Force max component initial, final = 0.312692 5.0244e-10 Final line search alpha, max atom move = 1 5.0244e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0127 | 7.0127 | 7.0127 | 0.0 | 87.90 Neigh | 0.29169 | 0.29169 | 0.29169 | 0.0 | 3.66 Comm | 0.17085 | 0.17085 | 0.17085 | 0.0 | 2.14 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0016527 | 0.0016527 | 0.0016527 | 0.0 | 0.02 Other | | 0.5009 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 63 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993134 -222.38272 -222.38272 -48.033303 144.40109 -130.56047 -157.94053 -222.38272 0 993200 -222.38353 -222.38353 0.3208301 0.39401498 -2.076082 2.6445573 -222.38353 0 993300 -222.38355 -222.38355 0.10922972 -0.12968275 -0.75014898 1.2075209 -222.38355 0 993400 -222.38355 -222.38355 0.20516263 0.37647735 0.014460387 0.22455015 -222.38355 0 993500 -222.38355 -222.38355 -0.031403489 0.013721852 -0.1144583 0.0065259859 -222.38355 0 993600 -222.38355 -222.38355 -0.012236704 -0.012363767 -0.015615105 -0.008731238 -222.38355 0 993700 -222.38355 -222.38355 -0.0030296835 -0.0051071073 -0.0016740654 -0.0023078776 -222.38355 0 993800 -222.38355 -222.38355 -5.6926554e-06 2.758704e-05 -4.4903572e-05 2.3856582e-07 -222.38355 0 993900 -222.38355 -222.38355 -9.347961e-11 -7.5191601e-08 -6.1568679e-08 1.3647984e-07 -222.38355 0 993956 -222.38355 -222.38355 2.889825e-10 -5.1860542e-10 9.844099e-10 4.0114303e-10 -222.38355 0 Loop time of 8.33259 on 1 procs for 822 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.382717149 -222.383549472 -222.383549472 Force two-norm initial, final = 0.55952 3.12974e-12 Force max component initial, final = 0.348416 2.17174e-12 Final line search alpha, max atom move = 1 2.17174e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3298 | 7.3298 | 7.3298 | 0.0 | 87.97 Neigh | 0.29344 | 0.29344 | 0.29344 | 0.0 | 3.52 Comm | 0.20932 | 0.20932 | 0.20932 | 0.0 | 2.51 Output | 0.021067 | 0.021067 | 0.021067 | 0.0 | 0.25 Modify | 0.0016766 | 0.0016766 | 0.0016766 | 0.0 | 0.02 Other | | 0.4773 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993956 -222.42458 -222.42458 -34.44221 172.68471 -138.39993 -137.61142 -222.42458 0 994000 -222.42531 -222.42531 -4.6315968 -3.8773554 -9.220496 -0.7969389 -222.42531 0 994100 -222.42535 -222.42535 -3.0034029 -4.9156843 -5.6089121 1.5143878 -222.42535 0 994200 -222.42535 -222.42535 0.39755413 0.25328322 0.14739801 0.79198118 -222.42535 0 994300 -222.42535 -222.42535 0.31587204 0.28603152 0.55672108 0.10486352 -222.42535 0 994390 -222.42535 -222.42535 -0.0002372753 0.0010175131 -0.00039965907 -0.0013296799 -222.42535 0 Loop time of 4.56459 on 1 procs for 434 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.424575207 -222.425353639 -222.425353639 Force two-norm initial, final = 0.580808 9.00374e-06 Force max component initial, final = 0.380896 2.93314e-06 Final line search alpha, max atom move = 1 2.93314e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8782 | 3.8782 | 3.8782 | 0.0 | 84.96 Neigh | 0.28339 | 0.28339 | 0.28339 | 0.0 | 6.21 Comm | 0.040127 | 0.040127 | 0.040127 | 0.0 | 0.88 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.021277 | 0.021277 | 0.021277 | 0.0 | 0.47 Other | | 0.3414 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994390 -222.46081 -222.46081 -8.0999683 216.49165 -148.22639 -92.56517 -222.46081 0 994400 -222.46124 -222.46124 -14.466453 -6.510207 -19.655026 -17.234127 -222.46124 0 994500 -222.46136 -222.46136 -0.7021362 -3.9853777 1.10488 0.77408915 -222.46136 0 994600 -222.46137 -222.46137 0.74780768 0.046027788 0.09089997 2.1064953 -222.46137 0 994700 -222.46137 -222.46137 -0.22638568 -0.37414161 0.37174557 -0.67676101 -222.46137 0 994800 -222.46137 -222.46137 0.025446223 -0.049095444 0.0290241 0.096410014 -222.46137 0 994900 -222.46137 -222.46137 -0.028923157 -0.010611365 -0.054244733 -0.021913373 -222.46137 0 995000 -222.46137 -222.46137 -0.00083259555 0.00064082178 0.0017252076 -0.0048638161 -222.46137 0 995100 -222.46137 -222.46137 -1.0975467e-05 -0.0011086257 0.0011035655 -2.7866179e-05 -222.46137 0 995200 -222.46137 -222.46137 1.5323242e-09 2.0936036e-09 3.0229778e-09 -5.1960883e-10 -222.46137 0 995300 -222.46137 -222.46137 1.9815211e-08 2.9485105e-08 5.9532478e-09 2.4007278e-08 -222.46137 0 995400 -222.46137 -222.46137 -8.0847776e-10 -1.2907263e-09 -1.6023211e-09 4.6761419e-10 -222.46137 0 995417 -222.46137 -222.46137 1.7429768e-10 9.6169015e-10 4.1503513e-11 -4.8030064e-10 -222.46137 0 Loop time of 10.4261 on 1 procs for 1027 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.460807125 -222.461372406 -222.461372406 Force two-norm initial, final = 0.617282 2.60926e-12 Force max component initial, final = 0.477481 2.12014e-12 Final line search alpha, max atom move = 1 2.12014e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2795 | 9.2795 | 9.2795 | 0.0 | 89.00 Neigh | 0.28693 | 0.28693 | 0.28693 | 0.0 | 2.75 Comm | 0.15606 | 0.15606 | 0.15606 | 0.0 | 1.50 Output | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.00 Modify | 0.018286 | 0.018286 | 0.018286 | 0.0 | 0.18 Other | | 0.6849 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 80 Dangerous builds = 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 : 995417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995417 -222.48377 -222.48377 5.0527342 218.71967 -160.52981 -43.031666 -222.48377 0 995500 -222.48404 -222.48404 1.2015837 1.0462948 1.6113853 0.94707106 -222.48404 0 995600 -222.48404 -222.48404 0.071276606 0.67735342 -0.92914974 0.46562615 -222.48404 0 995700 -222.48404 -222.48404 -0.31514951 -0.77398432 0.090174393 -0.26163861 -222.48404 0 995800 -222.48404 -222.48404 0.037440838 0.066327993 0.0039227862 0.042071734 -222.48404 0 995900 -222.48404 -222.48404 -0.0006466927 -0.0022048188 -0.0011277332 0.0013924739 -222.48404 0 996000 -222.48404 -222.48404 4.231158e-05 0.00011166497 7.2593907e-06 8.0103788e-06 -222.48404 0 996089 -222.48404 -222.48404 -1.3510519e-06 2.9670004e-06 -1.270031e-05 5.6801542e-06 -222.48404 0 Loop time of 6.70054 on 1 procs for 672 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.483766277 -222.48404448 -222.48404448 Force two-norm initial, final = 0.607176 3.15428e-08 Force max component initial, final = 0.482369 2.80184e-08 Final line search alpha, max atom move = 1 2.80184e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0155 | 6.0155 | 6.0155 | 0.0 | 89.78 Neigh | 0.14182 | 0.14182 | 0.14182 | 0.0 | 2.12 Comm | 0.14041 | 0.14041 | 0.14041 | 0.0 | 2.10 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.02 Other | | 0.4013 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 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 : 996089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996089 -222.48501 -222.48501 -0.90455182 181.61538 -180.46258 -3.8664614 -222.48501 0 996100 -222.48516 -222.48516 1.4891331 2.486422 2.2140331 -0.23305582 -222.48516 0 996200 -222.48516 -222.48516 0.31769753 0.38653152 0.97583811 -0.40927704 -222.48516 0 996300 -222.48517 -222.48517 -0.93198157 -1.0503131 -0.28020024 -1.4654313 -222.48517 0 996400 -222.48517 -222.48517 0.10309887 0.4812339 0.37188735 -0.54382464 -222.48517 0 996500 -222.48517 -222.48517 -0.049655936 -0.30516705 0.24526286 -0.089063614 -222.48517 0 996600 -222.48517 -222.48517 -0.0017251888 -0.00053528187 -0.0005280601 -0.0041122246 -222.48517 0 996700 -222.48517 -222.48517 -0.00067416036 -0.00084941207 9.8670801e-05 -0.0012717398 -222.48517 0 996800 -222.48517 -222.48517 -2.94983e-06 -2.491178e-06 -3.3969257e-06 -2.9613862e-06 -222.48517 0 996900 -222.48517 -222.48517 -6.6649328e-09 -1.4135414e-08 -4.7736916e-09 -1.0856925e-09 -222.48517 0 996946 -222.48517 -222.48517 -2.3460695e-10 -2.1250516e-10 -1.9214793e-10 -2.9916776e-10 -222.48517 0 Loop time of 8.39581 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 = -222.485012153 -222.485166085 -222.485166085 Force two-norm initial, final = 0.564907 1.5385e-12 Force max component initial, final = 0.400543 6.598e-13 Final line search alpha, max atom move = 1 6.598e-13 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6745 | 7.6745 | 7.6745 | 0.0 | 91.41 Neigh | 0.0036707 | 0.0036707 | 0.0036707 | 0.0 | 0.04 Comm | 0.17011 | 0.17011 | 0.17011 | 0.0 | 2.03 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.0016947 | 0.0016947 | 0.0016947 | 0.0 | 0.02 Other | | 0.5455 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 996946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996946 -222.45869 -222.45869 -1.1115977 130.97677 -192.84623 58.534663 -222.45869 0 997000 -222.45899 -222.45899 1.7273749 -0.058299675 2.8040649 2.4363596 -222.45899 0 997100 -222.45899 -222.45899 0.63165746 0.45293804 0.89020197 0.55183237 -222.45899 0 997200 -222.45899 -222.45899 0.33004246 -0.29974576 1.0022179 0.28765522 -222.45899 0 997300 -222.45899 -222.45899 -0.1141623 -0.028944531 -0.2141654 -0.099376957 -222.45899 0 997400 -222.45899 -222.45899 -0.038378281 -0.031790922 -0.062071149 -0.021272772 -222.45899 0 997500 -222.45899 -222.45899 0.0094027333 0.0068667561 -0.00047475745 0.021816201 -222.45899 0 997505 -222.45899 -222.45899 0.011143679 -0.0016308789 0.02266789 0.012394026 -222.45899 0 Loop time of 5.6273 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 = -222.458688444 -222.458991287 -222.458991287 Force two-norm initial, final = 0.532441 5.77686e-05 Force max component initial, final = 0.42531 5.00087e-05 Final line search alpha, max atom move = 1 5.00087e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9161 | 4.9161 | 4.9161 | 0.0 | 87.36 Neigh | 0.14452 | 0.14452 | 0.14452 | 0.0 | 2.57 Comm | 0.083354 | 0.083354 | 0.083354 | 0.0 | 1.48 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.02 Other | | 0.482 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997505 -222.40207 -222.40207 28.857644 93.498465 -181.94171 175.01618 -222.40207 0 997600 -222.40337 -222.40337 2.0688518 6.1868909 0.95946406 -0.93979964 -222.40337 0 997700 -222.40341 -222.40341 -4.4219552 -6.6607048 -1.5315965 -5.0735643 -222.40341 0 997800 -222.40341 -222.40341 0.80682283 1.2680949 0.52330507 0.62906856 -222.40341 0 997900 -222.40341 -222.40341 0.45483234 0.54800364 0.27976811 0.53672527 -222.40341 0 998000 -222.40341 -222.40341 -0.065102495 0.065439477 0.10728329 -0.36803025 -222.40341 0 998100 -222.40341 -222.40341 -0.0082785724 -0.012322354 -0.015877066 0.0033637022 -222.40341 0 998200 -222.40341 -222.40341 0.012324245 0.0099963032 0.016707122 0.01026931 -222.40341 0 998300 -222.40341 -222.40341 -2.7563093e-07 -1.0593407e-06 2.7306071e-06 -2.4981592e-06 -222.40341 0 998400 -222.40341 -222.40341 -5.5001508e-10 -9.8677749e-10 1.4880374e-10 -8.1207148e-10 -222.40341 0 998500 -222.40341 -222.40341 -2.0404807e-09 5.6130654e-09 -9.0973091e-09 -2.6371983e-09 -222.40341 0 998543 -222.40341 -222.40341 1.3609039e-11 3.8099773e-10 3.1686073e-10 -6.5703134e-10 -222.40341 0 Loop time of 10.7351 on 1 procs for 1038 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.402068771 -222.403407993 -222.403407993 Force two-norm initial, final = 0.604636 4.18526e-12 Force max component initial, final = 0.40126 1.44885e-12 Final line search alpha, max atom move = 1 1.44885e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3487 | 9.3487 | 9.3487 | 0.0 | 87.09 Neigh | 0.41547 | 0.41547 | 0.41547 | 0.0 | 3.87 Comm | 0.31395 | 0.31395 | 0.31395 | 0.0 | 2.92 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0020533 | 0.0020533 | 0.0020533 | 0.0 | 0.02 Other | | 0.6546 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 998543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998543 -222.31794 -222.31794 84.27266 97.316488 -161.2575 316.75899 -222.31794 0 998600 -222.32107 -222.32107 -1.3308276 -9.8378494 1.4009484 4.4444183 -222.32107 0 998700 -222.32114 -222.32114 -0.71415327 -0.37288925 0.27164815 -2.0412187 -222.32114 0 998800 -222.32114 -222.32114 0.9564615 2.6946997 0.28614544 -0.11146066 -222.32114 0 998900 -222.32115 -222.32115 -1.0584047 -1.716801 0.24812376 -1.7065369 -222.32115 0 999000 -222.32115 -222.32115 0.15794918 -0.100276 0.21830648 0.35581705 -222.32115 0 999100 -222.32115 -222.32115 0.034867978 -0.01326167 0.073740153 0.044125451 -222.32115 0 999200 -222.32115 -222.32115 0.041633057 0.039424274 0.09648203 -0.011007133 -222.32115 0 999300 -222.32115 -222.32115 0.0030722532 -0.00054638997 0.00087488425 0.0088882654 -222.32115 0 999390 -222.32115 -222.32115 0.00016361299 0.00023479775 0.00019767199 5.8369235e-05 -222.32115 0 Loop time of 8.57643 on 1 procs for 847 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.317936985 -222.321146164 -222.321146164 Force two-norm initial, final = 0.832695 6.91589e-07 Force max component initial, final = 0.698661 5.17937e-07 Final line search alpha, max atom move = 1 5.17937e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5273 | 7.5273 | 7.5273 | 0.0 | 87.77 Neigh | 0.30896 | 0.30896 | 0.30896 | 0.0 | 3.60 Comm | 0.23039 | 0.23039 | 0.23039 | 0.0 | 2.69 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.022023 | 0.022023 | 0.022023 | 0.0 | 0.26 Other | | 0.4875 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 999390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999390 -222.21175 -222.21175 108.13253 12.947859 -124.75513 436.20488 -222.21175 0 999400 -222.21595 -222.21595 -63.565162 -72.186871 -32.155085 -86.353529 -222.21595 0 999500 -222.21706 -222.21706 2.0993951 4.0904477 -0.95955235 3.16729 -222.21706 0 999600 -222.21711 -222.21711 -1.1075061 -3.0964114 -0.49137202 0.26526522 -222.21711 0 999700 -222.21712 -222.21712 -0.028432363 -1.5992156 0.93062754 0.58329093 -222.21712 0 999800 -222.21712 -222.21712 -0.30217247 -0.15661709 0.006582537 -0.75648287 -222.21712 0 999900 -222.21712 -222.21712 -0.025960881 -0.017604147 -0.0036570448 -0.056621452 -222.21712 0 1000000 -222.21712 -222.21712 -0.0099737049 0.028089432 -0.013812598 -0.044197948 -222.21712 0 1000100 -222.21712 -222.21712 -0.014957961 -0.016295409 -0.014964931 -0.013613542 -222.21712 0 1000200 -222.21712 -222.21712 -3.4133844e-06 -9.6724438e-06 2.0353288e-05 -2.0920998e-05 -222.21712 0 1000300 -222.21712 -222.21712 -1.7330384e-08 -1.6144781e-08 -1.5789696e-08 -2.0056675e-08 -222.21712 0 1000400 -222.21712 -222.21712 1.5679153e-10 -4.1497063e-09 7.8611935e-09 -3.2411125e-09 -222.21712 0 1000409 -222.21712 -222.21712 4.3018514e-09 8.8798906e-09 8.6538042e-09 -4.6281406e-09 -222.21712 0 Loop time of 10.5019 on 1 procs for 1019 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.211752428 -222.217117259 -222.217117259 Force two-norm initial, final = 1.02822 3.10072e-11 Force max component initial, final = 0.962313 1.95965e-11 Final line search alpha, max atom move = 1 1.95965e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.066 | 9.066 | 9.066 | 0.0 | 86.33 Neigh | 0.44137 | 0.44137 | 0.44137 | 0.0 | 4.20 Comm | 0.31311 | 0.31311 | 0.31311 | 0.0 | 2.98 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.0020938 | 0.0020938 | 0.0020938 | 0.0 | 0.02 Other | | 0.679 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1000409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000409 -222.08941 -222.08941 127.72773 -30.964946 -101.74375 515.89187 -222.08941 0 1000500 -222.09646 -222.09646 -2.9332042 1.2575938 -5.5248154 -4.5323909 -222.09646 0 1000600 -222.09658 -222.09658 -0.10782896 -0.4079657 0.56463638 -0.48015754 -222.09658 0 1000700 -222.09658 -222.09658 -0.35422368 -0.59753286 -0.40148203 -0.063656137 -222.09658 0 1000800 -222.09658 -222.09658 -0.42003968 0.11611701 -0.021578108 -1.3546579 -222.09658 0 1000900 -222.09658 -222.09658 -0.001083991 -0.0040397722 -0.0021897096 0.0029775088 -222.09658 0 1001000 -222.09658 -222.09658 -8.3176067e-05 -0.00038066228 -0.00018904498 0.00032017905 -222.09658 0 1001100 -222.09658 -222.09658 -4.7127298e-06 -1.7241533e-05 5.5059052e-05 -5.1955709e-05 -222.09658 0 1001180 -222.09658 -222.09658 7.7865542e-07 1.2893589e-06 1.5141402e-06 -4.675328e-07 -222.09658 0 Loop time of 7.94047 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.089406355 -222.096584892 -222.096584892 Force two-norm initial, final = 1.19389 4.5169e-09 Force max component initial, final = 1.13842 3.3426e-09 Final line search alpha, max atom move = 1 3.3426e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8463 | 6.8463 | 6.8463 | 0.0 | 86.22 Neigh | 0.39683 | 0.39683 | 0.39683 | 0.0 | 5.00 Comm | 0.24562 | 0.24562 | 0.24562 | 0.0 | 3.09 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0015526 | 0.0015526 | 0.0015526 | 0.0 | 0.02 Other | | 0.45 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001180 -221.95922 -221.95922 139.20356 -66.888273 -79.459024 563.95796 -221.95922 0 1001200 -221.96639 -221.96639 -13.703198 -5.2882705 -20.418585 -15.40274 -221.96639 0 1001300 -221.96746 -221.96746 -1.4959578 -1.4770228 -3.8604118 0.84956128 -221.96746 0 1001400 -221.96747 -221.96747 -0.4145873 -4.047706 0.58628515 2.2176589 -221.96747 0 1001500 -221.96747 -221.96747 -0.00074956384 -0.008375899 0.0024813681 0.0036458395 -221.96747 0 1001600 -221.96747 -221.96747 0.0024454763 0.003230078 0.001655837 0.0024505138 -221.96747 0 1001700 -221.96747 -221.96747 2.5938437e-05 6.9886392e-05 5.4380067e-05 -4.6451147e-05 -221.96747 0 1001734 -221.96747 -221.96747 4.8018988e-05 6.325883e-05 5.3628225e-05 2.7169908e-05 -221.96747 0 Loop time of 5.88935 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.959217009 -221.96747219 -221.96747219 Force two-norm initial, final = 1.29948 1.92926e-07 Force max component initial, final = 1.2449 1.39717e-07 Final line search alpha, max atom move = 1 1.39717e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8335 | 4.8335 | 4.8335 | 0.0 | 82.07 Neigh | 0.4282 | 0.4282 | 0.4282 | 0.0 | 7.27 Comm | 0.12436 | 0.12436 | 0.12436 | 0.0 | 2.11 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.02 Other | | 0.5019 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001734 -221.82866 -221.82866 142.64598 -92.09249 -60.124754 580.15518 -221.82866 0 1001800 -221.8369 -221.8369 -3.7094739 -4.286489 -5.4465859 -1.3953467 -221.8369 0 1001900 -221.83711 -221.83711 -0.2853461 -0.34321259 -0.39466399 -0.11816172 -221.83711 0 1002000 -221.83712 -221.83712 0.0083055189 0.28899402 -0.44324354 0.17916608 -221.83712 0 1002100 -221.83712 -221.83712 -0.18439054 -0.10775414 -0.27610279 -0.16931468 -221.83712 0 1002200 -221.83712 -221.83712 -0.024384195 -0.045605487 -0.049821462 0.022274362 -221.83712 0 1002300 -221.83712 -221.83712 -0.0061833185 0.0093022255 -0.029321514 0.0014693332 -221.83712 0 1002400 -221.83712 -221.83712 -0.023557233 -0.060294041 0.0020038095 -0.012381468 -221.83712 0 1002500 -221.83712 -221.83712 -7.156962e-05 -0.0040776636 0.0037274545 0.00013550023 -221.83712 0 1002600 -221.83712 -221.83712 3.9271998e-08 -3.7973915e-06 4.0362863e-06 -1.2107882e-07 -221.83712 0 1002648 -221.83712 -221.83712 -5.8018443e-07 8.1902494e-06 -8.1969308e-06 -1.7338719e-06 -221.83712 0 Loop time of 9.36962 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.828661109 -221.837117294 -221.837117294 Force two-norm initial, final = 1.33756 2.7098e-08 Force max component initial, final = 1.28113 1.81077e-08 Final line search alpha, max atom move = 1 1.81077e-08 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0404 | 8.0404 | 8.0404 | 0.0 | 85.81 Neigh | 0.44247 | 0.44247 | 0.44247 | 0.0 | 4.72 Comm | 0.17357 | 0.17357 | 0.17357 | 0.0 | 1.85 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0018654 | 0.0018654 | 0.0018654 | 0.0 | 0.02 Other | | 0.711 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1002648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002648 -221.70354 -221.70354 139.2554 -106.24963 -44.217859 568.23368 -221.70354 0 1002700 -221.71117 -221.71117 -17.615016 -16.408785 -19.191909 -17.244354 -221.71117 0 1002800 -221.71143 -221.71143 -0.60025964 -0.06044025 -0.27101359 -1.4693251 -221.71143 0 1002900 -221.71144 -221.71144 -0.072078683 -0.13933469 0.020705528 -0.097606889 -221.71144 0 1003000 -221.71144 -221.71144 0.19697592 0.35345303 0.13429967 0.10317505 -221.71144 0 1003100 -221.71144 -221.71144 0.01744855 -0.0052163175 0.034701901 0.022860065 -221.71144 0 1003200 -221.71144 -221.71144 2.2939838e-05 0.00032084838 -0.00019952125 -5.2507611e-05 -221.71144 0 1003241 -221.71144 -221.71144 -3.313891e-05 0.00028711149 -0.00012794752 -0.0002585807 -221.71144 0 Loop time of 6.24364 on 1 procs for 593 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.703539283 -221.711439263 -221.711439263 Force two-norm initial, final = 1.31273 9.00876e-07 Force max component initial, final = 1.25531 6.34649e-07 Final line search alpha, max atom move = 1 6.34649e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3328 | 5.3328 | 5.3328 | 0.0 | 85.41 Neigh | 0.34649 | 0.34649 | 0.34649 | 0.0 | 5.55 Comm | 0.10518 | 0.10518 | 0.10518 | 0.0 | 1.68 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.02 Other | | 0.4578 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 1003241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003241 -221.72171 -221.72171 -10.964016 -0.59669282 11.778131 -44.073487 -221.72171 0 1003300 -221.72176 -221.72176 0.38298516 0.51286163 0.10956254 0.52653131 -221.72176 0 1003400 -221.72176 -221.72176 -0.15159177 0.042051729 -0.57233208 0.075505044 -221.72176 0 1003500 -221.72176 -221.72176 0.037861777 -0.071142129 0.28957907 -0.10485161 -221.72176 0 1003600 -221.72176 -221.72176 0.054529012 0.21416181 -0.08911424 0.038539471 -221.72176 0 1003700 -221.72176 -221.72176 0.016185171 0.0033815605 0.017806128 0.027367825 -221.72176 0 1003800 -221.72176 -221.72176 0.00062454139 0.00297784 -0.00026354998 -0.00084066585 -221.72176 0 1003900 -221.72176 -221.72176 0.00061612642 0.0013024695 0.0026737985 -0.0021278887 -221.72176 0 1004000 -221.72176 -221.72176 1.619509e-06 -9.9833539e-06 1.2814671e-05 2.0272098e-06 -221.72176 0 1004100 -221.72176 -221.72176 -3.1146664e-09 -1.4027009e-08 -3.1712641e-09 7.8542743e-09 -221.72176 0 1004200 -221.72176 -221.72176 5.0717024e-09 1.8662098e-08 -9.8024527e-09 6.3554622e-09 -221.72176 0 1004284 -221.72176 -221.72176 -2.7266489e-11 -1.3843958e-09 -1.17755e-09 2.4801463e-09 -221.72176 0 Loop time of 10.2622 on 1 procs for 1043 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.721713432 -221.721762224 -221.721762224 Force two-norm initial, final = 0.103091 7.57388e-12 Force max component initial, final = 0.0974041 5.48127e-12 Final line search alpha, max atom move = 1 5.48127e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3245 | 9.3245 | 9.3245 | 0.0 | 90.86 Neigh | 0.027488 | 0.027488 | 0.027488 | 0.0 | 0.27 Comm | 0.19395 | 0.19395 | 0.19395 | 0.0 | 1.89 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.042918 | 0.042918 | 0.042918 | 0.0 | 0.42 Other | | 0.6729 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1004284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004284 -221.59908 -221.59908 129.58255 -111.12607 -29.687274 529.56099 -221.59908 0 1004300 -221.60475 -221.60475 3.1391841 -16.237128 10.951219 14.703461 -221.60475 0 1004400 -221.60573 -221.60573 -2.2276535 -0.83025706 2.7111242 -8.5638277 -221.60573 0 1004500 -221.60581 -221.60581 -4.1420252 -8.6410572 -0.90505033 -2.879968 -221.60581 0 1004600 -221.60582 -221.60582 -0.38946284 -0.62117085 -0.15669658 -0.3905211 -221.60582 0 1004700 -221.60582 -221.60582 0.096634634 0.32506438 0.17962142 -0.2147819 -221.60582 0 1004800 -221.60582 -221.60582 0.025878969 0.0037750206 0.04334204 0.030519848 -221.60582 0 1004900 -221.60582 -221.60582 0.0022577711 0.0027460054 0.00096749884 0.0030598089 -221.60582 0 1005000 -221.60582 -221.60582 -2.4842226e-07 -5.209518e-05 5.1131994e-05 2.1791947e-07 -221.60582 0 1005090 -221.60582 -221.60582 -2.9084996e-09 -2.4312086e-08 7.0073724e-09 8.5792152e-09 -221.60582 0 Loop time of 8.68825 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 = -221.599080029 -221.605818396 -221.605818396 Force two-norm initial, final = 1.22655 8.39483e-11 Force max component initial, final = 1.17031 5.37592e-11 Final line search alpha, max atom move = 1 5.37592e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1983 | 7.1983 | 7.1983 | 0.0 | 82.85 Neigh | 0.82219 | 0.82219 | 0.82219 | 0.0 | 9.46 Comm | 0.076429 | 0.076429 | 0.076429 | 0.0 | 0.88 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.022026 | 0.022026 | 0.022026 | 0.0 | 0.25 Other | | 0.569 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1005090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005090 -221.49647 -221.49647 110.1814 -121.82185 -23.801838 476.16788 -221.49647 0 1005100 -221.50073 -221.50073 12.843184 39.691743 -55.858601 54.696408 -221.50073 0 1005200 -221.50179 -221.50179 -2.8462372 -9.4298319 -9.8977615 10.788882 -221.50179 0 1005300 -221.50184 -221.50184 0.035668266 0.093989744 -0.084652442 0.097667497 -221.50184 0 1005400 -221.50184 -221.50184 -0.0039800813 0.0036301408 -0.00092024609 -0.014650139 -221.50184 0 1005500 -221.50184 -221.50184 -0.0012426038 0.00028684197 1.6467702e-05 -0.0040311209 -221.50184 0 1005577 -221.50184 -221.50184 -0.00016871013 -0.00036335857 9.5099436e-05 -0.00023787125 -221.50184 0 Loop time of 5.14807 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.496470601 -221.501842218 -221.501842218 Force two-norm initial, final = 1.11306 9.86874e-07 Force max component initial, final = 1.05272 8.03736e-07 Final line search alpha, max atom move = 1 8.03736e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3116 | 4.3116 | 4.3116 | 0.0 | 83.75 Neigh | 0.33048 | 0.33048 | 0.33048 | 0.0 | 6.42 Comm | 0.083812 | 0.083812 | 0.083812 | 0.0 | 1.63 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.021294 | 0.021294 | 0.021294 | 0.0 | 0.41 Other | | 0.4007 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 1005577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005577 -221.40844 -221.40844 94.244589 -113.33452 -17.313705 413.382 -221.40844 0 1005600 -221.41206 -221.41206 -2.4053461 -3.7617209 3.5349751 -6.9892926 -221.41206 0 1005700 -221.41243 -221.41243 -2.4177411 -2.3219872 -2.7680032 -2.1632328 -221.41243 0 1005800 -221.41243 -221.41243 1.4113233 1.7603227 1.7399984 0.73364893 -221.41243 0 1005900 -221.41244 -221.41244 -0.48594457 -1.2050374 -0.28786791 0.035071567 -221.41244 0 1006000 -221.41244 -221.41244 -0.1825719 -0.93786201 0.36957747 0.020568834 -221.41244 0 1006100 -221.41244 -221.41244 -0.047299348 -0.04416256 -0.066823111 -0.030912372 -221.41244 0 1006200 -221.41244 -221.41244 -0.0056377527 0.0029520166 -0.0042299596 -0.015635315 -221.41244 0 1006300 -221.41244 -221.41244 4.0628707e-07 7.3734138e-05 6.4940152e-05 -0.00013745543 -221.41244 0 1006400 -221.41244 -221.41244 -1.3322897e-09 1.6155667e-08 -1.5878832e-08 -4.2737039e-09 -221.41244 0 1006500 -221.41244 -221.41244 -5.5561111e-09 -8.0385673e-09 1.9505695e-09 -1.0580336e-08 -221.41244 0 1006600 -221.41244 -221.41244 6.2688697e-10 7.2578845e-10 -6.2947918e-10 1.7843516e-09 -221.41244 0 1006602 -221.41244 -221.41244 -1.6564105e-09 -1.6450118e-09 3.8827211e-10 -3.7124918e-09 -221.41244 0 Loop time of 10.4352 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.408437585 -221.412436502 -221.412436502 Force two-norm initial, final = 0.969959 9.32111e-12 Force max component initial, final = 0.914232 8.20987e-12 Final line search alpha, max atom move = 1 8.20987e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0335 | 9.0335 | 9.0335 | 0.0 | 86.57 Neigh | 0.35863 | 0.35863 | 0.35863 | 0.0 | 3.44 Comm | 0.25464 | 0.25464 | 0.25464 | 0.0 | 2.44 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0021284 | 0.0021284 | 0.0021284 | 0.0 | 0.02 Other | | 0.7859 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 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 : 1006602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006602 -221.33598 -221.33598 69.911828 -112.13921 -17.488762 339.36346 -221.33598 0 1006700 -221.33864 -221.33864 8.9494654 5.7016641 28.501874 -7.3551419 -221.33864 0 1006800 -221.33866 -221.33866 -0.74341373 -0.4126772 -0.94507331 -0.8724907 -221.33866 0 1006900 -221.33866 -221.33866 0.22752803 0.099211191 0.8681501 -0.2847772 -221.33866 0 1007000 -221.33866 -221.33866 -0.061810793 -0.15671917 -0.2263814 0.19766819 -221.33866 0 1007100 -221.33866 -221.33866 0.088174447 0.15766293 0.062204228 0.044656184 -221.33866 0 1007200 -221.33866 -221.33866 -0.051147264 -0.021258443 -0.071384922 -0.060798426 -221.33866 0 1007300 -221.33866 -221.33866 0.013889436 0.020046302 -0.0033393911 0.024961398 -221.33866 0 1007400 -221.33866 -221.33866 -1.1149497e-05 7.5173695e-05 -8.514496e-05 -2.3477225e-05 -221.33866 0 1007421 -221.33866 -221.33866 5.1760806e-06 5.0530981e-06 4.9287289e-06 5.5464148e-06 -221.33866 0 Loop time of 8.25318 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.335977159 -221.338657041 -221.338657041 Force two-norm initial, final = 0.80842 2.80974e-08 Force max component initial, final = 0.750763 1.22692e-08 Final line search alpha, max atom move = 1 1.22692e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2735 | 7.2735 | 7.2735 | 0.0 | 88.13 Neigh | 0.20453 | 0.20453 | 0.20453 | 0.0 | 2.48 Comm | 0.23223 | 0.23223 | 0.23223 | 0.0 | 2.81 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.001703 | 0.001703 | 0.001703 | 0.0 | 0.02 Other | | 0.5409 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 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 : 1007421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007421 -221.27981 -221.27981 51.213283 -80.321004 -12.702275 246.66313 -221.27981 0 1007500 -221.28134 -221.28134 -10.555684 -7.7029738 -16.826387 -7.1376899 -221.28134 0 1007600 -221.28135 -221.28135 0.53967976 2.7366972 -0.59951903 -0.51813893 -221.28135 0 1007700 -221.28135 -221.28135 0.48269744 0.91047167 0.78956707 -0.25194641 -221.28135 0 1007800 -221.28135 -221.28135 0.0010684877 -0.0053685456 -0.0072864622 0.015860471 -221.28135 0 1007900 -221.28135 -221.28135 0.00087548841 0.0020721521 -0.0022245272 0.0027788403 -221.28135 0 1007936 -221.28135 -221.28135 0.00050321099 0.0066024876 -0.0045188855 -0.00057396912 -221.28135 0 Loop time of 5.30622 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.279805415 -221.281353557 -221.281353557 Force two-norm initial, final = 0.588435 1.8178e-05 Force max component initial, final = 0.545816 1.46139e-05 Final line search alpha, max atom move = 1 1.46139e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5764 | 4.5764 | 4.5764 | 0.0 | 86.25 Neigh | 0.27873 | 0.27873 | 0.27873 | 0.0 | 5.25 Comm | 0.12382 | 0.12382 | 0.12382 | 0.0 | 2.33 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.02 Other | | 0.326 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007936 -221.2401 -221.2401 45.856228 -48.840486 -3.4634373 189.87261 -221.2401 0 1008000 -221.24092 -221.24092 -2.2662256 0.4121781 -2.6802374 -4.5306174 -221.24092 0 1008100 -221.24094 -221.24094 -0.17560222 -0.059606725 -0.19382968 -0.27337025 -221.24094 0 1008200 -221.24094 -221.24094 -0.031736242 0.017185138 -0.06457724 -0.047816624 -221.24094 0 1008300 -221.24094 -221.24094 -0.087076171 -0.6031254 -0.35360575 0.69550264 -221.24094 0 1008400 -221.24094 -221.24094 -0.032307305 0.050707991 0.011984683 -0.15961459 -221.24094 0 1008500 -221.24094 -221.24094 -0.001814892 0.0094957945 -0.0098762391 -0.0050642315 -221.24094 0 1008600 -221.24094 -221.24094 0.0040543916 -0.0019899872 0.0029622072 0.011190955 -221.24094 0 1008700 -221.24094 -221.24094 -2.121996e-07 -2.5737461e-07 -5.0221998e-08 -3.2900219e-07 -221.24094 0 1008800 -221.24094 -221.24094 -1.2205988e-09 5.7021223e-10 -5.1582234e-11 -4.1804265e-09 -221.24094 0 1008900 -221.24094 -221.24094 1.9989207e-09 2.7774647e-09 2.1263495e-09 1.0929481e-09 -221.24094 0 1008935 -221.24094 -221.24094 1.6434298e-09 1.1202023e-09 1.1462243e-09 2.6638627e-09 -221.24094 0 Loop time of 10.1406 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.240103164 -221.240941907 -221.240941907 Force two-norm initial, final = 0.443288 7.02368e-12 Force max component initial, final = 0.420226 5.89555e-12 Final line search alpha, max atom move = 1 5.89555e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9981 | 8.9981 | 8.9981 | 0.0 | 88.73 Neigh | 0.19472 | 0.19472 | 0.19472 | 0.0 | 1.92 Comm | 0.2038 | 0.2038 | 0.2038 | 0.0 | 2.01 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.022393 | 0.022393 | 0.022393 | 0.0 | 0.22 Other | | 0.7212 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 1008935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008935 -221.21731 -221.21731 12.781393 -38.880173 -8.2836597 85.508012 -221.21731 0 1009000 -221.21752 -221.21752 0.85445424 1.2218286 1.6371176 -0.29558342 -221.21752 0 1009100 -221.21753 -221.21753 -0.06714168 -0.061633598 0.05632283 -0.19611427 -221.21753 0 1009200 -221.21753 -221.21753 -0.21536456 -0.19558986 -0.46573429 0.015230459 -221.21753 0 1009300 -221.21753 -221.21753 -0.16197451 -0.15599138 -0.1961794 -0.13375274 -221.21753 0 1009400 -221.21753 -221.21753 -4.6768749e-05 0.00013673072 -0.00037791021 0.00010087324 -221.21753 0 1009500 -221.21753 -221.21753 -1.8557496e-06 2.6520477e-06 -4.359765e-06 -3.8595315e-06 -221.21753 0 1009566 -221.21753 -221.21753 -1.3083731e-06 -3.2658328e-07 -7.0092652e-06 3.4107292e-06 -221.21753 0 Loop time of 6.35821 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 = -221.217310897 -221.217525643 -221.217525643 Force two-norm initial, final = 0.214299 1.74802e-08 Force max component initial, final = 0.189276 1.55159e-08 Final line search alpha, max atom move = 1 1.55159e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7533 | 5.7533 | 5.7533 | 0.0 | 90.49 Neigh | 0.16111 | 0.16111 | 0.16111 | 0.0 | 2.53 Comm | 0.14733 | 0.14733 | 0.14733 | 0.0 | 2.32 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.02 Other | | 0.2949 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 1009566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009566 -221.21155 -221.21155 6.8081558 -0.16622007 -6.0162883 26.606976 -221.21155 0 1009600 -221.21157 -221.21157 -0.041834657 -0.12686428 0.023283011 -0.021922706 -221.21157 0 1009700 -221.21158 -221.21158 0.012738136 0.13874736 0.037509594 -0.13804254 -221.21158 0 1009800 -221.21158 -221.21158 -0.051987736 -0.41037645 -0.07234999 0.32676323 -221.21158 0 1009900 -221.21158 -221.21158 -0.17784343 -0.051522631 -0.2113735 -0.27063417 -221.21158 0 1010000 -221.21158 -221.21158 -0.01311197 -0.0033372022 -0.03428162 -0.0017170866 -221.21158 0 1010100 -221.21158 -221.21158 -0.0032498065 0.0013994662 -0.010613352 -0.000535534 -221.21158 0 1010190 -221.21158 -221.21158 -0.00087918712 -0.001548149 0.00052926319 -0.0016186756 -221.21158 0 Loop time of 6.20115 on 1 procs for 624 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.211548333 -221.211576935 -221.211576935 Force two-norm initial, final = 0.0625427 5.82506e-06 Force max component initial, final = 0.0588989 3.5832e-06 Final line search alpha, max atom move = 1 3.5832e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4854 | 5.4854 | 5.4854 | 0.0 | 88.46 Neigh | 0.087295 | 0.087295 | 0.087295 | 0.0 | 1.41 Comm | 0.11734 | 0.11734 | 0.11734 | 0.0 | 1.89 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 0.02 Other | | 0.5096 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 1010190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010190 -221.22394 -221.22394 -0.19187971 36.826919 -3.4438016 -33.958756 -221.22394 0 1010200 -221.22399 -221.22399 -1.2823099 -2.713976 -2.1313675 0.99841371 -221.22399 0 1010300 -221.22399 -221.22399 -0.1623809 0.0043537228 -0.00059517275 -0.49090126 -221.22399 0 1010400 -221.22399 -221.22399 0.011906751 -0.042377871 0.021996447 0.056101676 -221.22399 0 1010467 -221.22399 -221.22399 0.006192558 0.00059245165 0.011250516 0.0067347066 -221.22399 0 Loop time of 2.76803 on 1 procs for 277 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 = -221.223939754 -221.223992856 -221.223992856 Force two-norm initial, final = 0.113994 2.92364e-05 Force max component initial, final = 0.0815243 2.49058e-05 Final line search alpha, max atom move = 1 2.49058e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5237 | 2.5237 | 2.5237 | 0.0 | 91.17 Neigh | 0.0050302 | 0.0050302 | 0.0050302 | 0.0 | 0.18 Comm | 0.030941 | 0.030941 | 0.030941 | 0.0 | 1.12 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.02 Other | | 0.2077 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 8 Dangerous builds = 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 : 1010467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010467 -221.25408 -221.25408 -20.162165 50.55148 3.8396537 -114.87763 -221.25408 0 1010500 -221.25445 -221.25445 1.6043179 6.3259839 2.9379966 -4.4510268 -221.25445 0 1010600 -221.25448 -221.25448 -1.1533393 -3.070619 1.4673608 -1.8567595 -221.25448 0 1010700 -221.25448 -221.25448 0.29797434 -0.0011061455 0.14927675 0.74575242 -221.25448 0 1010800 -221.25448 -221.25448 -0.0016985609 -0.0026049152 -0.0097217131 0.0072309457 -221.25448 0 1010900 -221.25448 -221.25448 -6.2593664e-06 -5.8966474e-06 -6.325219e-06 -6.5562327e-06 -221.25448 0 1011000 -221.25448 -221.25448 -3.0578246e-08 1.262718e-07 -3.1832837e-07 1.0032184e-07 -221.25448 0 1011100 -221.25448 -221.25448 -4.4189089e-09 -5.0687393e-09 1.4146044e-08 -2.2334031e-08 -221.25448 0 1011125 -221.25448 -221.25448 1.0246125e-09 -6.7336453e-10 6.1247032e-10 3.1347318e-09 -221.25448 0 Loop time of 6.54309 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.254076236 -221.254477265 -221.254477265 Force two-norm initial, final = 0.284945 7.75794e-12 Force max component initial, final = 0.254303 6.93952e-12 Final line search alpha, max atom move = 1 6.93952e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8675 | 5.8675 | 5.8675 | 0.0 | 89.67 Neigh | 0.0504 | 0.0504 | 0.0504 | 0.0 | 0.77 Comm | 0.21223 | 0.21223 | 0.21223 | 0.0 | 3.24 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.021664 | 0.021664 | 0.021664 | 0.0 | 0.33 Other | | 0.3911 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011125 -221.30057 -221.30057 -51.580968 53.172886 4.6257728 -212.54156 -221.30057 0 1011200 -221.30172 -221.30172 0.73437347 0.67106136 0.21914323 1.3129158 -221.30172 0 1011300 -221.30174 -221.30174 2.0095249 2.1193776 2.5624475 1.3467497 -221.30174 0 1011400 -221.30175 -221.30175 1.9577779 2.9339052 0.41605443 2.5233742 -221.30175 0 1011500 -221.30175 -221.30175 0.029402621 0.091580012 0.058275707 -0.061647856 -221.30175 0 1011600 -221.30175 -221.30175 -0.0081179444 0.052892602 0.020149564 -0.097395999 -221.30175 0 1011603 -221.30175 -221.30175 0.0033834332 0.011401315 0.011268876 -0.012519892 -221.30175 0 Loop time of 5.18323 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.300572264 -221.301751195 -221.301751195 Force two-norm initial, final = 0.495376 5.37888e-05 Force max component initial, final = 0.470462 2.77131e-05 Final line search alpha, max atom move = 1 2.77131e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1915 | 4.1915 | 4.1915 | 0.0 | 80.87 Neigh | 0.50206 | 0.50206 | 0.50206 | 0.0 | 9.69 Comm | 0.15816 | 0.15816 | 0.15816 | 0.0 | 3.05 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.02 Other | | 0.3303 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011603 -221.36342 -221.36342 -61.628286 84.041706 11.46946 -280.39603 -221.36342 0 1011700 -221.36549 -221.36549 -2.2824465 -16.957796 7.7262234 2.3842328 -221.36549 0 1011800 -221.36552 -221.36552 0.22045336 0.40587573 0.27839965 -0.022915297 -221.36552 0 1011900 -221.36552 -221.36552 0.49441202 0.45339523 0.41274382 0.61709702 -221.36552 0 1012000 -221.36552 -221.36552 -0.036548028 0.076715029 -0.22939545 0.043036337 -221.36552 0 1012100 -221.36552 -221.36552 -0.037488248 0.016899517 0.071834015 -0.20119828 -221.36552 0 1012200 -221.36552 -221.36552 -0.00030503406 -0.0016614936 -0.00051046662 0.001256858 -221.36552 0 1012235 -221.36552 -221.36552 0.00059820474 0.016776354 -0.0049935816 -0.0099881584 -221.36552 0 Loop time of 6.5303 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 = -221.363423463 -221.365523858 -221.365523858 Force two-norm initial, final = 0.661962 4.53325e-05 Force max component initial, final = 0.620524 3.71128e-05 Final line search alpha, max atom move = 1 3.71128e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6757 | 5.6757 | 5.6757 | 0.0 | 86.91 Neigh | 0.23744 | 0.23744 | 0.23744 | 0.0 | 3.64 Comm | 0.10906 | 0.10906 | 0.10906 | 0.0 | 1.67 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.017604 | 0.017604 | 0.017604 | 0.0 | 0.27 Other | | 0.4902 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 1012235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012235 -221.44265 -221.44265 -78.189853 97.648897 14.576661 -346.79512 -221.44265 0 1012300 -221.4456 -221.4456 -7.8529818 -1.8094947 -18.32951 -3.4199408 -221.4456 0 1012400 -221.44571 -221.44571 0.17721816 -0.032258273 0.056303947 0.50760881 -221.44571 0 1012500 -221.44571 -221.44571 0.01505747 -0.023115749 -0.0049758375 0.073263998 -221.44571 0 1012600 -221.44571 -221.44571 0.0019758376 0.0090967926 8.8772301e-05 -0.0032580522 -221.44571 0 1012700 -221.44571 -221.44571 0.00031702089 0.0010620618 -0.001080897 0.00096989795 -221.44571 0 1012759 -221.44571 -221.44571 0.00081209735 0.00050398505 0.00044402993 0.0014882771 -221.44571 0 Loop time of 5.63359 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 = -221.442648994 -221.445711895 -221.445711895 Force two-norm initial, final = 0.815111 3.67138e-06 Force max component initial, final = 0.767269 3.29297e-06 Final line search alpha, max atom move = 1 3.29297e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.42 | 4.42 | 4.42 | 0.0 | 78.46 Neigh | 0.51334 | 0.51334 | 0.51334 | 0.0 | 9.11 Comm | 0.20871 | 0.20871 | 0.20871 | 0.0 | 3.70 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.02 Other | | 0.4903 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 118 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 : 1012759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012759 -221.53674 -221.53674 -85.769525 122.56929 22.122467 -402.00033 -221.53674 0 1012800 -221.54069 -221.54069 -10.270536 -40.653906 11.922604 -2.0803068 -221.54069 0 1012900 -221.54096 -221.54096 0.87750699 -0.78729377 4.0249649 -0.60515017 -221.54096 0 1013000 -221.54096 -221.54096 0.36812268 -0.15921067 1.0706157 0.19296303 -221.54096 0 1013100 -221.54097 -221.54097 0.1780592 1.0054958 -0.32518586 -0.14613236 -221.54097 0 1013200 -221.54097 -221.54097 -0.00056983387 0.010849332 0.0097004034 -0.022259237 -221.54097 0 1013300 -221.54097 -221.54097 0.00045865606 -0.0051202697 0.001502631 0.0049936068 -221.54097 0 1013396 -221.54097 -221.54097 0.00088894103 0.0010511682 0.0037824349 -0.00216678 -221.54097 0 Loop time of 6.53728 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.536744696 -221.540965475 -221.540965475 Force two-norm initial, final = 0.951244 1.0107e-05 Force max component initial, final = 0.889162 8.36417e-06 Final line search alpha, max atom move = 1 8.36417e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7469 | 5.7469 | 5.7469 | 0.0 | 87.91 Neigh | 0.28698 | 0.28698 | 0.28698 | 0.0 | 4.39 Comm | 0.15707 | 0.15707 | 0.15707 | 0.0 | 2.40 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.02 Other | | 0.3448 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1013396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013396 -221.64438 -221.64438 -111.89809 99.128468 21.976771 -456.79951 -221.64438 0 1013400 -221.64766 -221.64766 143.26291 112.23143 433.02059 -115.46327 -221.64766 0 1013500 -221.64993 -221.64993 -13.889126 -9.0837419 -4.2837691 -28.299868 -221.64993 0 1013600 -221.64996 -221.64996 -0.43493531 -0.57826516 -1.0247211 0.29818032 -221.64996 0 1013700 -221.64997 -221.64997 -0.0005542638 -0.022103434 0.0082556806 0.012184962 -221.64997 0 1013800 -221.64997 -221.64997 0.0012934698 0.0023915468 -0.0044769118 0.0059657745 -221.64997 0 1013842 -221.64997 -221.64997 -0.00020380734 -0.00049442049 0.00015127274 -0.00026827428 -221.64997 0 Loop time of 4.80125 on 1 procs for 446 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.644380667 -221.649965128 -221.649965128 Force two-norm initial, final = 1.05891 1.92524e-06 Force max component initial, final = 1.01006 1.09266e-06 Final line search alpha, max atom move = 1 1.09266e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9991 | 3.9991 | 3.9991 | 0.0 | 83.29 Neigh | 0.41194 | 0.41194 | 0.41194 | 0.0 | 8.58 Comm | 0.062618 | 0.062618 | 0.062618 | 0.0 | 1.30 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.02 Other | | 0.3265 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1013842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013842 -221.76286 -221.76286 -120.59764 99.54249 31.36409 -492.6995 -221.76286 0 1013900 -221.76937 -221.76937 -8.3894867 9.4144421 -13.971171 -20.611731 -221.76937 0 1014000 -221.76953 -221.76953 -0.75719582 -2.3049727 0.3712604 -0.33787511 -221.76953 0 1014100 -221.76953 -221.76953 0.10902811 0.00096275721 0.020929474 0.30519211 -221.76953 0 1014200 -221.76953 -221.76953 0.018147899 0.0090609756 0.0019720033 0.043410718 -221.76953 0 1014300 -221.76953 -221.76953 -0.0015799739 -0.012808428 -0.0049894773 0.013057984 -221.76953 0 1014307 -221.76953 -221.76953 -0.00062477033 0.0010379122 -0.0029133901 1.1669682e-06 -221.76953 0 Loop time of 5.03164 on 1 procs for 465 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.762856441 -221.769534386 -221.769534386 Force two-norm initial, final = 1.14001 8.09467e-06 Force max component initial, final = 1.08903 6.43743e-06 Final line search alpha, max atom move = 1 6.43743e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0813 | 4.0813 | 4.0813 | 0.0 | 81.11 Neigh | 0.44726 | 0.44726 | 0.44726 | 0.0 | 8.89 Comm | 0.12075 | 0.12075 | 0.12075 | 0.0 | 2.40 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.02 Other | | 0.3812 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1014307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014307 -221.88859 -221.88859 -125.44855 92.292344 43.441834 -512.07982 -221.88859 0 1014400 -221.89591 -221.89591 -9.2930088 -15.44478 9.5622975 -21.996544 -221.89591 0 1014500 -221.896 -221.896 -2.0750494 4.0715415 -3.8393034 -6.4573862 -221.896 0 1014600 -221.89601 -221.89601 -0.46028944 -1.9563474 -0.72930848 1.3047876 -221.89601 0 1014700 -221.89601 -221.89601 -0.0029457851 -0.0023114171 0.010252506 -0.016778444 -221.89601 0 1014800 -221.89601 -221.89601 -0.0045285961 0.0039920236 -0.0081419458 -0.0094358661 -221.89601 0 1014873 -221.89601 -221.89601 0.00084531082 -0.0001433062 -0.0010517959 0.0037310346 -221.89601 0 Loop time of 6.30989 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.888589936 -221.896014999 -221.896014999 Force two-norm initial, final = 1.18235 1.08135e-05 Force max component initial, final = 1.13142 8.24484e-06 Final line search alpha, max atom move = 1 8.24484e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9189 | 4.9189 | 4.9189 | 0.0 | 77.96 Neigh | 0.83145 | 0.83145 | 0.83145 | 0.0 | 13.18 Comm | 0.1482 | 0.1482 | 0.1482 | 0.0 | 2.35 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.02 Other | | 0.41 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 184 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 : 1014873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014873 -222.01665 -222.01665 -125.29733 76.091184 58.651316 -510.6345 -222.01665 0 1014900 -222.02348 -222.02348 -20.151873 0.89198982 -38.839966 -22.507642 -222.02348 0 1015000 -222.02423 -222.02423 -19.596431 0.0013729392 -27.419649 -31.371017 -222.02423 0 1015100 -222.02425 -222.02425 -0.38249771 -1.0023955 -0.2442372 0.099139531 -222.02425 0 1015200 -222.02426 -222.02426 -0.10940545 0.29778997 0.22470602 -0.85071234 -222.02426 0 1015300 -222.02426 -222.02426 0.31557296 0.46116159 0.19151581 0.29404148 -222.02426 0 1015400 -222.02426 -222.02426 0.03451602 0.020642114 0.025977093 0.056928854 -222.02426 0 1015500 -222.02426 -222.02426 -0.0025729046 -0.014000564 -0.0019485304 0.0082303803 -222.02426 0 1015600 -222.02426 -222.02426 -1.4828875e-05 -0.011790016 0.01540905 -0.0036635206 -222.02426 0 1015700 -222.02426 -222.02426 -1.8629088e-06 -2.0911623e-06 -8.8573873e-07 -2.6118255e-06 -222.02426 0 1015800 -222.02426 -222.02426 3.2823488e-08 2.5690178e-08 1.9178828e-09 7.0862403e-08 -222.02426 0 1015900 -222.02426 -222.02426 -3.8949557e-09 -7.0019312e-09 -6.6478316e-09 1.9648958e-09 -222.02426 0 1016000 -222.02426 -222.02426 2.1578022e-08 4.5877633e-08 -1.0149443e-08 2.9005875e-08 -222.02426 0 1016068 -222.02426 -222.02426 1.7238928e-10 1.3400268e-09 -1.0080068e-09 1.8514776e-10 -222.02426 0 Loop time of 12.3782 on 1 procs for 1195 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.016652523 -222.024257936 -222.024257936 Force two-norm initial, final = 1.17708 4.75472e-12 Force max component initial, final = 1.12778 2.95783e-12 Final line search alpha, max atom move = 1 2.95783e-12 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.751 | 10.751 | 10.751 | 0.0 | 86.85 Neigh | 0.56083 | 0.56083 | 0.56083 | 0.0 | 4.53 Comm | 0.27786 | 0.27786 | 0.27786 | 0.0 | 2.24 Output | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.00 Modify | 0.002455 | 0.002455 | 0.002455 | 0.0 | 0.02 Other | | 0.7856 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 155 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 : 1016068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016068 -222.14052 -222.14052 -118.98436 50.202121 77.169159 -484.32435 -222.14052 0 1016100 -222.14646 -222.14646 -67.096342 -68.133611 -66.808326 -66.347088 -222.14646 0 1016200 -222.14746 -222.14746 -7.7835085 -3.3562367 -13.742234 -6.2520553 -222.14746 0 1016300 -222.14757 -222.14757 0.37421387 0.27825653 0.4787917 0.36559338 -222.14757 0 1016400 -222.14757 -222.14757 0.029393443 -0.042609853 -0.052406429 0.18319661 -222.14757 0 1016500 -222.14757 -222.14757 0.063688276 0.08654727 -0.093387477 0.19790503 -222.14757 0 1016600 -222.14757 -222.14757 -0.043045856 0.17139657 -0.042109661 -0.25842447 -222.14757 0 1016700 -222.14757 -222.14757 -0.032632394 -0.016533819 -0.13474124 0.053377879 -222.14757 0 1016800 -222.14757 -222.14757 0.031014657 0.040032681 0.055684445 -0.0026731538 -222.14757 0 1016900 -222.14757 -222.14757 0.010509238 -0.02172884 0.011306912 0.041949642 -222.14757 0 1016952 -222.14757 -222.14757 0.0072058491 0.011469353 0.0031072954 0.0070408985 -222.14757 0 Loop time of 9.54674 on 1 procs for 884 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.140521334 -222.14756869 -222.14756869 Force two-norm initial, final = 1.11727 3.70448e-05 Force max component initial, final = 1.06926 2.53081e-05 Final line search alpha, max atom move = 1 2.53081e-05 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9071 | 7.9071 | 7.9071 | 0.0 | 82.83 Neigh | 0.84013 | 0.84013 | 0.84013 | 0.0 | 8.80 Comm | 0.24712 | 0.24712 | 0.24712 | 0.0 | 2.59 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 0.02 Other | | 0.5502 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 218 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 : 1016952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016952 -222.25274 -222.25274 -119.87837 -4.3760384 97.070181 -452.32926 -222.25274 0 1017000 -222.25844 -222.25844 -10.398052 -2.4515056 -9.8704289 -18.872222 -222.25844 0 1017100 -222.25877 -222.25877 -0.047499208 -0.18542156 -2.4739777 2.5169017 -222.25877 0 1017200 -222.25877 -222.25877 0.25273697 0.40319728 0.3800311 -0.025017458 -222.25877 0 1017300 -222.25877 -222.25877 -0.31473544 -0.43949874 -0.044010549 -0.46069704 -222.25877 0 1017400 -222.25877 -222.25877 0.084053394 0.11674247 0.10787344 0.027544272 -222.25877 0 1017500 -222.25877 -222.25877 0.0071872538 0.011372655 -0.0045082046 0.014697311 -222.25877 0 1017511 -222.25877 -222.25877 -0.002519126 -0.0028945225 -0.0050147294 0.00035187392 -222.25877 0 Loop time of 5.9466 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 = -222.252736118 -222.258771646 -222.258771646 Force two-norm initial, final = 1.04683 1.81867e-05 Force max component initial, final = 0.998272 1.10625e-05 Final line search alpha, max atom move = 1 1.10625e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0419 | 5.0419 | 5.0419 | 0.0 | 84.79 Neigh | 0.38233 | 0.38233 | 0.38233 | 0.0 | 6.43 Comm | 0.14439 | 0.14439 | 0.14439 | 0.0 | 2.43 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.02 Other | | 0.3766 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1017511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017511 -222.34782 -222.34782 -109.90507 -51.67509 117.14171 -395.18183 -222.34782 0 1017600 -222.35212 -222.35212 -25.115265 -44.040983 -32.586385 1.2815745 -222.35212 0 1017700 -222.35225 -222.35225 0.96229872 -8.5242616 10.128736 1.2824217 -222.35225 0 1017800 -222.35225 -222.35225 0.19493384 0.0036084989 0.11462068 0.46657234 -222.35225 0 1017900 -222.35225 -222.35225 0.1914545 -0.046322324 0.049779225 0.5709066 -222.35225 0 1018000 -222.35225 -222.35225 0.0027387498 0.0075526685 -0.0034084853 0.0040720662 -222.35225 0 1018100 -222.35225 -222.35225 0.0018369567 -0.00057451737 -0.0091962756 0.015281663 -222.35225 0 1018200 -222.35225 -222.35225 0.00022349378 0.00011366342 8.2722171e-05 0.00047409573 -222.35225 0 1018300 -222.35225 -222.35225 -4.4011432e-09 1.964628e-08 -1.3655579e-08 -1.9194131e-08 -222.35225 0 1018315 -222.35225 -222.35225 -6.67314e-08 7.6753595e-08 -1.6123847e-07 -1.1570932e-07 -222.35225 0 Loop time of 8.34786 on 1 procs for 804 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.347821094 -222.35225369 -222.35225369 Force two-norm initial, final = 0.936861 4.72678e-10 Force max component initial, final = 0.871861 3.55565e-10 Final line search alpha, max atom move = 1 3.55565e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2457 | 7.2457 | 7.2457 | 0.0 | 86.80 Neigh | 0.45231 | 0.45231 | 0.45231 | 0.0 | 5.42 Comm | 0.19349 | 0.19349 | 0.19349 | 0.0 | 2.32 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0016606 | 0.0016606 | 0.0016606 | 0.0 | 0.02 Other | | 0.4545 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 105 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018315 -222.42032 -222.42032 -102.9162 -158.35759 139.05246 -289.44347 -222.42032 0 1018400 -222.4228 -222.4228 1.9947114 -2.3064587 11.964433 -3.6738397 -222.4228 0 1018500 -222.42288 -222.42288 -5.5715311 -4.4647003 -10.685026 -1.5648667 -222.42288 0 1018600 -222.42289 -222.42289 0.1206549 0.049644173 -0.007949665 0.32027018 -222.42289 0 1018700 -222.42289 -222.42289 0.21714223 0.34832425 -0.2445352 0.54763763 -222.42289 0 1018800 -222.42289 -222.42289 0.00098562769 0.0011880423 0.0022679294 -0.00049908859 -222.42289 0 1018900 -222.42289 -222.42289 -0.00016567642 -0.0010849099 -0.00024901427 0.00083689492 -222.42289 0 1019000 -222.42289 -222.42289 4.5394197e-06 6.204772e-05 8.3764399e-06 -5.6805901e-05 -222.42289 0 1019100 -222.42289 -222.42289 -2.2449146e-10 -9.2441808e-08 8.6886587e-08 4.8817463e-09 -222.42289 0 1019190 -222.42289 -222.42289 -3.251867e-09 -2.4832751e-08 1.5085751e-08 -8.600912e-12 -222.42289 0 Loop time of 9.28219 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 = -222.420324242 -222.422887521 -222.422887521 Force two-norm initial, final = 0.803415 6.43663e-11 Force max component initial, final = 0.638395 5.47675e-11 Final line search alpha, max atom move = 1 5.47675e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8882 | 7.8882 | 7.8882 | 0.0 | 84.98 Neigh | 0.51797 | 0.51797 | 0.51797 | 0.0 | 5.58 Comm | 0.31318 | 0.31318 | 0.31318 | 0.0 | 3.37 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.001821 | 0.001821 | 0.001821 | 0.0 | 0.02 Other | | 0.5607 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1019190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019190 -222.46293 -222.46293 -40.324379 -135.02242 164.24385 -150.19456 -222.46293 0 1019200 -222.46358 -222.46358 -29.658371 7.0723439 -64.437426 -31.610032 -222.46358 0 1019300 -222.46374 -222.46374 -4.6212641 -6.5434094 -1.1081503 -6.2122327 -222.46374 0 1019400 -222.46375 -222.46375 0.049209468 0.10346577 0.25215211 -0.20798948 -222.46375 0 1019500 -222.46375 -222.46375 -0.26976484 -0.32174515 -0.1831465 -0.30440286 -222.46375 0 1019600 -222.46375 -222.46375 0.012040305 0.011094418 0.011639528 0.01338697 -222.46375 0 1019700 -222.46375 -222.46375 -6.4713974e-05 -0.00056853687 0.00068143249 -0.00030703755 -222.46375 0 1019800 -222.46375 -222.46375 -4.3004729e-08 -1.7146858e-06 -2.4706223e-07 1.8327338e-06 -222.46375 0 1019845 -222.46375 -222.46375 -5.9884261e-07 -1.5443085e-06 -4.226909e-07 1.7047157e-07 -222.46375 0 Loop time of 6.79583 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.462931695 -222.463749254 -222.463749254 Force two-norm initial, final = 0.579922 3.55878e-09 Force max component initial, final = 0.362163 3.40565e-09 Final line search alpha, max atom move = 1 3.40565e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6982 | 5.6982 | 5.6982 | 0.0 | 83.85 Neigh | 0.2887 | 0.2887 | 0.2887 | 0.0 | 4.25 Comm | 0.305 | 0.305 | 0.305 | 0.0 | 4.49 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.02 Other | | 0.5023 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1019845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019845 -222.47458 -222.47458 -11.029608 -170.4626 177.12534 -39.751571 -222.47458 0 1019900 -222.47477 -222.47477 0.93952173 0.40548184 1.03593 1.3771533 -222.47477 0 1020000 -222.47477 -222.47477 -0.75080758 0.47720713 -0.75569382 -1.9739361 -222.47477 0 1020100 -222.47477 -222.47477 -0.1615706 0.076917939 -0.58476064 0.023130882 -222.47477 0 1020200 -222.47477 -222.47477 -0.18201792 -0.13189045 -0.16079232 -0.25337099 -222.47477 0 1020300 -222.47477 -222.47477 0.034694032 0.0045627404 0.049243256 0.050276099 -222.47477 0 1020400 -222.47477 -222.47477 0.0015160646 0.0017794303 0.0013108819 0.0014578815 -222.47477 0 1020415 -222.47477 -222.47477 -0.002140202 -0.0018888415 0.005378274 -0.0099100384 -222.47477 0 Loop time of 5.73113 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.474577208 -222.474773536 -222.474773536 Force two-norm initial, final = 0.549698 2.52444e-05 Force max component initial, final = 0.390529 2.18502e-05 Final line search alpha, max atom move = 1 2.18502e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1551 | 5.1551 | 5.1551 | 0.0 | 89.95 Neigh | 0.053121 | 0.053121 | 0.053121 | 0.0 | 0.93 Comm | 0.14037 | 0.14037 | 0.14037 | 0.0 | 2.45 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.02 Other | | 0.3811 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 26 Dangerous builds = 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 : 1020415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020415 -222.46018 -222.46018 14.483284 -192.61284 181.21144 54.851251 -222.46018 0 1020500 -222.46042 -222.46042 -0.31039188 -1.0007692 0.24285618 -0.17326267 -222.46042 0 1020600 -222.46042 -222.46042 0.53020632 0.72412281 -0.42796271 1.2944589 -222.46042 0 1020700 -222.46042 -222.46042 0.15842316 0.25367042 0.36847305 -0.14687401 -222.46042 0 1020800 -222.46042 -222.46042 -0.13398609 0.16340755 0.23066595 -0.79603176 -222.46042 0 1020900 -222.46042 -222.46042 -0.0092038509 0.0048073126 -0.023731765 -0.0086871005 -222.46042 0 1021000 -222.46042 -222.46042 -0.0075922712 -0.0064779592 -0.00594838 -0.010350474 -222.46042 0 1021013 -222.46042 -222.46042 -2.9967663e-05 -0.00051419572 0.0004446605 -2.036777e-05 -222.46042 0 Loop time of 5.97047 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 = -222.460176968 -222.46042313 -222.46042313 Force two-norm initial, final = 0.596351 2.30789e-06 Force max component initial, final = 0.424664 1.13411e-06 Final line search alpha, max atom move = 1 1.13411e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5284 | 5.5284 | 5.5284 | 0.0 | 92.60 Neigh | 0.012602 | 0.012602 | 0.012602 | 0.0 | 0.21 Comm | 0.14114 | 0.14114 | 0.14114 | 0.0 | 2.36 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.02 Other | | 0.2868 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 20 Dangerous builds = 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 : 1021013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021013 -222.42706 -222.42706 33.538279 -199.5678 175.94479 124.23785 -222.42706 0 1021100 -222.42766 -222.42766 -2.526619 -2.1475791 -1.8892959 -3.542982 -222.42766 0 1021200 -222.42766 -222.42766 -0.16856181 -0.074250443 -0.16124984 -0.27018514 -222.42766 0 1021300 -222.42766 -222.42766 -0.21661566 -0.40975897 -0.22243659 -0.017651423 -222.42766 0 1021400 -222.42766 -222.42766 0.0023966254 0.02024435 0.01404168 -0.027096154 -222.42766 0 1021500 -222.42766 -222.42766 -0.0021642596 -0.0023296816 -0.0021306343 -0.002032463 -222.42766 0 1021600 -222.42766 -222.42766 -5.795673e-05 -0.00011562548 -1.1557011e-05 -4.6687703e-05 -222.42766 0 1021700 -222.42766 -222.42766 -1.5640013e-06 -2.1411385e-06 -1.9978004e-06 -5.5306495e-07 -222.42766 0 1021701 -222.42766 -222.42766 2.1504102e-07 -1.088704e-07 -9.9702772e-08 8.5369623e-07 -222.42766 0 Loop time of 6.99541 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 = -222.427062833 -222.427663965 -222.427663965 Force two-norm initial, final = 0.650925 1.97811e-09 Force max component initial, final = 0.440013 1.88213e-09 Final line search alpha, max atom move = 1 1.88213e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2815 | 6.2815 | 6.2815 | 0.0 | 89.79 Neigh | 0.12636 | 0.12636 | 0.12636 | 0.0 | 1.81 Comm | 0.10524 | 0.10524 | 0.10524 | 0.0 | 1.50 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.02 Other | | 0.4807 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 52 Dangerous builds = 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 : 1021701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021701 -222.38344 -222.38344 51.753114 -183.10527 171.23103 167.13358 -222.38344 0 1021800 -222.38436 -222.38436 2.2654209 1.6567908 0.32203006 4.8174417 -222.38436 0 1021900 -222.38437 -222.38437 0.44939078 0.3570699 0.56696549 0.42413694 -222.38437 0 1022000 -222.38437 -222.38437 0.15093623 -0.38075217 0.15166938 0.68189149 -222.38437 0 1022100 -222.38437 -222.38437 0.0023205189 0.047674723 -0.021669473 -0.019043694 -222.38437 0 1022200 -222.38437 -222.38437 -0.0085720859 -0.0030430876 -0.0007886662 -0.021884504 -222.38437 0 1022300 -222.38437 -222.38437 -0.0063521365 -0.0087143196 -0.0070358418 -0.0033062481 -222.38437 0 1022400 -222.38437 -222.38437 -0.0034277661 -0.006438437 -0.0053265207 0.0014816594 -222.38437 0 1022465 -222.38437 -222.38437 6.5348002e-05 0.00016847301 -3.5223769e-05 6.2794761e-05 -222.38437 0 Loop time of 7.83864 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.383439022 -222.384371748 -222.384371748 Force two-norm initial, final = 0.67043 6.96047e-07 Force max component initial, final = 0.403748 3.71649e-07 Final line search alpha, max atom move = 1 3.71649e-07 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7366 | 6.7366 | 6.7366 | 0.0 | 85.94 Neigh | 0.36264 | 0.36264 | 0.36264 | 0.0 | 4.63 Comm | 0.22309 | 0.22309 | 0.22309 | 0.0 | 2.85 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.02 Other | | 0.5145 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022465 -222.33771 -222.33771 68.200778 -151.81881 157.67482 198.74632 -222.33771 0 1022500 -222.33877 -222.33877 -1.8394058 -3.7196405 0.63761299 -2.4361898 -222.33877 0 1022600 -222.33883 -222.33883 -0.89947448 -0.0022355997 -4.858497 2.1623092 -222.33883 0 1022700 -222.33884 -222.33884 -0.31027384 0.12013815 -0.36860845 -0.68235123 -222.33884 0 1022800 -222.33884 -222.33884 0.10951187 -0.16292164 0.3003926 0.19106465 -222.33884 0 1022900 -222.33884 -222.33884 0.0020376739 -0.011154161 -0.0094442753 0.026711458 -222.33884 0 1022973 -222.33884 -222.33884 -3.5984678e-06 -3.3340196e-05 -0.0001890365 0.00021158129 -222.33884 0 Loop time of 5.4055 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.337714631 -222.338835762 -222.338835762 Force two-norm initial, final = 0.65939 1.82429e-06 Force max component initial, final = 0.438291 4.66571e-07 Final line search alpha, max atom move = 1 4.66571e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5704 | 4.5704 | 4.5704 | 0.0 | 84.55 Neigh | 0.29353 | 0.29353 | 0.29353 | 0.0 | 5.43 Comm | 0.11341 | 0.11341 | 0.11341 | 0.0 | 2.10 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.02 Other | | 0.4269 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 1022973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022973 -222.29604 -222.29604 43.897272 -139.8025 93.529317 177.965 -222.29604 0 1023000 -222.29685 -222.29685 -6.1065935 -5.4328724 -23.263654 10.376746 -222.29685 0 1023100 -222.29694 -222.29694 0.79296292 0.97809589 0.97073962 0.43005325 -222.29694 0 1023200 -222.29694 -222.29694 0.098082124 0.30222577 -0.25716729 0.24918789 -222.29694 0 1023300 -222.29694 -222.29694 -0.027198681 -0.032478834 -0.030827412 -0.018289797 -222.29694 0 1023400 -222.29694 -222.29694 -0.011042776 -0.017258405 -0.0051722296 -0.010697693 -222.29694 0 1023409 -222.29694 -222.29694 6.0127711e-05 -0.00016032792 -6.3792104e-05 0.00040450316 -222.29694 0 Loop time of 4.55522 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.296035876 -222.296937308 -222.296937308 Force two-norm initial, final = 0.547151 2.4583e-06 Force max component initial, final = 0.392526 8.9212e-07 Final line search alpha, max atom move = 1 8.9212e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9408 | 3.9408 | 3.9408 | 0.0 | 86.51 Neigh | 0.33053 | 0.33053 | 0.33053 | 0.0 | 7.26 Comm | 0.080183 | 0.080183 | 0.080183 | 0.0 | 1.76 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.02 Other | | 0.2027 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1023409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023409 -222.26327 -222.26327 62.026978 -84.507108 113.53425 157.05379 -222.26327 0 1023500 -222.26394 -222.26394 -9.4507568 -11.577525 -2.5774577 -14.197288 -222.26394 0 1023600 -222.26395 -222.26395 0.13003019 0.45118482 -0.58990093 0.52880667 -222.26395 0 1023700 -222.26395 -222.26395 -0.30395908 -0.31194647 -0.18511214 -0.41481862 -222.26395 0 1023800 -222.26395 -222.26395 -0.00018760635 -0.012573002 -0.013658749 0.025668932 -222.26395 0 1023900 -222.26395 -222.26395 -0.0001074578 -9.6519779e-05 -0.00012740392 -9.8449687e-05 -222.26395 0 1024000 -222.26395 -222.26395 -9.4537472e-08 -1.4443088e-07 -8.0364572e-08 -5.8816963e-08 -222.26395 0 1024100 -222.26395 -222.26395 -1.6260542e-08 -2.3371645e-08 -2.4124356e-08 -1.2856239e-09 -222.26395 0 1024108 -222.26395 -222.26395 6.4072615e-09 1.7299466e-08 3.320965e-09 -1.3986461e-09 -222.26395 0 Loop time of 7.16555 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.263273017 -222.263948725 -222.263948725 Force two-norm initial, final = 0.472569 4.02721e-11 Force max component initial, final = 0.346447 3.81725e-11 Final line search alpha, max atom move = 1 3.81725e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3037 | 6.3037 | 6.3037 | 0.0 | 87.97 Neigh | 0.23105 | 0.23105 | 0.23105 | 0.0 | 3.22 Comm | 0.18373 | 0.18373 | 0.18373 | 0.0 | 2.56 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.02 Other | | 0.4454 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1024108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024108 -222.2421 -222.2421 36.110242 -59.369365 59.165825 108.53426 -222.2421 0 1024200 -222.24241 -222.24241 -0.28212537 -0.32391038 -0.20563513 -0.31683059 -222.24241 0 1024300 -222.24242 -222.24242 -0.31077059 -0.45336907 -0.035090659 -0.44385205 -222.24242 0 1024400 -222.24242 -222.24242 0.13139444 -0.35068723 0.31523329 0.42963726 -222.24242 0 1024500 -222.24242 -222.24242 0.12611438 0.41336787 -0.36242643 0.32740171 -222.24242 0 1024600 -222.24242 -222.24242 -0.02175312 -0.08191819 0.0030000488 0.013658781 -222.24242 0 1024700 -222.24242 -222.24242 -0.06408049 0.023182929 -0.20400829 -0.01141611 -222.24242 0 1024800 -222.24242 -222.24242 -0.064259412 -0.010900451 -0.13347227 -0.048405516 -222.24242 0 1024900 -222.24242 -222.24242 0.0016300336 0.0018188849 0.014587831 -0.011516615 -222.24242 0 1024976 -222.24242 -222.24242 0.00022165209 0.0010522027 -0.0014838323 0.0010965858 -222.24242 0 Loop time of 8.6773 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 = -222.24210035 -222.242417483 -222.242417483 Force two-norm initial, final = 0.306903 5.01605e-06 Force max component initial, final = 0.239457 3.27385e-06 Final line search alpha, max atom move = 1 3.27385e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5553 | 7.5553 | 7.5553 | 0.0 | 87.07 Neigh | 0.19727 | 0.19727 | 0.19727 | 0.0 | 2.27 Comm | 0.20487 | 0.20487 | 0.20487 | 0.0 | 2.36 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0017936 | 0.0017936 | 0.0017936 | 0.0 | 0.02 Other | | 0.7177 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 42 Dangerous builds = 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 : 1024976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024976 -222.23306 -222.23306 23.370118 -30.414515 41.260938 59.263931 -222.23306 0 1025000 -222.23313 -222.23313 -0.75385579 -0.55701097 -0.81346508 -0.89109133 -222.23313 0 1025100 -222.23314 -222.23314 0.30867425 1.2359371 0.2082954 -0.51820977 -222.23314 0 1025200 -222.23314 -222.23314 0.069576948 -0.54378147 0.17513006 0.57738226 -222.23314 0 1025300 -222.23314 -222.23314 -0.058693727 -0.35344685 -0.15296783 0.3303335 -222.23314 0 1025400 -222.23314 -222.23314 0.0044421513 0.0049251303 0.0033666287 0.0050346949 -222.23314 0 1025500 -222.23314 -222.23314 0.00046873962 0.00040688743 -0.00015207955 0.001151411 -222.23314 0 1025504 -222.23314 -222.23314 -0.00014806948 -0.00031738487 0.0010907712 -0.0012175947 -222.23314 0 Loop time of 5.30192 on 1 procs for 528 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.233063014 -222.233144151 -222.233144151 Force two-norm initial, final = 0.174694 3.77192e-06 Force max component initial, final = 0.130765 2.68659e-06 Final line search alpha, max atom move = 1 2.68659e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7382 | 4.7382 | 4.7382 | 0.0 | 89.37 Neigh | 0.075902 | 0.075902 | 0.075902 | 0.0 | 1.43 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 1.93 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.02 Other | | 0.3843 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1025504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025504 -222.23659 -222.23659 10.289896 10.646702 12.234312 7.9886748 -222.23659 0 1025600 -222.23661 -222.23661 0.11197073 0.013852745 0.22375569 0.098303765 -222.23661 0 1025700 -222.23662 -222.23662 0.27377582 0.041450773 0.53471283 0.24516385 -222.23662 0 1025800 -222.23662 -222.23662 0.011222053 0.035646422 -0.029430434 0.027450171 -222.23662 0 1025900 -222.23662 -222.23662 0.011080108 -0.057160755 -0.020250555 0.11065163 -222.23662 0 1026000 -222.23662 -222.23662 6.0707276e-05 0.00022945821 -0.0001455546 9.8218216e-05 -222.23662 0 1026100 -222.23662 -222.23662 6.3833511e-06 2.8580195e-05 7.2316263e-06 -1.6661768e-05 -222.23662 0 1026200 -222.23662 -222.23662 6.399942e-07 3.0854477e-07 5.9725739e-07 1.0141804e-06 -222.23662 0 1026247 -222.23662 -222.23662 -1.4240377e-08 -1.9306839e-08 -8.0709384e-09 -1.5343354e-08 -222.23662 0 Loop time of 7.34745 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.236593293 -222.236615354 -222.236615354 Force two-norm initial, final = 0.041512 8.96149e-11 Force max component initial, final = 0.0269964 4.26034e-11 Final line search alpha, max atom move = 1 4.26034e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5865 | 6.5865 | 6.5865 | 0.0 | 89.64 Neigh | 0.053125 | 0.053125 | 0.053125 | 0.0 | 0.72 Comm | 0.203 | 0.203 | 0.203 | 0.0 | 2.76 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.021983 | 0.021983 | 0.021983 | 0.0 | 0.30 Other | | 0.4826 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1026247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026247 -222.25234 -222.25234 -15.97406 48.451749 -34.174634 -62.199296 -222.25234 0 1026300 -222.25246 -222.25246 -7.3061322 -7.7641887 -7.0061051 -7.1481028 -222.25246 0 1026400 -222.25246 -222.25246 0.048166014 -0.23865787 0.19410369 0.18905222 -222.25246 0 1026500 -222.25246 -222.25246 0.27063553 0.3202805 0.33954365 0.15208242 -222.25246 0 1026600 -222.25246 -222.25246 0.0085942995 0.16116986 -0.12285702 -0.012529937 -222.25246 0 1026669 -222.25246 -222.25246 -0.017985618 -0.017598556 -0.015362596 -0.0209957 -222.25246 0 Loop time of 4.20174 on 1 procs for 422 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.252342721 -222.252463514 -222.252463514 Force two-norm initial, final = 0.192475 7.11241e-05 Force max component initial, final = 0.137253 4.63318e-05 Final line search alpha, max atom move = 1 4.63318e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.784 | 3.784 | 3.784 | 0.0 | 90.06 Neigh | 0.032774 | 0.032774 | 0.032774 | 0.0 | 0.78 Comm | 0.17515 | 0.17515 | 0.17515 | 0.0 | 4.17 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.02 Other | | 0.2088 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 1026669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026669 -222.27913 -222.27913 -33.932541 76.402942 -69.5461 -108.65446 -222.27913 0 1026700 -222.27947 -222.27947 9.797957 10.232893 8.8180549 10.342924 -222.27947 0 1026800 -222.27949 -222.27949 -1.3081912 -2.5167946 -5.5111051 4.103326 -222.27949 0 1026900 -222.27949 -222.27949 1.2120741 1.4959385 1.5515207 0.58876311 -222.27949 0 1027000 -222.27949 -222.27949 -0.43765129 0.33280982 0.017268564 -1.6630323 -222.27949 0 1027100 -222.2795 -222.2795 0.016832751 -0.0082253752 0.016177818 0.042545808 -222.2795 0 1027200 -222.2795 -222.2795 0.0011527047 0.0003518576 -0.0028488561 0.0059551126 -222.2795 0 1027264 -222.2795 -222.2795 7.1795724e-05 -9.571513e-05 0.00027708458 3.4017718e-05 -222.2795 0 Loop time of 6.5265 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 = -222.279127649 -222.279496394 -222.279496394 Force two-norm initial, final = 0.335849 1.12394e-06 Force max component initial, final = 0.239754 6.11405e-07 Final line search alpha, max atom move = 1 6.11405e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2151 | 5.2151 | 5.2151 | 0.0 | 79.91 Neigh | 0.63784 | 0.63784 | 0.63784 | 0.0 | 9.77 Comm | 0.11248 | 0.11248 | 0.11248 | 0.0 | 1.72 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.02 Other | | 0.5596 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 174 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 : 1027264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027264 -222.31565 -222.31565 -50.499984 110.13795 -115.5709 -146.067 -222.31565 0 1027300 -222.31629 -222.31629 13.362779 -1.9557249 20.62026 21.423803 -222.31629 0 1027400 -222.31633 -222.31633 0.48504846 -0.12214801 1.3577439 0.21954949 -222.31633 0 1027500 -222.31633 -222.31633 -0.18841783 -0.47724939 -0.17977751 0.091773401 -222.31633 0 1027600 -222.31633 -222.31633 -0.18609859 0.10944934 -0.27519595 -0.39254915 -222.31633 0 1027700 -222.31633 -222.31633 -0.076073045 -0.11636673 -0.03238919 -0.079463214 -222.31633 0 1027800 -222.31633 -222.31633 -0.02579075 -0.019715765 -0.037215336 -0.02044115 -222.31633 0 1027900 -222.31633 -222.31633 -0.00097579778 -0.00075159105 -0.0020844951 -9.1307215e-05 -222.31633 0 1027910 -222.31633 -222.31633 -4.3936582e-05 -0.00149189 0.0024259245 -0.0010658442 -222.31633 0 Loop time of 6.54485 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.315652547 -222.316332716 -222.316332716 Force two-norm initial, final = 0.483729 8.09142e-06 Force max component initial, final = 0.322279 5.35264e-06 Final line search alpha, max atom move = 1 5.35264e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5645 | 5.5645 | 5.5645 | 0.0 | 85.02 Neigh | 0.28569 | 0.28569 | 0.28569 | 0.0 | 4.37 Comm | 0.20964 | 0.20964 | 0.20964 | 0.0 | 3.20 Output | 0.016481 | 0.016481 | 0.016481 | 0.0 | 0.25 Modify | 0.037866 | 0.037866 | 0.037866 | 0.0 | 0.58 Other | | 0.4307 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1027910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027910 -222.35815 -222.35815 -35.433696 155.06068 -102.64367 -158.7181 -222.35815 0 1028000 -222.35897 -222.35897 0.88001598 1.3174749 1.6241685 -0.30159553 -222.35897 0 1028100 -222.35898 -222.35898 0.23153097 -0.38019281 0.31639313 0.75839259 -222.35898 0 1028200 -222.35898 -222.35898 0.087686144 -0.043222782 0.30545824 0.00082297931 -222.35898 0 1028300 -222.35898 -222.35898 -0.23444582 -0.21538262 -0.20305306 -0.28490179 -222.35898 0 1028400 -222.35898 -222.35898 4.3355931e-05 -0.0010068757 0.0014007435 -0.0002638 -222.35898 0 1028405 -222.35898 -222.35898 -0.0099765177 -0.0122793 -0.0092134658 -0.0084367873 -222.35898 0 Loop time of 5.14673 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.358147229 -222.358978491 -222.358978491 Force two-norm initial, final = 0.546061 3.88968e-05 Force max component initial, final = 0.350148 2.70801e-05 Final line search alpha, max atom move = 1 2.70801e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4659 | 4.4659 | 4.4659 | 0.0 | 86.77 Neigh | 0.20749 | 0.20749 | 0.20749 | 0.0 | 4.03 Comm | 0.11998 | 0.11998 | 0.11998 | 0.0 | 2.33 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.017324 | 0.017324 | 0.017324 | 0.0 | 0.34 Other | | 0.3358 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 78 Dangerous builds = 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 : 1028405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028405 -222.40118 -222.40118 -56.080428 156.75212 -157.38263 -167.61078 -222.40118 0 1028500 -222.40213 -222.40213 1.2981796 1.4356948 1.323895 1.1349491 -222.40213 0 1028600 -222.40214 -222.40214 0.030466948 0.0305143 0.068778839 -0.0078922951 -222.40214 0 1028700 -222.40214 -222.40214 -0.0043057398 0.0065970392 -0.018598557 -0.00091570154 -222.40214 0 1028800 -222.40214 -222.40214 2.2274905e-06 1.464643e-06 -3.1618861e-07 5.5340172e-06 -222.40214 0 1028849 -222.40214 -222.40214 -6.0790214e-08 1.0119033e-06 -5.9417969e-07 -6.0009428e-07 -222.40214 0 Loop time of 4.64777 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 = -222.401175039 -222.402138714 -222.402138714 Force two-norm initial, final = 0.620525 2.97758e-09 Force max component initial, final = 0.369732 2.23121e-09 Final line search alpha, max atom move = 1 2.23121e-09 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9398 | 3.9398 | 3.9398 | 0.0 | 84.77 Neigh | 0.31201 | 0.31201 | 0.31201 | 0.0 | 6.71 Comm | 0.14636 | 0.14636 | 0.14636 | 0.0 | 3.15 Output | 0.020453 | 0.020453 | 0.020453 | 0.0 | 0.44 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.02 Other | | 0.2282 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1028849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028849 -222.43963 -222.43963 -9.9835402 213.96601 -142.21588 -101.70075 -222.43963 0 1028900 -222.44023 -222.44023 -10.716982 -14.160188 -6.6144566 -11.376302 -222.44023 0 1029000 -222.44026 -222.44026 0.23011831 -0.020146681 0.23250643 0.47799519 -222.44026 0 1029100 -222.44026 -222.44026 -0.29112983 -0.44485802 -0.23789121 -0.19064025 -222.44026 0 1029200 -222.44026 -222.44026 0.057388472 -0.0064048631 0.13499177 0.043578507 -222.44026 0 1029300 -222.44026 -222.44026 0.061564727 0.070818004 -0.013935951 0.12781213 -222.44026 0 1029399 -222.44026 -222.44026 -0.0018579251 -0.0021262224 -0.003965739 0.00051818617 -222.44026 0 Loop time of 5.6616 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 = -222.439631229 -222.440257786 -222.440257786 Force two-norm initial, final = 0.613786 1.14681e-05 Force max component initial, final = 0.471921 8.74884e-06 Final line search alpha, max atom move = 1 8.74884e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8209 | 4.8209 | 4.8209 | 0.0 | 85.15 Neigh | 0.2862 | 0.2862 | 0.2862 | 0.0 | 5.06 Comm | 0.12154 | 0.12154 | 0.12154 | 0.0 | 2.15 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.02 Other | | 0.4316 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 74 Dangerous builds = 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 : 1029399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029399 -222.46525 -222.46525 -11.119599 210.41817 -169.56361 -74.21336 -222.46525 0 1029400 -222.4654 -222.4654 13.576719 13.619167 -3.7396386 30.850628 -222.4654 0 1029500 -222.46561 -222.46561 -0.20173749 -1.2899497 0.46715901 0.21757824 -222.46561 0 1029600 -222.46562 -222.46562 -0.20183988 -0.096483568 -1.0659344 0.55689829 -222.46562 0 1029700 -222.46562 -222.46562 0.24963459 0.38641685 0.25837958 0.10410733 -222.46562 0 1029800 -222.46562 -222.46562 -0.026066289 -0.016576157 -0.023400877 -0.038221831 -222.46562 0 1029900 -222.46562 -222.46562 0.00090496012 0.00038179831 0.0029749086 -0.00064182658 -222.46562 0 1030000 -222.46562 -222.46562 0.00063185598 -0.00067731688 0.0011312765 0.0014416083 -222.46562 0 1030100 -222.46562 -222.46562 0.00036445204 0.0029413281 -0.0016124623 -0.00023550963 -222.46562 0 1030110 -222.46562 -222.46562 0.0017736517 0.0018879041 0.0018505026 0.0015825484 -222.46562 0 Loop time of 7.16155 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.465246576 -222.465617055 -222.465617055 Force two-norm initial, final = 0.620023 6.8614e-06 Force max component initial, final = 0.464084 4.16215e-06 Final line search alpha, max atom move = 1 4.16215e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2959 | 6.2959 | 6.2959 | 0.0 | 87.91 Neigh | 0.22177 | 0.22177 | 0.22177 | 0.0 | 3.10 Comm | 0.22416 | 0.22416 | 0.22416 | 0.0 | 3.13 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.021764 | 0.021764 | 0.021764 | 0.0 | 0.30 Other | | 0.3977 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1030110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030110 -222.47022 -222.47022 -4.4416792 179.07823 -174.54509 -17.858177 -222.47022 0 1030200 -222.47036 -222.47036 -0.076962249 -0.084971464 -0.17207356 0.026158281 -222.47036 0 1030300 -222.47036 -222.47036 -0.020320716 -0.0070467336 -0.036863385 -0.017052028 -222.47036 0 1030400 -222.47036 -222.47036 0.0016006968 0.0080422051 -0.0079514374 0.0047113226 -222.47036 0 1030500 -222.47036 -222.47036 -0.00035013277 -0.00017852827 -0.00040023983 -0.00047163021 -222.47036 0 1030600 -222.47036 -222.47036 -2.0371516e-08 1.4471853e-08 -4.5197307e-08 -3.0389096e-08 -222.47036 0 1030684 -222.47036 -222.47036 -1.5856177e-08 -1.4935051e-08 -2.1638398e-08 -1.0995081e-08 -222.47036 0 Loop time of 5.65908 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 = -222.470222132 -222.470364543 -222.470364543 Force two-norm initial, final = 0.553102 6.87225e-11 Force max component initial, final = 0.394951 4.77374e-11 Final line search alpha, max atom move = 1 4.77374e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0222 | 5.0222 | 5.0222 | 0.0 | 88.75 Neigh | 0.10636 | 0.10636 | 0.10636 | 0.0 | 1.88 Comm | 0.082728 | 0.082728 | 0.082728 | 0.0 | 1.46 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.02 Other | | 0.4465 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 14 Dangerous builds = 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 : 1030684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030684 -222.44825 -222.44825 -5.4731414 128.49877 -187.43398 42.515791 -222.44825 0 1030700 -222.44848 -222.44848 -2.1695042 -1.040953 -3.8654874 -1.6020721 -222.44848 0 1030800 -222.4485 -222.4485 0.081830387 0.17841356 -0.68770484 0.75478245 -222.4485 0 1030900 -222.4485 -222.4485 0.33782707 -0.13105453 0.05038615 1.0941496 -222.4485 0 1031000 -222.4485 -222.4485 0.53621474 0.31095016 0.58639476 0.71129931 -222.4485 0 1031100 -222.4485 -222.4485 0.017466378 0.070183117 0.10357089 -0.12135488 -222.4485 0 1031200 -222.4485 -222.4485 0.089127848 0.09714955 0.054216216 0.11601778 -222.4485 0 1031300 -222.4485 -222.4485 0.0023157961 0.0035368157 0.0043504744 -0.00093990174 -222.4485 0 1031400 -222.4485 -222.4485 -0.00025747889 -0.031158929 0.073882783 -0.043496291 -222.4485 0 1031480 -222.4485 -222.4485 -6.4957381e-05 0.0019870118 -0.00034647159 -0.0018354124 -222.4485 0 Loop time of 7.87708 on 1 procs for 796 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.448249455 -222.44850079 -222.44850079 Force two-norm initial, final = 0.511742 6.02065e-06 Force max component initial, final = 0.413375 4.38112e-06 Final line search alpha, max atom move = 1 4.38112e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0805 | 7.0805 | 7.0805 | 0.0 | 89.89 Neigh | 0.055527 | 0.055527 | 0.055527 | 0.0 | 0.70 Comm | 0.20917 | 0.20917 | 0.20917 | 0.0 | 2.66 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.02 Other | | 0.53 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031480 -222.39615 -222.39615 44.897911 113.68871 -160.15101 181.15602 -222.39615 0 1031500 -222.39719 -222.39719 -0.95284307 -7.7739869 -3.0253099 7.9407676 -222.39719 0 1031600 -222.39737 -222.39737 -5.4541644 -8.485021 0.31794645 -8.1954187 -222.39737 0 1031700 -222.39738 -222.39738 -0.12785914 -0.39190169 -0.84968893 0.85801319 -222.39738 0 1031800 -222.39738 -222.39738 0.2092638 0.36996881 0.096729372 0.16109323 -222.39738 0 1031900 -222.39738 -222.39738 0.11441088 0.22559879 0.033760634 0.083873223 -222.39738 0 1032000 -222.39738 -222.39738 0.053810661 -0.105104 0.2506408 0.015895186 -222.39738 0 1032100 -222.39738 -222.39738 0.040470795 0.09839841 -0.050431525 0.0734455 -222.39738 0 1032200 -222.39738 -222.39738 0.0082786524 0.00084019237 0.0088094521 0.015186313 -222.39738 0 1032300 -222.39738 -222.39738 0.0057223795 -0.00092232044 0.0085037486 0.0095857105 -222.39738 0 1032345 -222.39738 -222.39738 -0.00017034083 -0.00025779824 0.00066797102 -0.00092119526 -222.39738 0 Loop time of 8.75923 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.39614775 -222.397378872 -222.397378872 Force two-norm initial, final = 0.599338 3.24586e-06 Force max component initial, final = 0.399525 2.03141e-06 Final line search alpha, max atom move = 1 2.03141e-06 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6234 | 7.6234 | 7.6234 | 0.0 | 87.03 Neigh | 0.29525 | 0.29525 | 0.29525 | 0.0 | 3.37 Comm | 0.19044 | 0.19044 | 0.19044 | 0.0 | 2.17 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.02202 | 0.02202 | 0.02202 | 0.0 | 0.25 Other | | 0.6278 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 1032345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032345 -222.31602 -222.31602 87.070791 83.448296 -141.45507 319.21914 -222.31602 0 1032400 -222.31896 -222.31896 7.1380699 15.980975 -1.2692798 6.7025146 -222.31896 0 1032500 -222.31905 -222.31905 0.85724304 0.38136416 1.7061935 0.4841715 -222.31905 0 1032600 -222.31905 -222.31905 0.20677272 -0.3778705 0.53150661 0.46668204 -222.31905 0 1032700 -222.31905 -222.31905 -0.00041542104 -0.015327469 -0.012563096 0.026644302 -222.31905 0 1032800 -222.31905 -222.31905 -0.00012042786 0.0016951533 0.001892018 -0.0039484549 -222.31905 0 1032870 -222.31905 -222.31905 -0.00021701903 -0.00014023813 -9.9519791e-05 -0.00041129917 -222.31905 0 Loop time of 5.5054 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.316018177 -222.319054863 -222.319054863 Force two-norm initial, final = 0.810585 9.97987e-07 Force max component initial, final = 0.704086 9.0705e-07 Final line search alpha, max atom move = 1 9.0705e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7787 | 4.7787 | 4.7787 | 0.0 | 86.80 Neigh | 0.25171 | 0.25171 | 0.25171 | 0.0 | 4.57 Comm | 0.097312 | 0.097312 | 0.097312 | 0.0 | 1.77 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.021381 | 0.021381 | 0.021381 | 0.0 | 0.39 Other | | 0.3561 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1032870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032870 -222.21324 -222.21324 104.59687 12.046442 -120.39586 422.14004 -222.21324 0 1032900 -222.2178 -222.2178 35.261523 65.342589 -15.844294 56.286273 -222.2178 0 1033000 -222.21828 -222.21828 3.4097295 2.5960138 9.096141 -1.4629662 -222.21828 0 1033100 -222.21828 -222.21828 0.14193889 0.73457864 0.76475197 -1.073514 -222.21828 0 1033200 -222.21828 -222.21828 -0.079139538 -0.14031244 -0.066161741 -0.03094443 -222.21828 0 1033300 -222.21828 -222.21828 0.057360218 0.042253255 0.084578417 0.045248983 -222.21828 0 1033370 -222.21828 -222.21828 0.00070671883 0.0018594863 0.0011073259 -0.00084665575 -222.21828 0 Loop time of 5.26251 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.213244347 -222.218279895 -222.218279895 Force two-norm initial, final = 0.994852 5.52567e-06 Force max component initial, final = 0.931289 4.10357e-06 Final line search alpha, max atom move = 1 4.10357e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3447 | 4.3447 | 4.3447 | 0.0 | 82.56 Neigh | 0.34484 | 0.34484 | 0.34484 | 0.0 | 6.55 Comm | 0.24309 | 0.24309 | 0.24309 | 0.0 | 4.62 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.02 Other | | 0.3287 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 91 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 : 1033370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033370 -222.0936 -222.0936 124.64422 -31.947845 -97.899799 503.78031 -222.0936 0 1033400 -222.09994 -222.09994 -29.534104 68.619861 -121.0169 -36.205269 -222.09994 0 1033500 -222.10044 -222.10044 -1.7650872 -0.85904197 -3.5104778 -0.92574191 -222.10044 0 1033600 -222.10046 -222.10046 -0.30560842 -0.83497697 -0.50850245 0.42665415 -222.10046 0 1033700 -222.10046 -222.10046 -0.46065473 -0.37877105 -0.55588363 -0.44730951 -222.10046 0 1033800 -222.10046 -222.10046 -0.0014807858 0.0025960617 -0.009187981 0.0021495619 -222.10046 0 1033900 -222.10046 -222.10046 0.0047536181 0.0030363438 0.0060927234 0.0051317873 -222.10046 0 1033905 -222.10046 -222.10046 -0.031877623 -0.044746005 -0.043379805 -0.00750706 -222.10046 0 Loop time of 5.77857 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.093601357 -222.100463261 -222.100463261 Force two-norm initial, final = 1.1655 0.00013921 Force max component initial, final = 1.11169 9.87862e-05 Final line search alpha, max atom move = 1 9.87862e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7689 | 4.7689 | 4.7689 | 0.0 | 82.53 Neigh | 0.55074 | 0.55074 | 0.55074 | 0.0 | 9.53 Comm | 0.10395 | 0.10395 | 0.10395 | 0.0 | 1.80 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.021384 | 0.021384 | 0.021384 | 0.0 | 0.37 Other | | 0.3334 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 135 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 : 1033905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033905 -221.96547 -221.96547 136.67658 -67.814966 -76.180788 554.02549 -221.96547 0 1034000 -221.97337 -221.97337 0.94206134 5.6509001 3.8419639 -6.66668 -221.97337 0 1034100 -221.97346 -221.97346 -0.16833279 -1.5886591 -0.089334731 1.1729954 -221.97346 0 1034200 -221.97346 -221.97346 -0.058037714 0.51543077 -1.2508872 0.56134327 -221.97346 0 1034300 -221.97346 -221.97346 0.072473859 0.53906577 0.19806394 -0.51970814 -221.97346 0 1034400 -221.97346 -221.97346 0.30174724 0.40620213 0.18178868 0.31725089 -221.97346 0 1034487 -221.97346 -221.97346 -0.0074939553 -0.024110843 -0.0049685917 0.0065975692 -221.97346 0 Loop time of 6.07535 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 = -221.965471758 -221.973458823 -221.973458823 Force two-norm initial, final = 1.2766 5.78371e-05 Force max component initial, final = 1.22296 5.32517e-05 Final line search alpha, max atom move = 1 5.32517e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1937 | 5.1937 | 5.1937 | 0.0 | 85.49 Neigh | 0.35191 | 0.35191 | 0.35191 | 0.0 | 5.79 Comm | 0.087588 | 0.087588 | 0.087588 | 0.0 | 1.44 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 0.02 Other | | 0.4407 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 96 Dangerous builds = 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 : 1034487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034487 -221.83643 -221.83643 140.69177 -92.943999 -57.272916 572.29222 -221.83643 0 1034500 -221.84298 -221.84298 21.933973 95.063807 -51.805958 22.544069 -221.84298 0 1034600 -221.84461 -221.84461 15.935883 12.369385 17.056232 18.382032 -221.84461 0 1034700 -221.84468 -221.84468 -0.82878878 -0.79229064 -0.48195987 -1.2121158 -221.84468 0 1034800 -221.84468 -221.84468 -0.0057489819 -0.1503134 0.088974907 0.044091544 -221.84468 0 1034900 -221.84468 -221.84468 -0.0037442598 -0.003555309 -0.0035450058 -0.0041324644 -221.84468 0 1035000 -221.84468 -221.84468 -9.4131886e-07 -8.0677049e-06 -6.9132574e-06 1.2157006e-05 -221.84468 0 1035100 -221.84468 -221.84468 5.7404132e-10 9.5593454e-10 6.324372e-10 1.3375221e-10 -221.84468 0 1035151 -221.84468 -221.84468 -1.6925359e-10 -6.3435895e-11 2.4938496e-10 -6.9370984e-10 -221.84468 0 Loop time of 7.09375 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 = -221.836431485 -221.844680079 -221.844680079 Force two-norm initial, final = 1.31973 2.34955e-12 Force max component initial, final = 1.26375 1.5316e-12 Final line search alpha, max atom move = 1 1.5316e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9237 | 5.9237 | 5.9237 | 0.0 | 83.51 Neigh | 0.56001 | 0.56001 | 0.56001 | 0.0 | 7.89 Comm | 0.2111 | 0.2111 | 0.2111 | 0.0 | 2.98 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.021681 | 0.021681 | 0.021681 | 0.0 | 0.31 Other | | 0.377 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 148 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 : 1035151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035151 -221.7124 -221.7124 137.77122 -107.02502 -41.780126 562.11881 -221.7124 0 1035200 -221.71984 -221.71984 10.349145 3.6350225 -3.4110987 30.82351 -221.71984 0 1035300 -221.72015 -221.72015 -1.0651793 -0.21606707 0.28553 -3.2650007 -221.72015 0 1035400 -221.72015 -221.72015 0.54843745 0.86384228 0.28908638 0.4923837 -221.72015 0 1035500 -221.72015 -221.72015 -0.0060816027 0.017840778 -0.0066358338 -0.029449752 -221.72015 0 1035600 -221.72015 -221.72015 0.0015800297 -0.016412643 0.0025670821 0.018585649 -221.72015 0 1035700 -221.72015 -221.72015 0.0056901625 0.02957605 -0.058281703 0.045776141 -221.72015 0 1035800 -221.72015 -221.72015 0.00018712628 -3.1173136e-05 0.0011823405 -0.00058978856 -221.72015 0 1035900 -221.72015 -221.72015 1.5722734e-05 -7.0207237e-05 0.00091512562 -0.00079775018 -221.72015 0 1036000 -221.72015 -221.72015 8.6211361e-08 8.2850053e-08 9.2351475e-08 8.3432556e-08 -221.72015 0 1036099 -221.72015 -221.72015 2.3126403e-09 3.9429253e-09 2.4793948e-09 5.156007e-10 -221.72015 0 Loop time of 9.78354 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 = -221.712402674 -221.720152162 -221.720152162 Force two-norm initial, final = 1.29908 2.1714e-11 Force max component initial, final = 1.24177 8.71544e-12 Final line search alpha, max atom move = 1 8.71544e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2939 | 8.2939 | 8.2939 | 0.0 | 84.77 Neigh | 0.41672 | 0.41672 | 0.41672 | 0.0 | 4.26 Comm | 0.29421 | 0.29421 | 0.29421 | 0.0 | 3.01 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0019865 | 0.0019865 | 0.0019865 | 0.0 | 0.02 Other | | 0.7764 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 140 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 : 1036099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036099 -221.73495 -221.73495 -15.661962 -0.72445736 17.952 -64.213429 -221.73495 0 1036100 -221.73495 -221.73495 8.8401318 8.0670699 13.497678 4.955647 -221.73495 0 1036200 -221.73505 -221.73505 -0.66185111 0.54842012 -1.3607962 -1.1731772 -221.73505 0 1036300 -221.73505 -221.73505 0.12634941 -0.17326198 0.60249863 -0.050188424 -221.73505 0 1036400 -221.73505 -221.73505 -0.00023158248 -0.10229615 0.062622477 0.038978924 -221.73505 0 1036500 -221.73505 -221.73505 0.0042985577 -0.016147927 -0.0038844949 0.032928095 -221.73505 0 1036600 -221.73505 -221.73505 -0.00010942358 -0.00025515992 -0.00052675843 0.00045364762 -221.73505 0 1036636 -221.73505 -221.73505 -4.2396494e-05 0.0011648294 0.00038566609 -0.001677685 -221.73505 0 Loop time of 5.37993 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.734946425 -221.735052323 -221.735052323 Force two-norm initial, final = 0.150743 4.60699e-06 Force max component initial, final = 0.14191 3.7077e-06 Final line search alpha, max atom move = 1 3.7077e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6929 | 4.6929 | 4.6929 | 0.0 | 87.23 Neigh | 0.13624 | 0.13624 | 0.13624 | 0.0 | 2.53 Comm | 0.15991 | 0.15991 | 0.15991 | 0.0 | 2.97 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.02 Other | | 0.3896 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 36 Dangerous builds = 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 : 1036636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036636 -221.6137 -221.6137 127.97768 -112.17827 -26.644666 522.75598 -221.6137 0 1036700 -221.62016 -221.62016 -3.7069321 -4.3747533 -2.3069896 -4.4390534 -221.62016 0 1036800 -221.62028 -221.62028 0.0284066 -2.5512708 1.8272479 0.80924262 -221.62028 0 1036900 -221.62029 -221.62029 0.10650979 0.81995041 -2.16489 1.664469 -221.62029 0 1037000 -221.62029 -221.62029 -0.086487335 -0.10916619 -0.22578523 0.075489415 -221.62029 0 1037100 -221.62029 -221.62029 0.0031001282 -0.0083600147 0.019998464 -0.0023380649 -221.62029 0 1037200 -221.62029 -221.62029 0.012928431 0.014246234 0.0094882637 0.015050797 -221.62029 0 1037300 -221.62029 -221.62029 -3.9213537e-05 5.7669942e-05 -0.00011832533 -5.6985222e-05 -221.62029 0 1037400 -221.62029 -221.62029 4.6794705e-06 -1.1906828e-05 -1.2309701e-05 3.825494e-05 -221.62029 0 1037445 -221.62029 -221.62029 -1.9413474e-08 -6.0809617e-09 -1.1072307e-08 -4.1087152e-08 -221.62029 0 Loop time of 8.42439 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.613700189 -221.620289735 -221.620289735 Force two-norm initial, final = 1.21163 1.04111e-10 Force max component initial, final = 1.15522 9.0787e-11 Final line search alpha, max atom move = 1 9.0787e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1619 | 7.1619 | 7.1619 | 0.0 | 85.01 Neigh | 0.52512 | 0.52512 | 0.52512 | 0.0 | 6.23 Comm | 0.11395 | 0.11395 | 0.11395 | 0.0 | 1.35 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.017964 | 0.017964 | 0.017964 | 0.0 | 0.21 Other | | 0.6051 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1037445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037445 -221.5122 -221.5122 101.69937 -138.12398 -24.602654 467.82474 -221.5122 0 1037500 -221.51719 -221.51719 -3.9053526 -2.2493423 -2.428578 -7.0381376 -221.51719 0 1037600 -221.51741 -221.51741 -0.23523914 0.50596551 -0.62818313 -0.5834998 -221.51741 0 1037700 -221.51741 -221.51741 -0.34469999 0.13473517 -1.3524881 0.18365298 -221.51741 0 1037800 -221.51741 -221.51741 -0.21904339 -0.27070248 -0.17045601 -0.21597168 -221.51741 0 1037900 -221.51741 -221.51741 -0.069893164 -0.1300301 -0.030085753 -0.049563639 -221.51741 0 1038000 -221.51741 -221.51741 -0.0064435429 0.0046504183 -0.0023110415 -0.021670006 -221.51741 0 1038100 -221.51741 -221.51741 -0.00036305913 -0.00036894798 -0.00054196606 -0.00017826335 -221.51741 0 1038172 -221.51741 -221.51741 4.4881028e-05 1.7893797e-05 7.1783612e-05 4.4965674e-05 -221.51741 0 Loop time of 7.53865 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.512204288 -221.517408445 -221.517408445 Force two-norm initial, final = 1.10426 1.91924e-07 Force max component initial, final = 1.03423 1.58733e-07 Final line search alpha, max atom move = 1 1.58733e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2818 | 6.2818 | 6.2818 | 0.0 | 83.33 Neigh | 0.45665 | 0.45665 | 0.45665 | 0.0 | 6.06 Comm | 0.13403 | 0.13403 | 0.13403 | 0.0 | 1.78 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.02 Other | | 0.6644 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 1038172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038172 -221.42472 -221.42472 100.12138 -100.42518 -11.967505 412.75682 -221.42472 0 1038200 -221.42835 -221.42835 7.1261151 62.301879 -39.789028 -1.1345056 -221.42835 0 1038300 -221.4287 -221.4287 -1.8909905 -1.7170694 -1.1562002 -2.7997018 -221.4287 0 1038400 -221.42871 -221.42871 0.3803522 -0.028846924 1.1696486 0.0002548877 -221.42871 0 1038500 -221.42871 -221.42871 -0.68493392 -0.52260827 -0.72339578 -0.80879771 -221.42871 0 1038600 -221.42871 -221.42871 0.00060621691 0.012217601 0.001490763 -0.011889713 -221.42871 0 1038700 -221.42871 -221.42871 -2.7899915e-05 -0.00019829837 -0.0016406425 0.0017552411 -221.42871 0 1038800 -221.42871 -221.42871 -7.3841164e-06 0.00083824073 -0.00059956054 -0.00026083253 -221.42871 0 1038900 -221.42871 -221.42871 -2.2368556e-07 -1.4945599e-06 1.6056624e-06 -7.8215917e-07 -221.42871 0 1038981 -221.42871 -221.42871 -3.1352311e-09 -2.7447148e-09 6.8126853e-09 -1.3473664e-08 -221.42871 0 Loop time of 8.3597 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.424718003 -221.428714509 -221.428714509 Force two-norm initial, final = 0.961219 5.59136e-11 Force max component initial, final = 0.912784 2.97942e-11 Final line search alpha, max atom move = 1 2.97942e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3255 | 7.3255 | 7.3255 | 0.0 | 87.63 Neigh | 0.428 | 0.428 | 0.428 | 0.0 | 5.12 Comm | 0.11306 | 0.11306 | 0.11306 | 0.0 | 1.35 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0016956 | 0.0016956 | 0.0016956 | 0.0 | 0.02 Other | | 0.4911 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038981 -221.35247 -221.35247 76.444197 -98.791513 -11.617533 339.74164 -221.35247 0 1039000 -221.35483 -221.35483 -3.6742779 -17.103717 -2.2195457 8.3004286 -221.35483 0 1039100 -221.35514 -221.35514 8.5331546 0.54599455 5.0477868 20.005682 -221.35514 0 1039200 -221.35516 -221.35516 -0.31590722 0.3382304 0.070037311 -1.3559894 -221.35516 0 1039300 -221.35516 -221.35516 0.18604576 0.060282336 0.32822433 0.16963062 -221.35516 0 1039400 -221.35516 -221.35516 0.00095517585 0.00082864382 0.0010766 0.00096028376 -221.35516 0 1039500 -221.35516 -221.35516 3.5405697e-05 2.1881004e-05 5.3724499e-05 3.0611589e-05 -221.35516 0 1039600 -221.35516 -221.35516 2.1794601e-08 5.1876893e-08 -6.1233974e-08 7.4740884e-08 -221.35516 0 1039688 -221.35516 -221.35516 -1.6512934e-09 -2.4769066e-09 -2.2033407e-09 -2.736329e-10 -221.35516 0 Loop time of 7.35124 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.352468914 -221.355162936 -221.355162936 Force two-norm initial, final = 0.800183 9.17897e-12 Force max component initial, final = 0.751555 5.48129e-12 Final line search alpha, max atom move = 1 5.48129e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2575 | 6.2575 | 6.2575 | 0.0 | 85.12 Neigh | 0.43909 | 0.43909 | 0.43909 | 0.0 | 5.97 Comm | 0.21067 | 0.21067 | 0.21067 | 0.0 | 2.87 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.021758 | 0.021758 | 0.021758 | 0.0 | 0.30 Other | | 0.422 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 1039688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039688 -221.297 -221.297 43.433582 -94.10531 -15.691455 240.09751 -221.297 0 1039700 -221.29819 -221.29819 -13.551326 -20.312302 -14.368079 -5.9735973 -221.29819 0 1039800 -221.29846 -221.29846 2.1591312 -0.40067717 5.2010528 1.677018 -221.29846 0 1039900 -221.29848 -221.29848 0.2488969 0.31915494 -0.25038863 0.6779244 -221.29848 0 1040000 -221.29848 -221.29848 0.003618921 -0.022597943 0.13928164 -0.10582693 -221.29848 0 1040100 -221.29848 -221.29848 0.082784488 0.063043127 0.013116371 0.17219397 -221.29848 0 1040200 -221.29848 -221.29848 0.0037636091 -0.010588209 0.010333652 0.011545384 -221.29848 0 1040300 -221.29848 -221.29848 0.008061493 -0.014220193 0.020471526 0.017933146 -221.29848 0 1040400 -221.29848 -221.29848 -0.0016644469 -0.0016836991 -0.0016236785 -0.001685963 -221.29848 0 1040500 -221.29848 -221.29848 0.00082295865 0.00090867798 0.00098686385 0.00057333412 -221.29848 0 1040600 -221.29848 -221.29848 3.3238203e-07 3.5560928e-07 2.8313322e-07 3.584036e-07 -221.29848 0 1040700 -221.29848 -221.29848 -2.9818024e-09 -4.1930475e-08 -3.732905e-08 7.0314117e-08 -221.29848 0 1040764 -221.29848 -221.29848 -1.7238e-08 1.5341871e-08 -4.4762581e-08 -2.229329e-08 -221.29848 0 Loop time of 10.8412 on 1 procs for 1076 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.297000281 -221.298479867 -221.298479867 Force two-norm initial, final = 0.584872 1.20129e-10 Force max component initial, final = 0.531264 9.9058e-11 Final line search alpha, max atom move = 1 9.9058e-11 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5803 | 9.5803 | 9.5803 | 0.0 | 88.37 Neigh | 0.33884 | 0.33884 | 0.33884 | 0.0 | 3.13 Comm | 0.2631 | 0.2631 | 0.2631 | 0.0 | 2.43 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.022493 | 0.022493 | 0.022493 | 0.0 | 0.21 Other | | 0.636 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 1040764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040764 -221.2579 -221.2579 31.247992 -61.030833 -9.352946 164.12775 -221.2579 0 1040800 -221.25856 -221.25856 -0.45071016 3.196677 -4.1905929 -0.35821451 -221.25856 0 1040900 -221.25861 -221.25861 -0.93971207 2.3452053 1.0130557 -6.1773972 -221.25861 0 1041000 -221.25861 -221.25861 0.19368883 -0.1234844 0.40873403 0.29581687 -221.25861 0 1041100 -221.25861 -221.25861 -0.055858691 -0.25279579 0.14127182 -0.0560521 -221.25861 0 1041200 -221.25861 -221.25861 -0.0036163104 -0.0034962466 -0.0050846259 -0.0022680589 -221.25861 0 1041300 -221.25861 -221.25861 -1.697485e-05 2.2816324e-05 -3.005436e-05 -4.3686514e-05 -221.25861 0 1041400 -221.25861 -221.25861 -2.8814413e-07 -1.8047131e-06 2.8552693e-07 6.5475378e-07 -221.25861 0 1041405 -221.25861 -221.25861 6.2458294e-06 9.6852974e-06 4.4369769e-06 4.6152138e-06 -221.25861 0 Loop time of 6.60348 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.257903198 -221.258611164 -221.258611164 Force two-norm initial, final = 0.397574 2.59211e-08 Force max component initial, final = 0.363224 2.1438e-08 Final line search alpha, max atom move = 1 2.1438e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6104 | 5.6104 | 5.6104 | 0.0 | 84.96 Neigh | 0.33442 | 0.33442 | 0.33442 | 0.0 | 5.06 Comm | 0.18215 | 0.18215 | 0.18215 | 0.0 | 2.76 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.021649 | 0.021649 | 0.021649 | 0.0 | 0.33 Other | | 0.4546 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 1041405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041405 -221.23536 -221.23536 25.971582 -27.700371 -1.2160713 106.83119 -221.23536 0 1041500 -221.23563 -221.23563 -1.2033545 -1.5372241 -0.99495966 -1.0778798 -221.23563 0 1041600 -221.23563 -221.23563 0.097008708 -0.036855687 0.57299392 -0.24511211 -221.23563 0 1041700 -221.23563 -221.23563 0.00066463501 -0.0014326645 0.0025142021 0.00091236742 -221.23563 0 1041800 -221.23563 -221.23563 -0.011769696 -0.0093567413 -0.013126372 -0.012825976 -221.23563 0 1041900 -221.23563 -221.23563 -3.6321913e-06 -2.6640892e-06 -4.7716456e-06 -3.4608389e-06 -221.23563 0 1042000 -221.23563 -221.23563 -5.3579836e-09 -4.5034349e-09 -4.690639e-09 -6.879877e-09 -221.23563 0 1042084 -221.23563 -221.23563 -2.2784924e-09 -6.5882633e-09 -9.0413708e-11 -1.5680025e-10 -221.23563 0 Loop time of 6.8175 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.235360213 -221.235633804 -221.235633804 Force two-norm initial, final = 0.249621 1.47093e-11 Force max component initial, final = 0.236451 1.45836e-11 Final line search alpha, max atom move = 1 1.45836e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2549 | 6.2549 | 6.2549 | 0.0 | 91.75 Neigh | 0.11981 | 0.11981 | 0.11981 | 0.0 | 1.76 Comm | 0.10021 | 0.10021 | 0.10021 | 0.0 | 1.47 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.02 Other | | 0.341 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 1042084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042084 -221.22985 -221.22985 20.300258 9.5950117 2.714335 48.591427 -221.22985 0 1042100 -221.22988 -221.22988 -3.4034998 -10.600938 -1.0335787 1.4240171 -221.22988 0 1042200 -221.22989 -221.22989 -0.2524174 -0.43079484 -0.28391085 -0.042546514 -221.22989 0 1042300 -221.22989 -221.22989 -0.19022357 -0.47423036 -0.19015518 0.093714837 -221.22989 0 1042400 -221.22989 -221.22989 -0.016396158 -0.026266335 -0.16004954 0.1371274 -221.22989 0 1042500 -221.22989 -221.22989 0.00088498356 -0.00036315962 0.002517599 0.00050051132 -221.22989 0 1042600 -221.22989 -221.22989 -6.145037e-05 0.00013709283 -0.00030729219 -1.4151749e-05 -221.22989 0 1042700 -221.22989 -221.22989 3.3573166e-07 -1.4776741e-06 2.5833846e-06 -9.8515525e-08 -221.22989 0 1042790 -221.22989 -221.22989 -3.4902686e-09 -4.0980538e-09 -5.5127736e-09 -8.5997842e-10 -221.22989 0 Loop time of 7.0362 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 = -221.229852034 -221.229891586 -221.229891586 Force two-norm initial, final = 0.11111 1.94913e-11 Force max component initial, final = 0.107558 1.22033e-11 Final line search alpha, max atom move = 1 1.22033e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2433 | 6.2433 | 6.2433 | 0.0 | 88.73 Neigh | 0.17106 | 0.17106 | 0.17106 | 0.0 | 2.43 Comm | 0.125 | 0.125 | 0.125 | 0.0 | 1.78 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 0.02 Other | | 0.4951 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 1042790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042790 -221.2422 -221.2422 -0.066766846 37.660942 -3.771194 -34.090049 -221.2422 0 1042800 -221.24227 -221.24227 6.5650703 19.253143 14.818467 -14.376399 -221.24227 0 1042900 -221.24228 -221.24228 0.047075026 1.9663074 0.01315992 -1.8382422 -221.24228 0 1043000 -221.24229 -221.24229 0.04600131 -0.38039364 0.95007111 -0.43167354 -221.24229 0 1043100 -221.24229 -221.24229 0.058301081 -0.36274084 0.57357581 -0.035931719 -221.24229 0 1043200 -221.24229 -221.24229 0.087823734 0.098416506 0.11759704 0.047457653 -221.24229 0 1043300 -221.24229 -221.24229 0.0068970323 -0.012328044 0.0028782296 0.030140911 -221.24229 0 1043354 -221.24229 -221.24229 0.0020177274 0.0026244484 0.00075546901 0.0026732646 -221.24229 0 Loop time of 5.61456 on 1 procs for 564 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.242204126 -221.242287963 -221.242287963 Force two-norm initial, final = 0.116175 1.12419e-05 Force max component initial, final = 0.0833677 5.91777e-06 Final line search alpha, max atom move = 1 5.91777e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9942 | 4.9942 | 4.9942 | 0.0 | 88.95 Neigh | 0.074855 | 0.074855 | 0.074855 | 0.0 | 1.33 Comm | 0.10734 | 0.10734 | 0.10734 | 0.0 | 1.91 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.021484 | 0.021484 | 0.021484 | 0.0 | 0.38 Other | | 0.4165 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 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 : 1043354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043354 -221.27219 -221.27219 -33.55375 42.069007 -5.3073731 -137.42289 -221.27219 0 1043400 -221.27263 -221.27263 0.96629917 -0.58759506 0.98667631 2.4998163 -221.27263 0 1043500 -221.27265 -221.27265 -0.41725705 -0.98981819 2.3352253 -2.5971782 -221.27265 0 1043600 -221.27265 -221.27265 -0.041903583 1.2515813 -1.0360995 -0.34119256 -221.27265 0 1043700 -221.27265 -221.27265 0.84070025 -0.16266385 1.6673651 1.0173995 -221.27265 0 1043800 -221.27265 -221.27265 0.072273712 0.089589424 0.087048623 0.040183089 -221.27265 0 1043900 -221.27265 -221.27265 0.024693023 0.018797897 0.039398103 0.01588307 -221.27265 0 1044000 -221.27265 -221.27265 -0.016716533 -0.02495012 -0.018364517 -0.006834961 -221.27265 0 1044100 -221.27265 -221.27265 0.00015511899 0.00016285667 0.00014832123 0.00015417907 -221.27265 0 1044200 -221.27265 -221.27265 -9.0372055e-09 -5.7364344e-08 4.5698763e-08 -1.5446036e-08 -221.27265 0 1044300 -221.27265 -221.27265 3.3753386e-10 -6.5491377e-09 2.9989605e-09 4.5627788e-09 -221.27265 0 1044320 -221.27265 -221.27265 3.7254677e-09 3.0355433e-09 5.0375702e-09 3.1032895e-09 -221.27265 0 Loop time of 9.81669 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.272193518 -221.272654641 -221.272654641 Force two-norm initial, final = 0.324937 1.53074e-11 Force max component initial, final = 0.304201 1.11503e-11 Final line search alpha, max atom move = 1 1.11503e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6216 | 8.6216 | 8.6216 | 0.0 | 87.83 Neigh | 0.30215 | 0.30215 | 0.30215 | 0.0 | 3.08 Comm | 0.21429 | 0.21429 | 0.21429 | 0.0 | 2.18 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0019681 | 0.0019681 | 0.0019681 | 0.0 | 0.02 Other | | 0.6764 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 1044320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044320 -221.31893 -221.31893 -51.674876 54.023366 3.7159217 -212.76392 -221.31893 0 1044400 -221.32 -221.32 0.039713679 4.2506279 -6.2561684 2.1246816 -221.32 0 1044500 -221.32003 -221.32003 -0.96535457 -2.5906823 -0.29795856 -0.0074228598 -221.32003 0 1044600 -221.32003 -221.32003 -0.26552872 -1.5723029 0.80743958 -0.031722833 -221.32003 0 1044700 -221.32004 -221.32004 0.4496995 1.1411906 0.53252757 -0.32461972 -221.32004 0 1044800 -221.32004 -221.32004 0.025852238 0.23899273 0.067269779 -0.22870579 -221.32004 0 1044900 -221.32004 -221.32004 -0.002391222 0.0073565605 -0.0016653856 -0.012864841 -221.32004 0 1045000 -221.32004 -221.32004 -4.7060946e-05 3.7948383e-07 7.2703684e-05 -0.00021426601 -221.32004 0 1045100 -221.32004 -221.32004 -1.3111276e-07 -8.9102315e-08 -1.0862897e-07 -1.95607e-07 -221.32004 0 1045200 -221.32004 -221.32004 8.73854e-09 1.3854604e-08 4.2137258e-10 1.1939643e-08 -221.32004 0 1045300 -221.32004 -221.32004 1.0400859e-09 1.1699089e-09 -1.5603666e-10 2.1063855e-09 -221.32004 0 1045349 -221.32004 -221.32004 -2.7938284e-09 -2.3871449e-09 -2.3712809e-09 -3.6230595e-09 -221.32004 0 Loop time of 10.5369 on 1 procs for 1029 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.318929192 -221.320035774 -221.320035774 Force two-norm initial, final = 0.496274 1.10581e-11 Force max component initial, final = 0.470922 8.0193e-12 Final line search alpha, max atom move = 1 8.0193e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1669 | 9.1669 | 9.1669 | 0.0 | 87.00 Neigh | 0.43522 | 0.43522 | 0.43522 | 0.0 | 4.13 Comm | 0.18207 | 0.18207 | 0.18207 | 0.0 | 1.73 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.022474 | 0.022474 | 0.022474 | 0.0 | 0.21 Other | | 0.7299 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 103 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 : 1045349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045349 -221.38177 -221.38177 -54.767068 97.163494 14.593372 -276.05807 -221.38177 0 1045400 -221.38359 -221.38359 3.6455484 5.8155328 3.2416882 1.8794243 -221.38359 0 1045500 -221.38368 -221.38368 1.2191215 4.4779142 -1.0552082 0.23465846 -221.38368 0 1045600 -221.38368 -221.38368 0.023721996 0.018835461 -0.047491983 0.099822512 -221.38368 0 1045700 -221.38368 -221.38368 0.013863296 -0.0026059207 -0.0022359602 0.046431768 -221.38368 0 1045800 -221.38368 -221.38368 -0.0079762663 -0.0020290644 -0.016257605 -0.0056421296 -221.38368 0 1045836 -221.38368 -221.38368 -0.0032809302 -0.00043549853 -0.010084364 0.00067707163 -221.38368 0 Loop time of 5.03906 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 = -221.381773252 -221.383683512 -221.383683512 Force two-norm initial, final = 0.661757 2.90377e-05 Force max component initial, final = 0.610904 2.23127e-05 Final line search alpha, max atom move = 1 2.23127e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3175 | 4.3175 | 4.3175 | 0.0 | 85.68 Neigh | 0.25601 | 0.25601 | 0.25601 | 0.0 | 5.08 Comm | 0.10288 | 0.10288 | 0.10288 | 0.0 | 2.04 Output | 0.0021234 | 0.0021234 | 0.0021234 | 0.0 | 0.04 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.02 Other | | 0.3595 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1045836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045836 -221.46027 -221.46027 -84.354431 84.601642 8.9585809 -346.62352 -221.46027 0 1045900 -221.46342 -221.46342 1.9099379 1.3916891 2.3999577 1.938167 -221.46342 0 1046000 -221.4635 -221.4635 -1.401447 -1.0203914 1.0747277 -4.2586773 -221.4635 0 1046100 -221.4635 -221.4635 -1.1572766 -0.87123148 -0.29522564 -2.3053728 -221.4635 0 1046200 -221.4635 -221.4635 -0.013818275 -0.15737448 0.0095059187 0.10641374 -221.4635 0 1046300 -221.4635 -221.4635 -0.0018472315 -0.0035182517 0.00049580764 -0.0025192503 -221.4635 0 1046400 -221.4635 -221.4635 0.003550228 0.0056160651 0.0018640428 0.0031705761 -221.4635 0 1046500 -221.4635 -221.4635 -0.00014641335 6.3963498e-05 -0.00029993786 -0.00020326568 -221.4635 0 1046600 -221.4635 -221.4635 1.2948557e-08 -9.5889471e-07 -1.2945521e-07 1.1271956e-06 -221.4635 0 1046700 -221.4635 -221.4635 -2.7648919e-09 -5.139019e-10 -3.4687741e-09 -4.3119996e-09 -221.4635 0 1046761 -221.4635 -221.4635 2.9967706e-09 1.2409258e-09 1.9771522e-09 5.772234e-09 -221.4635 0 Loop time of 9.41175 on 1 procs for 925 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.460269859 -221.463504032 -221.463504032 Force two-norm initial, final = 0.807227 1.42827e-11 Force max component initial, final = 0.766905 1.27715e-11 Final line search alpha, max atom move = 1 1.27715e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3296 | 8.3296 | 8.3296 | 0.0 | 88.50 Neigh | 0.19042 | 0.19042 | 0.19042 | 0.0 | 2.02 Comm | 0.22142 | 0.22142 | 0.22142 | 0.0 | 2.35 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0019786 | 0.0019786 | 0.0019786 | 0.0 | 0.02 Other | | 0.668 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046761 -221.55374 -221.55374 -105.23476 110.06143 -1.5425659 -424.22313 -221.55374 0 1046800 -221.55784 -221.55784 6.9185412 -4.336363 -25.92945 51.021437 -221.55784 0 1046900 -221.55822 -221.55822 -4.7553548 -3.5240135 0.31842127 -11.060472 -221.55822 0 1047000 -221.55822 -221.55822 0.11720511 1.3372775 -1.0249128 0.039250621 -221.55822 0 1047100 -221.55823 -221.55823 -0.077642917 -0.46515291 -0.78115551 1.0133797 -221.55823 0 1047200 -221.55823 -221.55823 0.037991447 0.01188383 -0.02012801 0.12221852 -221.55823 0 1047300 -221.55823 -221.55823 0.016265835 -0.00059512864 0.072420767 -0.023028133 -221.55823 0 1047400 -221.55823 -221.55823 0.015009185 -0.049453722 0.07201313 0.022468147 -221.55823 0 1047500 -221.55823 -221.55823 -0.00016233974 -0.00010606794 -0.00029029046 -9.0660822e-05 -221.55823 0 1047545 -221.55823 -221.55823 0.00082116064 0.00042845844 0.0011362085 0.00089881501 -221.55823 0 Loop time of 8.18293 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 = -221.553737053 -221.55822693 -221.55822693 Force two-norm initial, final = 0.989546 3.3677e-06 Force max component initial, final = 0.938288 2.51239e-06 Final line search alpha, max atom move = 1 2.51239e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0337 | 7.0337 | 7.0337 | 0.0 | 85.96 Neigh | 0.47744 | 0.47744 | 0.47744 | 0.0 | 5.83 Comm | 0.1855 | 0.1855 | 0.1855 | 0.0 | 2.27 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 0.02 Other | | 0.4844 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1047545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047545 -221.66099 -221.66099 -104.05748 114.99968 23.055811 -450.22793 -221.66099 0 1047600 -221.66622 -221.66622 44.776682 55.616227 35.419075 43.294744 -221.66622 0 1047700 -221.66643 -221.66643 0.58413435 0.29465225 1.3040625 0.15368836 -221.66643 0 1047800 -221.66644 -221.66644 -0.38986922 -0.64909113 0.6397189 -1.1602354 -221.66644 0 1047900 -221.66644 -221.66644 0.20104477 0.13943323 0.21521577 0.24848531 -221.66644 0 1048000 -221.66644 -221.66644 0.32898581 0.10799874 0.20665878 0.67229989 -221.66644 0 1048100 -221.66644 -221.66644 0.030398108 0.0069098079 0.026022319 0.058262198 -221.66644 0 1048200 -221.66644 -221.66644 0.012259957 0.021678609 0.014364714 0.00073654785 -221.66644 0 1048300 -221.66644 -221.66644 0.00049191291 0.00054222453 0.00051056385 0.00042295036 -221.66644 0 1048400 -221.66644 -221.66644 -6.3815998e-08 -1.0232108e-07 -4.0602389e-08 -4.8524526e-08 -221.66644 0 1048500 -221.66644 -221.66644 -9.0137442e-10 -2.1346805e-10 3.0412329e-10 -2.7947785e-09 -221.66644 0 1048517 -221.66644 -221.66644 -5.9413782e-10 -3.2204023e-10 -5.9837924e-10 -8.61994e-10 -221.66644 0 Loop time of 10.0145 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.660994729 -221.66644035 -221.66644035 Force two-norm initial, final = 1.05242 4.06574e-12 Force max component initial, final = 0.995452 1.90608e-12 Final line search alpha, max atom move = 1 1.90608e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6003 | 8.6003 | 8.6003 | 0.0 | 85.88 Neigh | 0.4265 | 0.4265 | 0.4265 | 0.0 | 4.26 Comm | 0.41636 | 0.41636 | 0.41636 | 0.0 | 4.16 Output | 0.020727 | 0.020727 | 0.020727 | 0.0 | 0.21 Modify | 0.0021472 | 0.0021472 | 0.0021472 | 0.0 | 0.02 Other | | 0.5485 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1048517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048517 -221.77834 -221.77834 -119.28844 100.57259 28.714615 -487.15253 -221.77834 0 1048600 -221.7848 -221.7848 -12.503867 -29.378117 -26.825838 18.692353 -221.7848 0 1048700 -221.78488 -221.78488 4.1033495 6.5042302 4.82068 0.98513832 -221.78488 0 1048800 -221.78488 -221.78488 -0.16531319 -0.68335769 0.36872165 -0.18130353 -221.78488 0 1048900 -221.78488 -221.78488 0.10030822 0.089315889 0.23323032 -0.021621538 -221.78488 0 1049000 -221.78488 -221.78488 0.18149344 0.13446832 0.31836926 0.091642743 -221.78488 0 1049100 -221.78488 -221.78488 0.050946909 0.0045457964 0.044631372 0.10366356 -221.78488 0 1049200 -221.78488 -221.78488 0.052684803 0.048797859 0.029508678 0.079747871 -221.78488 0 1049288 -221.78488 -221.78488 -0.0082851988 -0.013410647 -0.0040026861 -0.0074422629 -221.78488 0 Loop time of 8.17699 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 = -221.77833824 -221.784883864 -221.784883864 Force two-norm initial, final = 1.12783 3.79399e-05 Force max component initial, final = 1.07671 2.96233e-05 Final line search alpha, max atom move = 1 2.96233e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.018 | 7.018 | 7.018 | 0.0 | 85.83 Neigh | 0.53574 | 0.53574 | 0.53574 | 0.0 | 6.55 Comm | 0.11318 | 0.11318 | 0.11318 | 0.0 | 1.38 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.01795 | 0.01795 | 0.01795 | 0.0 | 0.22 Other | | 0.4919 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 140 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 : 1049288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049288 -221.90234 -221.90234 -123.52019 93.12516 40.403644 -504.08938 -221.90234 0 1049300 -221.90813 -221.90813 11.924604 17.148288 13.419983 5.2055419 -221.90813 0 1049400 -221.90954 -221.90954 -0.4187876 6.366126 -2.7304938 -4.891995 -221.90954 0 1049500 -221.90955 -221.90955 0.042862763 0.23863205 -0.11537982 0.0053360621 -221.90955 0 1049600 -221.90955 -221.90955 0.022450869 -0.10548222 0.077578419 0.095256404 -221.90955 0 1049700 -221.90955 -221.90955 0.059339178 0.07797203 0.075189077 0.024856427 -221.90955 0 1049800 -221.90955 -221.90955 0.089190932 0.1093597 -0.033567511 0.19178061 -221.90955 0 1049900 -221.90955 -221.90955 0.020344019 0.02559297 0.031081431 0.0043576548 -221.90955 0 1050000 -221.90955 -221.90955 0.01271649 -0.026020067 -0.0064543136 0.07062385 -221.90955 0 1050100 -221.90955 -221.90955 -0.00010832095 -0.00050194315 -0.002093623 0.0022706033 -221.90955 0 1050200 -221.90955 -221.90955 3.0228993e-06 3.0218193e-06 3.8357959e-06 2.2110828e-06 -221.90955 0 1050300 -221.90955 -221.90955 -1.8048192e-08 -5.7200857e-08 5.2289538e-08 -4.9233256e-08 -221.90955 0 1050400 -221.90955 -221.90955 -2.2974308e-08 -4.9548425e-08 1.0419922e-07 -1.2357371e-07 -221.90955 0 1050491 -221.90955 -221.90955 -2.1327869e-10 -5.2957042e-11 -9.2159706e-10 3.3471804e-10 -221.90955 0 Loop time of 12.301 on 1 procs for 1203 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.902338203 -221.909550622 -221.909550622 Force two-norm initial, final = 1.1644 2.96679e-12 Force max component initial, final = 1.11371 2.03543e-12 Final line search alpha, max atom move = 1 2.03543e-12 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.956 | 10.956 | 10.956 | 0.0 | 89.07 Neigh | 0.4557 | 0.4557 | 0.4557 | 0.0 | 3.70 Comm | 0.3067 | 0.3067 | 0.3067 | 0.0 | 2.49 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.022923 | 0.022923 | 0.022923 | 0.0 | 0.19 Other | | 0.559 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1050491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050491 -222.02779 -222.02779 -122.57381 76.681194 55.196612 -499.59924 -222.02779 0 1050500 -222.03276 -222.03276 -155.17813 -234.64002 -175.26673 -55.627627 -222.03276 0 1050600 -222.03501 -222.03501 2.0366071 -2.6027797 2.0685447 6.6440562 -222.03501 0 1050700 -222.03508 -222.03508 -0.25633445 0.0820133 -0.015893012 -0.83512364 -222.03508 0 1050800 -222.03508 -222.03508 0.27618611 0.70302783 -0.16009489 0.28562541 -222.03508 0 1050900 -222.03508 -222.03508 0.0032472686 0.0071575662 0.023822037 -0.021237797 -222.03508 0 1051000 -222.03508 -222.03508 0.0018436211 0.0028846849 0.00028884874 0.0023573297 -222.03508 0 1051100 -222.03508 -222.03508 4.9738888e-05 -0.00038946501 0.00020708007 0.00033160161 -222.03508 0 1051134 -222.03508 -222.03508 3.8526489e-05 0.00035122138 -0.00022372031 -1.19216e-05 -222.03508 0 Loop time of 6.92138 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 = -222.027788818 -222.03508335 -222.03508335 Force two-norm initial, final = 1.15188 9.32358e-07 Force max component initial, final = 1.10336 7.75225e-07 Final line search alpha, max atom move = 1 7.75225e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8 | 5.8 | 5.8 | 0.0 | 83.80 Neigh | 0.49866 | 0.49866 | 0.49866 | 0.0 | 7.20 Comm | 0.20612 | 0.20612 | 0.20612 | 0.0 | 2.98 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.017584 | 0.017584 | 0.017584 | 0.0 | 0.25 Other | | 0.3987 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1051134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051134 -222.14797 -222.14797 -115.32856 50.511676 73.237649 -469.73502 -222.14797 0 1051200 -222.15405 -222.15405 -32.838729 -52.175706 -54.324134 7.9836535 -222.15405 0 1051300 -222.15451 -222.15451 -9.4503566 -3.4228237 -10.13503 -14.793217 -222.15451 0 1051400 -222.1546 -222.1546 1.3056582 0.78774188 4.3795236 -1.2502907 -222.1546 0 1051500 -222.1546 -222.1546 0.46196907 2.6324852 0.53471066 -1.7812886 -222.1546 0 1051600 -222.1546 -222.1546 0.13816411 0.17942604 0.44400027 -0.20893398 -222.1546 0 1051700 -222.1546 -222.1546 0.11680906 0.15563174 0.16236605 0.032429398 -222.1546 0 1051800 -222.1546 -222.1546 0.030886351 0.016342463 0.13390203 -0.057585442 -222.1546 0 1051900 -222.1546 -222.1546 0.021259462 0.10431626 0.028301204 -0.068839076 -222.1546 0 1052000 -222.1546 -222.1546 0.0012871648 0.00070671699 0.0020342698 0.0011205076 -222.1546 0 1052100 -222.1546 -222.1546 0.0005769708 0.00036450424 0.00054693376 0.00081947441 -222.1546 0 1052200 -222.1546 -222.1546 -2.4042546e-05 -1.7533048e-05 -2.8072298e-05 -2.6522293e-05 -222.1546 0 Loop time of 11.8491 on 1 procs for 1066 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.147967419 -222.1546049 -222.1546049 Force two-norm initial, final = 1.08353 9.3734e-08 Force max component initial, final = 1.03702 6.19514e-08 Final line search alpha, max atom move = 1 6.19514e-08 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4481 | 9.4481 | 9.4481 | 0.0 | 79.74 Neigh | 1.2884 | 1.2884 | 1.2884 | 0.0 | 10.87 Comm | 0.41482 | 0.41482 | 0.41482 | 0.0 | 3.50 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0022831 | 0.0022831 | 0.0022831 | 0.0 | 0.02 Other | | 0.6951 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 334 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 : 1052200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052200 -222.25549 -222.25549 -115.46978 -4.678905 92.671722 -434.40216 -222.25549 0 1052300 -222.26092 -222.26092 -3.3298829 -11.681038 -13.446827 15.138216 -222.26092 0 1052400 -222.26104 -222.26104 -1.3465784 -1.0349511 -2.0345123 -0.97027177 -222.26104 0 1052500 -222.26104 -222.26104 -1.1452092 -0.52706269 -1.3399314 -1.5686334 -222.26104 0 1052600 -222.26104 -222.26104 0.042756965 0.12616159 -0.1460053 0.14811461 -222.26104 0 1052700 -222.26104 -222.26104 0.017835659 -0.15728895 0.049549346 0.16124658 -222.26104 0 1052800 -222.26104 -222.26104 0.031115138 0.023983758 0.061105975 0.008255682 -222.26104 0 1052900 -222.26104 -222.26104 0.078113911 0.15183534 0.053945028 0.028561364 -222.26104 0 1053000 -222.26104 -222.26104 4.5293361e-06 4.4051737e-05 6.4730164e-05 -9.5193892e-05 -222.26104 0 1053030 -222.26104 -222.26104 1.3787236e-05 0.00053655077 -0.00043580584 -5.9383216e-05 -222.26104 0 Loop time of 8.75542 on 1 procs for 830 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.255486087 -222.261037504 -222.261037504 Force two-norm initial, final = 1.00504 1.53957e-06 Force max component initial, final = 0.95869 1.18364e-06 Final line search alpha, max atom move = 1 1.18364e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5193 | 7.5193 | 7.5193 | 0.0 | 85.88 Neigh | 0.48599 | 0.48599 | 0.48599 | 0.0 | 5.55 Comm | 0.1396 | 0.1396 | 0.1396 | 0.0 | 1.59 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0018013 | 0.0018013 | 0.0018013 | 0.0 | 0.02 Other | | 0.6085 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1053030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053030 -222.34469 -222.34469 -111.35845 -69.337503 111.29244 -376.03028 -222.34469 0 1053100 -222.34842 -222.34842 3.2625484 -25.307779 -0.93119204 36.026616 -222.34842 0 1053200 -222.34868 -222.34868 0.55365002 4.9277068 -2.499047 -0.76770974 -222.34868 0 1053300 -222.34868 -222.34868 -0.48352768 -1.4421977 0.4867148 -0.49510019 -222.34868 0 1053400 -222.34868 -222.34868 -0.012025488 -0.018528874 -0.0084175465 -0.0091300448 -222.34868 0 Loop time of 4.26551 on 1 procs for 370 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.344691651 -222.348682923 -222.348682923 Force two-norm initial, final = 0.897739 5.12685e-05 Force max component initial, final = 0.829605 4.0868e-05 Final line search alpha, max atom move = 1 4.0868e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3516 | 3.3516 | 3.3516 | 0.0 | 78.57 Neigh | 0.58589 | 0.58589 | 0.58589 | 0.0 | 13.74 Comm | 0.10277 | 0.10277 | 0.10277 | 0.0 | 2.41 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.02 Other | | 0.2243 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 149 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 : 1053400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053400 -222.41011 -222.41011 -89.366475 -139.64318 133.48734 -261.94358 -222.41011 0 1053500 -222.41216 -222.41216 1.8513236 -5.469151 2.353126 8.6699957 -222.41216 0 1053600 -222.4122 -222.4122 -0.23942152 -0.38530205 -0.14607413 -0.18688839 -222.4122 0 1053700 -222.4122 -222.4122 -0.00087909945 -0.072947264 -0.10493921 0.17524917 -222.4122 0 1053800 -222.4122 -222.4122 0.00091279231 -0.016445706 0.004813066 0.014371017 -222.4122 0 1053900 -222.4122 -222.4122 -0.00095689749 0.0058241177 -0.00087213675 -0.0078226734 -222.4122 0 1053985 -222.4122 -222.4122 0.0028747174 0.0025339695 0.0044130405 0.0016771422 -222.4122 0 Loop time of 6.25409 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 = -222.410113401 -222.412199568 -222.412199568 Force two-norm initial, final = 0.730131 1.22487e-05 Force max component initial, final = 0.577738 9.72873e-06 Final line search alpha, max atom move = 1 9.72873e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2657 | 5.2657 | 5.2657 | 0.0 | 84.20 Neigh | 0.5022 | 0.5022 | 0.5022 | 0.0 | 8.03 Comm | 0.16195 | 0.16195 | 0.16195 | 0.0 | 2.59 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.02 Other | | 0.3228 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 119 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053985 -222.44551 -222.44551 -33.740562 -133.7435 157.05974 -124.53793 -222.44551 0 1054000 -222.44601 -222.44601 -4.4715627 -7.4991846 -1.582509 -4.3329946 -222.44601 0 1054100 -222.4461 -222.4461 -4.0941764 -5.173551 -3.1156887 -3.9932896 -222.4461 0 1054200 -222.4461 -222.4461 -0.031295146 0.03208386 -0.31768083 0.19171153 -222.4461 0 1054300 -222.4461 -222.4461 -0.12864805 -0.025414105 -0.15860292 -0.20192713 -222.4461 0 1054400 -222.4461 -222.4461 0.02608781 -0.061090341 -0.017229578 0.15658335 -222.4461 0 1054500 -222.4461 -222.4461 0.00022060078 -0.0014922695 0.0021693729 -1.5301031e-05 -222.4461 0 1054600 -222.4461 -222.4461 1.2492793e-05 -7.4222566e-07 -4.7915376e-05 8.613598e-05 -222.4461 0 1054700 -222.4461 -222.4461 -5.4723057e-07 5.8137434e-07 -1.5460773e-06 -6.7698882e-07 -222.4461 0 1054720 -222.4461 -222.4461 -7.2296433e-08 -1.3987498e-06 1.2537847e-06 -7.1924224e-08 -222.4461 0 Loop time of 7.39321 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.445511371 -222.446101653 -222.446101653 Force two-norm initial, final = 0.535822 4.20482e-09 Force max component initial, final = 0.346331 3.08479e-09 Final line search alpha, max atom move = 1 3.08479e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.762 | 6.762 | 6.762 | 0.0 | 91.46 Neigh | 0.10998 | 0.10998 | 0.10998 | 0.0 | 1.49 Comm | 0.13073 | 0.13073 | 0.13073 | 0.0 | 1.77 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0015283 | 0.0015283 | 0.0015283 | 0.0 | 0.02 Other | | 0.3887 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 39 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054720 -222.45046 -222.45046 -4.7420659 -168.16432 168.97111 -15.032986 -222.45046 0 1054800 -222.45061 -222.45061 -1.3464176 -1.9806987 -1.3265748 -0.73197939 -222.45061 0 1054900 -222.45061 -222.45061 -0.076626748 -0.033063568 -0.098850527 -0.097966149 -222.45061 0 1055000 -222.45061 -222.45061 -0.096735008 -0.041207184 -0.093209068 -0.15578877 -222.45061 0 1055100 -222.45061 -222.45061 -0.0011356556 0.01689051 0.0035099092 -0.023807386 -222.45061 0 1055200 -222.45061 -222.45061 -0.0015612881 -0.0033354542 -0.0012498082 -9.860208e-05 -222.45061 0 1055289 -222.45061 -222.45061 1.0177443e-05 3.0003296e-05 6.8879954e-06 -6.3589615e-06 -222.45061 0 Loop time of 5.705 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.450462967 -222.450609075 -222.450609075 Force two-norm initial, final = 0.526974 6.94955e-08 Force max component initial, final = 0.372566 6.61738e-08 Final line search alpha, max atom move = 1 6.61738e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0049 | 5.0049 | 5.0049 | 0.0 | 87.73 Neigh | 0.13319 | 0.13319 | 0.13319 | 0.0 | 2.33 Comm | 0.15632 | 0.15632 | 0.15632 | 0.0 | 2.74 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.021473 | 0.021473 | 0.021473 | 0.0 | 0.38 Other | | 0.389 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 24 Dangerous builds = 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 : 1055289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055289 -222.43033 -222.43033 20.014918 -189.28583 172.3589 76.971685 -222.43033 0 1055300 -222.43061 -222.43061 -0.33964873 5.3064938 -8.2481037 1.9226637 -222.43061 0 1055400 -222.43065 -222.43065 -0.091440208 0.18721613 -0.099962559 -0.3615742 -222.43065 0 1055500 -222.43066 -222.43066 -0.17146407 -0.12655989 -0.5924055 0.20457317 -222.43066 0 1055600 -222.43066 -222.43066 -0.005801358 -0.12450418 -0.13982538 0.24692548 -222.43066 0 1055700 -222.43066 -222.43066 0.0015262081 0.0034384569 -0.003105802 0.0042459693 -222.43066 0 1055781 -222.43066 -222.43066 -0.001091337 7.7377146e-05 -0.0018584346 -0.0014929536 -222.43066 0 Loop time of 4.97682 on 1 procs for 492 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.430332636 -222.430655428 -222.430655428 Force two-norm initial, final = 0.59101 6.43786e-06 Force max component initial, final = 0.417353 4.09659e-06 Final line search alpha, max atom move = 1 4.09659e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3789 | 4.3789 | 4.3789 | 0.0 | 87.99 Neigh | 0.1153 | 0.1153 | 0.1153 | 0.0 | 2.32 Comm | 0.15811 | 0.15811 | 0.15811 | 0.0 | 3.18 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.02 Other | | 0.3232 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1055781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055781 -222.39271 -222.39271 38.035201 -195.46623 166.86616 142.70568 -222.39271 0 1055800 -222.39334 -222.39334 26.088541 3.7737283 58.922047 15.569849 -222.39334 0 1055900 -222.39344 -222.39344 0.16104252 -0.052021535 0.57156376 -0.03641466 -222.39344 0 1056000 -222.39344 -222.39344 0.39529011 0.29713997 0.22047083 0.66825953 -222.39344 0 1056100 -222.39344 -222.39344 0.24341871 0.09854898 0.2919429 0.33976426 -222.39344 0 1056200 -222.39344 -222.39344 -0.030967822 0.10614828 -0.057270133 -0.14178161 -222.39344 0 1056300 -222.39344 -222.39344 -0.017619587 -0.095370527 0.0064577607 0.036054006 -222.39344 0 1056400 -222.39344 -222.39344 -0.0010522074 -0.00043341182 -0.00077337763 -0.0019498328 -222.39344 0 1056500 -222.39344 -222.39344 -8.2373694e-06 -0.00027522998 0.00018746406 6.3053809e-05 -222.39344 0 1056600 -222.39344 -222.39344 -2.4752182e-06 -2.7881716e-06 -2.9223665e-06 -1.7151166e-06 -222.39344 0 1056650 -222.39344 -222.39344 5.2784122e-09 2.6277714e-08 -1.8996234e-08 8.5537569e-09 -222.39344 0 Loop time of 8.81464 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 = -222.392705517 -222.393437525 -222.393437525 Force two-norm initial, final = 0.652777 9.98679e-11 Force max component initial, final = 0.431001 5.79675e-11 Final line search alpha, max atom move = 1 5.79675e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9299 | 7.9299 | 7.9299 | 0.0 | 89.96 Neigh | 0.13296 | 0.13296 | 0.13296 | 0.0 | 1.51 Comm | 0.15741 | 0.15741 | 0.15741 | 0.0 | 1.79 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.0018175 | 0.0018175 | 0.0018175 | 0.0 | 0.02 Other | | 0.5922 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1056650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056650 -222.34614 -222.34614 61.5506 -170.55091 171.20547 183.99724 -222.34614 0 1056700 -222.34726 -222.34726 0.30273415 22.983053 -4.0934566 -17.981394 -222.34726 0 1056800 -222.34732 -222.34732 -1.0125303 -0.82510486 -0.68428596 -1.5282002 -222.34732 0 1056900 -222.34733 -222.34733 0.10037293 0.16536034 0.11782088 0.01793756 -222.34733 0 1057000 -222.34733 -222.34733 0.11276832 0.20237374 0.099369706 0.036561514 -222.34733 0 1057100 -222.34733 -222.34733 0.0020241249 -0.0016830741 0.0048386753 0.0029167733 -222.34733 0 1057200 -222.34733 -222.34733 3.0607745e-05 0.0024715813 0.0029524837 -0.0053322418 -222.34733 0 1057271 -222.34733 -222.34733 -8.9258161e-05 0.00063295719 -0.00026784954 -0.00063288213 -222.34733 0 Loop time of 6.48199 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 = -222.346143703 -222.347325512 -222.347325512 Force two-norm initial, final = 0.677012 2.23519e-06 Force max component initial, final = 0.405749 1.39645e-06 Final line search alpha, max atom move = 1 1.39645e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6638 | 5.6638 | 5.6638 | 0.0 | 87.38 Neigh | 0.27113 | 0.27113 | 0.27113 | 0.0 | 4.18 Comm | 0.12944 | 0.12944 | 0.12944 | 0.0 | 2.00 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.017501 | 0.017501 | 0.017501 | 0.0 | 0.27 Other | | 0.3999 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057271 -222.29932 -222.29932 41.771864 -174.99825 117.95507 182.35878 -222.29932 0 1057300 -222.30031 -222.30031 -2.0547933 -16.504698 1.9161115 8.4242065 -222.30031 0 1057400 -222.30042 -222.30042 -0.31473417 0.27991744 -0.3647181 -0.85940186 -222.30042 0 1057500 -222.30042 -222.30042 0.31611471 0.036771258 0.44319375 0.46837914 -222.30042 0 1057600 -222.30042 -222.30042 -0.080774395 -0.24008353 0.071972545 -0.074212198 -222.30042 0 1057700 -222.30042 -222.30042 -0.0040848087 -0.017667529 0.012113862 -0.006700759 -222.30042 0 1057800 -222.30042 -222.30042 3.6709034e-05 0.00034709361 -0.00033154558 9.4579065e-05 -222.30042 0 1057900 -222.30042 -222.30042 6.8563037e-08 -4.1726614e-07 7.3207388e-07 -1.0911863e-07 -222.30042 0 1057902 -222.30042 -222.30042 -1.1427221e-05 -1.0015313e-05 -1.1819649e-05 -1.24467e-05 -222.30042 0 Loop time of 6.53213 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 = -222.299320824 -222.300421111 -222.300421111 Force two-norm initial, final = 0.622875 4.38919e-08 Force max component initial, final = 0.402208 2.74503e-08 Final line search alpha, max atom move = 1 2.74503e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7515 | 5.7515 | 5.7515 | 0.0 | 88.05 Neigh | 0.28922 | 0.28922 | 0.28922 | 0.0 | 4.43 Comm | 0.16163 | 0.16163 | 0.16163 | 0.0 | 2.47 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 0.02 Other | | 0.3281 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 1057902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057902 -222.2573 -222.2573 43.901994 -140.52375 103.6833 168.54644 -222.2573 0 1058000 -222.25816 -222.25816 -3.0893978 -2.7428963 -5.1265411 -1.3987561 -222.25816 0 1058100 -222.25816 -222.25816 -0.23102877 -0.37150559 -0.68554639 0.36396567 -222.25816 0 1058200 -222.25816 -222.25816 -0.33697874 -0.44333681 -0.345271 -0.22232843 -222.25816 0 1058300 -222.25816 -222.25816 -0.0056385302 -0.031808532 -0.0070285454 0.021921487 -222.25816 0 1058400 -222.25816 -222.25816 -9.0376857e-06 0.00051070553 -0.00041316913 -0.00012464945 -222.25816 0 1058500 -222.25816 -222.25816 -1.4376184e-05 -1.0325725e-05 -1.063031e-05 -2.2172516e-05 -222.25816 0 1058600 -222.25816 -222.25816 4.0487558e-07 5.058439e-07 4.5330438e-07 2.5547847e-07 -222.25816 0 1058700 -222.25816 -222.25816 8.2644966e-09 4.7961989e-08 -4.6985227e-08 2.3816728e-08 -222.25816 0 1058800 -222.25816 -222.25816 2.2896651e-08 1.206297e-08 2.3162325e-08 3.3464658e-08 -222.25816 0 1058900 -222.25816 -222.25816 1.532808e-08 3.4573374e-08 4.7254501e-09 6.6854172e-09 -222.25816 0 1058960 -222.25816 -222.25816 9.1445846e-10 -1.0964379e-09 3.0324062e-09 8.0740702e-10 -222.25816 0 Loop time of 10.7064 on 1 procs for 1058 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.25729754 -222.258163797 -222.258163797 Force two-norm initial, final = 0.542955 8.00478e-12 Force max component initial, final = 0.3718 6.68906e-12 Final line search alpha, max atom move = 1 6.68906e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4646 | 9.4646 | 9.4646 | 0.0 | 88.40 Neigh | 0.25198 | 0.25198 | 0.25198 | 0.0 | 2.35 Comm | 0.26253 | 0.26253 | 0.26253 | 0.0 | 2.45 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.022598 | 0.022598 | 0.022598 | 0.0 | 0.21 Other | | 0.7044 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1058960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058960 -222.22324 -222.22324 70.294954 -80.399673 110.71962 180.56492 -222.22324 0 1059000 -222.22397 -222.22397 0.025745505 -0.23345224 2.4096114 -2.0989227 -222.22397 0 1059100 -222.22402 -222.22402 -0.076566671 -0.1028773 0.36568571 -0.49250843 -222.22402 0 1059200 -222.22402 -222.22402 -0.017350758 -0.081091003 0.016373204 0.012665524 -222.22402 0 1059300 -222.22402 -222.22402 -0.048006337 -0.47983905 0.06844325 0.26737679 -222.22402 0 1059400 -222.22402 -222.22402 -0.070679446 -0.017090763 -0.089075134 -0.10587244 -222.22402 0 1059500 -222.22402 -222.22402 -1.5573135e-05 1.3974029e-06 1.1596863e-05 -5.9713671e-05 -222.22402 0 1059544 -222.22402 -222.22402 -9.3611212e-06 -2.7486853e-05 8.2748435e-06 -8.8713544e-06 -222.22402 0 Loop time of 6.08333 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 = -222.223236451 -222.224022643 -222.224022643 Force two-norm initial, final = 0.506215 1.48899e-07 Force max component initial, final = 0.398356 6.06592e-08 Final line search alpha, max atom move = 1 6.06592e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.268 | 5.268 | 5.268 | 0.0 | 86.60 Neigh | 0.29865 | 0.29865 | 0.29865 | 0.0 | 4.91 Comm | 0.14373 | 0.14373 | 0.14373 | 0.0 | 2.36 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.021533 | 0.021533 | 0.021533 | 0.0 | 0.35 Other | | 0.3512 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1059544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059544 -222.20167 -222.20167 57.283895 -43.856164 81.447272 134.26058 -222.20167 0 1059600 -222.20209 -222.20209 1.2264423 -1.9192696 6.1633058 -0.56470933 -222.20209 0 1059700 -222.20211 -222.20211 2.5898072 3.5136039 4.653438 -0.39762032 -222.20211 0 1059800 -222.20212 -222.20212 -0.15834237 0.28503754 -0.55734328 -0.20272136 -222.20212 0 1059900 -222.20212 -222.20212 -0.21029352 -0.047706976 -0.22199491 -0.36117869 -222.20212 0 1060000 -222.20212 -222.20212 0.060377896 0.051380842 0.057780741 0.071972105 -222.20212 0 1060100 -222.20212 -222.20212 -0.0033691839 0.029214754 -0.0050932319 -0.034229074 -222.20212 0 1060200 -222.20212 -222.20212 -0.01315354 -0.018526608 -0.010969291 -0.0099647198 -222.20212 0 1060300 -222.20212 -222.20212 0.0023272573 0.0021689879 0.0024521324 0.0023606515 -222.20212 0 1060400 -222.20212 -222.20212 2.9168305e-05 2.6476134e-05 3.0954358e-05 3.0074423e-05 -222.20212 0 1060473 -222.20212 -222.20212 -7.6240673e-07 -8.2862035e-07 -2.9160504e-08 -1.4294393e-06 -222.20212 0 Loop time of 9.4502 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.201669478 -222.20212073 -222.20212073 Force two-norm initial, final = 0.364426 3.94383e-09 Force max component initial, final = 0.296253 3.15414e-09 Final line search alpha, max atom move = 1 3.15414e-09 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1848 | 8.1848 | 8.1848 | 0.0 | 86.61 Neigh | 0.38888 | 0.38888 | 0.38888 | 0.0 | 4.12 Comm | 0.24223 | 0.24223 | 0.24223 | 0.0 | 2.56 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0019467 | 0.0019467 | 0.0019467 | 0.0 | 0.02 Other | | 0.632 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1060473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060473 -222.19315 -222.19315 9.1164184 -31.061747 20.35004 38.060963 -222.19315 0 1060500 -222.1932 -222.1932 -12.40466 -15.657185 -13.264867 -8.291929 -222.1932 0 1060600 -222.1932 -222.1932 -0.21584776 -0.61316885 -0.044413133 0.010038705 -222.1932 0 1060700 -222.1932 -222.1932 -0.042282009 0.023960733 -0.05154666 -0.099260102 -222.1932 0 1060800 -222.1932 -222.1932 -0.020237533 -0.020873917 -0.033073119 -0.0067655608 -222.1932 0 1060900 -222.1932 -222.1932 0.0075698921 -0.0035728202 0.010943689 0.015338808 -222.1932 0 1061000 -222.1932 -222.1932 -0.00015800926 -0.00016906667 -0.00052257994 0.00021761884 -222.1932 0 1061100 -222.1932 -222.1932 -4.3906507e-05 -3.1295827e-05 -5.8800557e-05 -4.1623137e-05 -222.1932 0 1061200 -222.1932 -222.1932 1.657883e-06 1.6666869e-06 1.5340376e-06 1.7729244e-06 -222.1932 0 1061300 -222.1932 -222.1932 -1.0295536e-08 7.1180128e-09 -2.1754519e-08 -1.6250101e-08 -222.1932 0 1061343 -222.1932 -222.1932 1.6555115e-09 4.0960473e-09 7.0261592e-09 -6.155672e-09 -222.1932 0 Loop time of 8.55513 on 1 procs for 870 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.193147446 -222.193200625 -222.193200625 Force two-norm initial, final = 0.119555 2.26978e-11 Force max component initial, final = 0.0839953 1.55057e-11 Final line search alpha, max atom move = 1 1.55057e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7461 | 7.7461 | 7.7461 | 0.0 | 90.54 Neigh | 0.072362 | 0.072362 | 0.072362 | 0.0 | 0.85 Comm | 0.18748 | 0.18748 | 0.18748 | 0.0 | 2.19 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.0017796 | 0.0017796 | 0.0017796 | 0.0 | 0.02 Other | | 0.547 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061343 -222.19699 -222.19699 -3.8529459 8.6562784 -6.2146573 -14.000459 -222.19699 0 1061400 -222.197 -222.197 -0.061644228 -0.076852437 -0.092634273 -0.015445975 -222.197 0 1061500 -222.197 -222.197 0.37222153 0.45582854 0.25662833 0.40420771 -222.197 0 1061600 -222.197 -222.197 -0.001276074 0.0011124658 -0.0044100179 -0.00053066978 -222.197 0 1061700 -222.197 -222.197 3.2968158e-05 0.0014524576 0.00097056042 -0.0023241136 -222.197 0 1061800 -222.197 -222.197 2.2892998e-07 1.5657698e-07 2.3816715e-07 2.920458e-07 -222.197 0 1061900 -222.197 -222.197 2.5959127e-08 8.4493098e-09 3.006851e-08 3.9359562e-08 -222.197 0 Loop time of 5.45579 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 = -222.196985996 -222.196997134 -222.196997134 Force two-norm initial, final = 0.0401159 1.11861e-10 Force max component initial, final = 0.0308978 8.68637e-11 Final line search alpha, max atom move = 1 8.68637e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9331 | 4.9331 | 4.9331 | 0.0 | 90.42 Neigh | 0.003742 | 0.003742 | 0.003742 | 0.0 | 0.07 Comm | 0.1426 | 0.1426 | 0.1426 | 0.0 | 2.61 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.017398 | 0.017398 | 0.017398 | 0.0 | 0.32 Other | | 0.3588 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1061900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061900 -222.21319 -222.21319 -16.464413 47.718034 -32.410217 -64.701056 -222.21319 0 1062000 -222.21332 -222.21332 -0.043327348 -0.24114922 -0.16109802 0.27226519 -222.21332 0 1062100 -222.21332 -222.21332 0.12274641 0.22557177 0.22614097 -0.083473502 -222.21332 0 1062200 -222.21332 -222.21332 0.27287426 0.34573926 0.31763003 0.1552535 -222.21332 0 1062300 -222.21332 -222.21332 -0.092058296 -0.10750471 -0.049676208 -0.11899397 -222.21332 0 1062400 -222.21332 -222.21332 0.0040838084 0.0025244098 0.0042121386 0.0055148769 -222.21332 0 1062500 -222.21332 -222.21332 4.7681069e-05 0.00023660843 9.0341879e-06 -0.00010259942 -222.21332 0 1062600 -222.21332 -222.21332 -1.6176622e-06 2.5696528e-05 -6.801083e-06 -2.3748431e-05 -222.21332 0 1062700 -222.21332 -222.21332 4.039514e-09 -2.3475086e-09 -7.8753852e-10 1.5253589e-08 -222.21332 0 1062800 -222.21332 -222.21332 4.1928361e-10 4.3639828e-10 3.8174496e-10 4.3970759e-10 -222.21332 0 1062803 -222.21332 -222.21332 -4.1705377e-10 -4.7284723e-10 -7.7404621e-10 -4.2678659e-12 -222.21332 0 Loop time of 9.21257 on 1 procs for 903 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 = -222.213187267 -222.213316325 -222.213316325 Force two-norm initial, final = 0.194343 2.32929e-12 Force max component initial, final = 0.142788 1.70823e-12 Final line search alpha, max atom move = 1 1.70823e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2108 | 8.2108 | 8.2108 | 0.0 | 89.13 Neigh | 0.069203 | 0.069203 | 0.069203 | 0.0 | 0.75 Comm | 0.22817 | 0.22817 | 0.22817 | 0.0 | 2.48 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.0019486 | 0.0019486 | 0.0019486 | 0.0 | 0.02 Other | | 0.7021 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 1062803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062803 -222.24113 -222.24113 -42.085651 63.707649 -74.200173 -115.76443 -222.24113 0 1062900 -222.24153 -222.24153 0.04210834 -0.077562684 1.3926388 -1.1887511 -222.24153 0 1063000 -222.24154 -222.24154 -0.27586749 -0.76410192 -0.52508978 0.46158923 -222.24154 0 1063100 -222.24154 -222.24154 -0.18092732 -0.38873742 0.16088604 -0.31493058 -222.24154 0 1063200 -222.24154 -222.24154 -0.01649582 -0.038985671 -0.0039621493 -0.0065396411 -222.24154 0 1063253 -222.24154 -222.24154 -0.0050834718 -0.0047543339 -0.0038414424 -0.006654639 -222.24154 0 Loop time of 5.02963 on 1 procs for 450 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.241129011 -222.241537751 -222.241537751 Force two-norm initial, final = 0.339989 2.84494e-05 Force max component initial, final = 0.255469 1.46857e-05 Final line search alpha, max atom move = 1 1.46857e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1389 | 4.1389 | 4.1389 | 0.0 | 82.29 Neigh | 0.29737 | 0.29737 | 0.29737 | 0.0 | 5.91 Comm | 0.2595 | 0.2595 | 0.2595 | 0.0 | 5.16 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.02 Other | | 0.3327 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 84 Dangerous builds = 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 : 1063253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063253 -222.27873 -222.27873 -37.772493 117.8519 -84.281425 -146.88795 -222.27873 0 1063300 -222.27936 -222.27936 -2.280632 -6.020106 2.7406241 -3.5624141 -222.27936 0 1063400 -222.2794 -222.2794 -2.055052 -2.3866244 -2.7658503 -1.0126812 -222.2794 0 1063500 -222.27941 -222.27941 0.50028973 -0.034852027 0.80737531 0.72834591 -222.27941 0 1063600 -222.27941 -222.27941 0.015653769 0.017470576 -0.018195045 0.047685776 -222.27941 0 1063700 -222.27941 -222.27941 7.1183354e-05 0.0031201776 0.00215719 -0.0050638175 -222.27941 0 1063800 -222.27941 -222.27941 -1.6450215e-05 -3.3050813e-05 -3.5030639e-05 1.8730809e-05 -222.27941 0 1063900 -222.27941 -222.27941 -1.5010113e-07 -2.0499427e-07 -1.6350595e-07 -8.1803181e-08 -222.27941 0 1064000 -222.27941 -222.27941 -1.5268915e-08 -1.4636606e-08 -2.5474262e-08 -5.6958772e-09 -222.27941 0 1064100 -222.27941 -222.27941 4.6447459e-09 -2.8218348e-09 1.3135626e-08 3.6204463e-09 -222.27941 0 1064102 -222.27941 -222.27941 -7.0129114e-10 2.2769599e-10 -2.4504018e-09 1.1883236e-10 -222.27941 0 Loop time of 9.12789 on 1 procs for 849 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.278731291 -222.279408983 -222.279408983 Force two-norm initial, final = 0.461914 7.34657e-12 Force max component initial, final = 0.324117 5.40704e-12 Final line search alpha, max atom move = 1 5.40704e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8504 | 7.8504 | 7.8504 | 0.0 | 86.00 Neigh | 0.276 | 0.276 | 0.276 | 0.0 | 3.02 Comm | 0.28871 | 0.28871 | 0.28871 | 0.0 | 3.16 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0017893 | 0.0017893 | 0.0017893 | 0.0 | 0.02 Other | | 0.7107 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1064102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064102 -222.32219 -222.32219 -43.073003 149.71605 -109.76522 -169.16984 -222.32219 0 1064200 -222.32311 -222.32311 -1.1416971 5.604123 -8.7569562 -0.27225799 -222.32311 0 1064300 -222.32311 -222.32311 -0.020017244 -0.017638694 -0.071304446 0.028891408 -222.32311 0 1064400 -222.32311 -222.32311 -0.026444051 -0.062198436 -0.037402906 0.020269188 -222.32311 0 1064500 -222.32311 -222.32311 -0.0003180216 0.00017232372 0.00030598484 -0.0014323733 -222.32311 0 1064600 -222.32311 -222.32311 -0.00026522776 -0.00014806112 -0.00048945839 -0.00015816376 -222.32311 0 1064604 -222.32311 -222.32311 9.6827705e-05 8.0145896e-05 0.00013054309 7.9794135e-05 -222.32311 0 Loop time of 5.53987 on 1 procs for 502 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 = -222.322186361 -222.323114001 -222.323114001 Force two-norm initial, final = 0.561502 3.83401e-07 Force max component initial, final = 0.373246 2.88036e-07 Final line search alpha, max atom move = 1 2.88036e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7701 | 4.7701 | 4.7701 | 0.0 | 86.10 Neigh | 0.20629 | 0.20629 | 0.20629 | 0.0 | 3.72 Comm | 0.10244 | 0.10244 | 0.10244 | 0.0 | 1.85 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.021396 | 0.021396 | 0.021396 | 0.0 | 0.39 Other | | 0.4395 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064604 -222.36747 -222.36747 -37.526324 184.85355 -141.82825 -155.60428 -222.36747 0 1064700 -222.36841 -222.36841 -0.75080182 0.083641262 -1.5782709 -0.75777585 -222.36841 0 1064800 -222.36842 -222.36842 0.39883848 0.45759928 0.32114126 0.41777491 -222.36842 0 1064900 -222.36842 -222.36842 -0.28312853 -0.18633468 -0.2467822 -0.4162687 -222.36842 0 1065000 -222.36842 -222.36842 0.30815502 0.32980265 0.37875277 0.21590964 -222.36842 0 1065100 -222.36842 -222.36842 0.077366264 0.076457737 0.0819789 0.073662156 -222.36842 0 1065200 -222.36842 -222.36842 -0.015488658 -0.019786878 -0.024987122 -0.0016919754 -222.36842 0 1065275 -222.36842 -222.36842 -0.019487034 -0.016730825 -0.036525425 -0.0052048525 -222.36842 0 Loop time of 7.26867 on 1 procs for 671 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.36746846 -222.36841754 -222.36841754 Force two-norm initial, final = 0.624957 9.25093e-05 Force max component initial, final = 0.407804 8.05892e-05 Final line search alpha, max atom move = 1 8.05892e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2683 | 6.2683 | 6.2683 | 0.0 | 86.24 Neigh | 0.32587 | 0.32587 | 0.32587 | 0.0 | 4.48 Comm | 0.13136 | 0.13136 | 0.13136 | 0.0 | 1.81 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.022801 | 0.022801 | 0.022801 | 0.0 | 0.31 Other | | 0.5201 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 70 Dangerous builds = 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 : 1065275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065275 -222.40891 -222.40891 -47.329779 174.17654 -157.67315 -158.49272 -222.40891 0 1065300 -222.40972 -222.40972 0.38667548 -4.0678725 -4.3219497 9.5498486 -222.40972 0 1065400 -222.4098 -222.4098 2.1987717 3.27252 2.375902 0.94789311 -222.4098 0 1065500 -222.4098 -222.4098 -0.45700894 0.042749715 -0.65233361 -0.76144294 -222.4098 0 1065600 -222.4098 -222.4098 -0.44780203 -0.52086385 -0.057213458 -0.76532877 -222.4098 0 1065700 -222.4098 -222.4098 -0.025472517 -0.039112132 -0.024640647 -0.012664773 -222.4098 0 1065800 -222.4098 -222.4098 -2.1741687e-06 -5.8495777e-06 -1.8516086e-05 1.7843158e-05 -222.4098 0 1065900 -222.4098 -222.4098 5.2403603e-08 4.321649e-07 -5.6272886e-07 2.8777476e-07 -222.4098 0 1066000 -222.4098 -222.4098 2.9460467e-09 5.6630404e-09 -5.338005e-09 8.5131046e-09 -222.4098 0 1066055 -222.4098 -222.4098 -4.853967e-10 -1.817113e-12 -2.1359237e-09 6.8155068e-10 -222.4098 0 Loop time of 8.37869 on 1 procs for 780 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.40891282 -222.409804892 -222.409804892 Force two-norm initial, final = 0.631029 5.30764e-12 Force max component initial, final = 0.384212 4.71223e-12 Final line search alpha, max atom move = 1 4.71223e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0196 | 7.0196 | 7.0196 | 0.0 | 83.78 Neigh | 0.31618 | 0.31618 | 0.31618 | 0.0 | 3.77 Comm | 0.23376 | 0.23376 | 0.23376 | 0.0 | 2.79 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.022115 | 0.022115 | 0.022115 | 0.0 | 0.26 Other | | 0.7868 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066055 -222.43886 -222.43886 -15.02359 206.02584 -160.12976 -90.966846 -222.43886 0 1066100 -222.43931 -222.43931 -0.77361882 -0.7849779 -1.185088 -0.35079052 -222.43931 0 1066200 -222.43932 -222.43932 1.0092647 1.6821877 0.71497651 0.63063001 -222.43932 0 1066300 -222.43932 -222.43932 -0.72542886 -0.60991491 -0.72446627 -0.84190539 -222.43932 0 1066400 -222.43932 -222.43932 0.30569086 0.56758492 0.2199376 0.12955005 -222.43932 0 1066500 -222.43932 -222.43932 -0.023732587 -0.017626274 -0.028027977 -0.025543509 -222.43932 0 1066600 -222.43932 -222.43932 -3.3092187e-06 -0.00065815628 0.010447851 -0.0097996223 -222.43932 0 1066700 -222.43932 -222.43932 -1.4618829e-05 -1.6403511e-05 -7.0196258e-05 4.274328e-05 -222.43932 0 1066800 -222.43932 -222.43932 1.6465944e-07 1.1142134e-06 1.1381543e-06 -1.7583894e-06 -222.43932 0 1066900 -222.43932 -222.43932 -5.8771403e-09 -7.5458223e-09 -5.6635877e-09 -4.4220108e-09 -222.43932 0 1066994 -222.43932 -222.43932 -1.3857286e-09 -4.1883524e-09 7.5917742e-10 -7.2801086e-10 -222.43932 0 Loop time of 9.95775 on 1 procs for 939 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 = -222.438859092 -222.439316794 -222.439316794 Force two-norm initial, final = 0.612259 9.75637e-12 Force max component initial, final = 0.454415 9.23416e-12 Final line search alpha, max atom move = 1 9.23416e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.742 | 8.742 | 8.742 | 0.0 | 87.79 Neigh | 0.1871 | 0.1871 | 0.1871 | 0.0 | 1.88 Comm | 0.36293 | 0.36293 | 0.36293 | 0.0 | 3.64 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0035772 | 0.0035772 | 0.0035772 | 0.0 | 0.04 Other | | 0.6619 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1066994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066994 -222.44912 -222.44912 4.2555718 180.98428 -150.36488 -17.852688 -222.44912 0 1067000 -222.44926 -222.44926 1.4113133 4.8923473 -5.5166462 4.8582386 -222.44926 0 1067100 -222.44932 -222.44932 0.75517613 1.3480511 -0.72428944 1.6417667 -222.44932 0 1067200 -222.44932 -222.44932 -0.17153484 0.27357917 -0.44378598 -0.3443977 -222.44932 0 1067300 -222.44932 -222.44932 0.015825852 0.25661186 0.064592148 -0.27372645 -222.44932 0 1067400 -222.44932 -222.44932 0.00083250407 -0.010361157 -0.010538547 0.023397217 -222.44932 0 1067500 -222.44932 -222.44932 0.00053658038 0.00043786565 0.00070527527 0.00046660021 -222.44932 0 1067600 -222.44932 -222.44932 -2.5809392e-05 -3.7033413e-05 -5.8631515e-05 1.8236753e-05 -222.44932 0 1067613 -222.44932 -222.44932 1.3354209e-06 9.4169889e-07 1.9750359e-06 1.0895279e-06 -222.44932 0 Loop time of 6.5372 on 1 procs for 619 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.449119319 -222.449318579 -222.449318579 Force two-norm initial, final = 0.520877 5.96449e-09 Force max component initial, final = 0.399167 4.35714e-09 Final line search alpha, max atom move = 1 4.35714e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.773 | 5.773 | 5.773 | 0.0 | 88.31 Neigh | 0.10161 | 0.10161 | 0.10161 | 0.0 | 1.55 Comm | 0.1443 | 0.1443 | 0.1443 | 0.0 | 2.21 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.01759 | 0.01759 | 0.01759 | 0.0 | 0.27 Other | | 0.5005 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067613 -222.43349 -222.43349 15.819803 136.99876 -149.03266 59.493309 -222.43349 0 1067700 -222.43368 -222.43368 0.44041788 1.5452602 -0.83933311 0.61532658 -222.43368 0 1067800 -222.43368 -222.43368 -0.16517416 -0.90738024 0.76998228 -0.35812454 -222.43368 0 1067900 -222.43368 -222.43368 -0.46267439 -0.86698371 -1.0393837 0.51834423 -222.43368 0 1068000 -222.43369 -222.43369 0.10311513 0.40534224 0.024360282 -0.12035713 -222.43369 0 1068100 -222.43369 -222.43369 0.0027423611 -0.010048952 0.030576349 -0.012300313 -222.43369 0 1068200 -222.43369 -222.43369 0.0027086307 0.04487187 -0.00756159 -0.029184387 -222.43369 0 1068300 -222.43369 -222.43369 0.0016926803 -0.00015412689 0.0035982192 0.0016339486 -222.43369 0 1068400 -222.43369 -222.43369 3.0867109e-05 0.00010994228 -0.00016602069 0.00014867974 -222.43369 0 1068500 -222.43369 -222.43369 -1.9573368e-08 1.6877066e-08 -8.6728277e-08 1.1131107e-08 -222.43369 0 1068600 -222.43369 -222.43369 2.9571129e-09 1.8637702e-09 6.4380179e-09 5.6955065e-10 -222.43369 0 1068603 -222.43369 -222.43369 1.1294312e-09 1.887039e-09 -3.4615093e-11 1.5358696e-09 -222.43369 0 Loop time of 10.5093 on 1 procs for 990 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.433487405 -222.433685304 -222.433685304 Force two-norm initial, final = 0.46665 6.18609e-12 Force max component initial, final = 0.328679 4.16087e-12 Final line search alpha, max atom move = 1 4.16087e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2172 | 9.2172 | 9.2172 | 0.0 | 87.71 Neigh | 0.1327 | 0.1327 | 0.1327 | 0.0 | 1.26 Comm | 0.34579 | 0.34579 | 0.34579 | 0.0 | 3.29 Output | 0.020776 | 0.020776 | 0.020776 | 0.0 | 0.20 Modify | 0.02294 | 0.02294 | 0.02294 | 0.0 | 0.22 Other | | 0.7698 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068603 -222.38773 -222.38773 38.660444 110.68444 -151.9868 157.2837 -222.38773 0 1068700 -222.38869 -222.38869 -1.1234024 -2.5740948 0.6521135 -1.4482258 -222.38869 0 1068800 -222.3887 -222.3887 1.0918264 0.39738569 1.6350223 1.2430713 -222.3887 0 1068900 -222.3887 -222.3887 -0.011503255 0.40394143 -0.26358481 -0.17486638 -222.3887 0 1069000 -222.3887 -222.3887 0.098860672 0.055654479 0.092463665 0.14846387 -222.3887 0 1069056 -222.3887 -222.3887 0.00076720976 0.0055735532 -0.0042232614 0.00095133744 -222.3887 0 Loop time of 5.14805 on 1 procs for 453 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 = -222.387734694 -222.388703638 -222.388703638 Force two-norm initial, final = 0.54921 1.58534e-05 Force max component initial, final = 0.346889 1.22915e-05 Final line search alpha, max atom move = 1 1.22915e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2864 | 4.2864 | 4.2864 | 0.0 | 83.26 Neigh | 0.47117 | 0.47117 | 0.47117 | 0.0 | 9.15 Comm | 0.095249 | 0.095249 | 0.095249 | 0.0 | 1.85 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.021286 | 0.021286 | 0.021286 | 0.0 | 0.41 Other | | 0.2738 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 93 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069056 -222.31353 -222.31353 81.012883 81.393657 -134.19965 295.84464 -222.31353 0 1069100 -222.31601 -222.31601 -3.0424178 -5.395906 -1.2394353 -2.4919121 -222.31601 0 1069200 -222.31614 -222.31614 0.64765285 -0.59782003 -0.20247837 2.7432569 -222.31614 0 1069300 -222.31614 -222.31614 -0.010168726 -0.32594212 0.5651832 -0.26974726 -222.31614 0 1069400 -222.31615 -222.31615 0.58805494 0.058028911 0.69956224 1.0065737 -222.31615 0 1069500 -222.31615 -222.31615 0.099858146 -0.084981196 0.16557346 0.21898218 -222.31615 0 1069600 -222.31615 -222.31615 0.20501714 0.33010896 0.18322122 0.10172123 -222.31615 0 1069700 -222.31615 -222.31615 0.070916935 0.063814245 -0.033590097 0.18252666 -222.31615 0 1069800 -222.31615 -222.31615 -0.0018891172 -0.0056325547 0.0042176253 -0.0042524222 -222.31615 0 1069900 -222.31615 -222.31615 -0.00031310429 -4.8288795e-05 -0.0007288699 -0.00016215417 -222.31615 0 1070000 -222.31615 -222.31615 -4.1656269e-07 -6.6425272e-07 -1.6238054e-07 -4.2305482e-07 -222.31615 0 1070100 -222.31615 -222.31615 -4.8820099e-10 -9.2241218e-10 -1.0426359e-09 5.0044513e-10 -222.31615 0 1070119 -222.31615 -222.31615 3.1068266e-09 5.4824304e-09 4.4707593e-09 -6.3271001e-10 -222.31615 0 Loop time of 11.5151 on 1 procs for 1063 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.313525535 -222.316145854 -222.316145854 Force two-norm initial, final = 0.756005 1.59131e-11 Force max component initial, final = 0.652544 1.20941e-11 Final line search alpha, max atom move = 1 1.20941e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.252 | 10.252 | 10.252 | 0.0 | 89.03 Neigh | 0.39305 | 0.39305 | 0.39305 | 0.0 | 3.41 Comm | 0.17013 | 0.17013 | 0.17013 | 0.0 | 1.48 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.018738 | 0.018738 | 0.018738 | 0.0 | 0.16 Other | | 0.6808 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 90 Dangerous builds = 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 : 1070119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070119 -222.21576 -222.21576 99.225977 10.884924 -114.07478 400.86779 -222.21576 0 1070200 -222.22023 -222.22023 -0.49420254 -4.085933 2.7512308 -0.14790544 -222.22023 0 1070300 -222.22032 -222.22032 -0.20315011 1.7597506 -2.4386756 0.069474661 -222.22032 0 1070400 -222.22032 -222.22032 0.87786521 -0.37504682 1.246343 1.7622995 -222.22032 0 1070500 -222.22032 -222.22032 0.069986902 0.18476097 0.04997606 -0.024776327 -222.22032 0 1070600 -222.22032 -222.22032 0.062013975 0.030472549 0.1030143 0.052555075 -222.22032 0 1070700 -222.22032 -222.22032 0.0029655237 0.0058089653 -0.00025771592 0.0033453217 -222.22032 0 1070800 -222.22032 -222.22032 0.0028713726 -0.0020225091 0.0095210681 0.0011155588 -222.22032 0 1070855 -222.22032 -222.22032 4.9022039e-05 1.6344969e-06 8.5887045e-05 5.9544574e-05 -222.22032 0 Loop time of 8.1914 on 1 procs for 736 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.215762941 -222.220320167 -222.220320167 Force two-norm initial, final = 0.944565 4.51112e-07 Force max component initial, final = 0.884367 1.8955e-07 Final line search alpha, max atom move = 1 1.8955e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9136 | 6.9136 | 6.9136 | 0.0 | 84.40 Neigh | 0.50613 | 0.50613 | 0.50613 | 0.0 | 6.18 Comm | 0.17716 | 0.17716 | 0.17716 | 0.0 | 2.16 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0016067 | 0.0016067 | 0.0016067 | 0.0 | 0.02 Other | | 0.5926 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1070855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070855 -222.10021 -222.10021 119.9975 -33.150489 -92.334548 485.47753 -222.10021 0 1070900 -222.10631 -222.10631 -21.017604 10.821545 -86.476555 12.602198 -222.10631 0 1071000 -222.1066 -222.1066 1.1247454 0.39384175 1.8141757 1.1662188 -222.1066 0 1071100 -222.1066 -222.1066 -0.13968343 -0.055413071 -0.12797144 -0.23566579 -222.1066 0 1071200 -222.1066 -222.1066 0.069449498 0.046503686 0.02379095 0.13805386 -222.1066 0 1071300 -222.1066 -222.1066 0.0022700666 0.0081677953 0.011450948 -0.012808544 -222.1066 0 1071376 -222.1066 -222.1066 0.00012779998 0.00061040643 0.00046995421 -0.0006969607 -222.1066 0 Loop time of 5.93994 on 1 procs for 521 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.100207953 -222.106604584 -222.106604584 Force two-norm initial, final = 1.1227 2.32771e-06 Force max component initial, final = 1.07129 1.53766e-06 Final line search alpha, max atom move = 1 1.53766e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1145 | 5.1145 | 5.1145 | 0.0 | 86.10 Neigh | 0.30671 | 0.30671 | 0.30671 | 0.0 | 5.16 Comm | 0.12004 | 0.12004 | 0.12004 | 0.0 | 2.02 Output | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.01 Modify | 0.0017121 | 0.0017121 | 0.0017121 | 0.0 | 0.03 Other | | 0.3965 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071376 -221.97517 -221.97517 132.96782 -68.886468 -71.305377 539.0953 -221.97517 0 1071400 -221.98198 -221.98198 4.9635543 17.353474 -0.90440498 -1.5584059 -221.98198 0 1071500 -221.98273 -221.98273 -2.3445316 -4.5607234 1.6218955 -4.0947667 -221.98273 0 1071600 -221.98276 -221.98276 -0.73461684 -0.67541889 -0.88213404 -0.6462976 -221.98276 0 1071700 -221.98276 -221.98276 -1.0211366 -2.7972362 -0.82750625 0.56133264 -221.98276 0 1071800 -221.98277 -221.98277 0.28273482 0.8236925 0.65325351 -0.62874156 -221.98277 0 1071900 -221.98277 -221.98277 0.044352078 0.23122941 -0.027607534 -0.070565642 -221.98277 0 1072000 -221.98277 -221.98277 0.0060706457 -0.0054402694 0.030579567 -0.0069273605 -221.98277 0 1072100 -221.98277 -221.98277 -0.00037089402 -0.0016586617 0.00028837564 0.000257604 -221.98277 0 1072188 -221.98277 -221.98277 -0.000674371 -0.00082699399 -0.00077685468 -0.00041926435 -221.98277 0 Loop time of 9.28388 on 1 procs for 812 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 = -221.975174849 -221.982767118 -221.982767118 Force two-norm initial, final = 1.24219 2.67405e-06 Force max component initial, final = 1.18998 1.82647e-06 Final line search alpha, max atom move = 1 1.82647e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6628 | 7.6628 | 7.6628 | 0.0 | 82.54 Neigh | 0.89541 | 0.89541 | 0.89541 | 0.0 | 9.64 Comm | 0.17382 | 0.17382 | 0.17382 | 0.0 | 1.87 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.018714 | 0.018714 | 0.018714 | 0.0 | 0.20 Other | | 0.5328 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 202 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 : 1072188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072188 -221.84838 -221.84838 137.80977 -94.031239 -53.093093 560.55364 -221.84838 0 1072200 -221.85467 -221.85467 -12.470137 -13.804709 -25.35053 1.7448274 -221.85467 0 1072300 -221.8563 -221.8563 2.4490014 6.5669524 6.522004 -5.7419523 -221.8563 0 1072400 -221.85633 -221.85633 0.84982037 0.19262154 -0.065680065 2.4225196 -221.85633 0 1072500 -221.85633 -221.85633 0.28766637 -0.988148 0.54068997 1.3104571 -221.85633 0 1072600 -221.85633 -221.85633 -0.071351068 -0.067727963 -0.065894143 -0.080431098 -221.85633 0 1072700 -221.85633 -221.85633 -0.10171725 -0.038534311 -0.19693691 -0.069680537 -221.85633 0 1072800 -221.85633 -221.85633 -0.025908591 -0.005757155 -0.026984088 -0.044984531 -221.85633 0 1072900 -221.85633 -221.85633 0.0033478304 0.00079400433 0.0012159784 0.0080335084 -221.85633 0 1072947 -221.85633 -221.85633 -1.2324915e-05 -4.0852278e-06 -8.3155024e-06 -2.4574014e-05 -221.85633 0 Loop time of 8.36482 on 1 procs for 759 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 = -221.848383868 -221.856329118 -221.856329118 Force two-norm initial, final = 1.29312 4.64736e-07 Force max component initial, final = 1.23779 1.20054e-07 Final line search alpha, max atom move = 1 1.20054e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9653 | 6.9653 | 6.9653 | 0.0 | 83.27 Neigh | 0.41634 | 0.41634 | 0.41634 | 0.0 | 4.98 Comm | 0.3003 | 0.3003 | 0.3003 | 0.0 | 3.59 Output | 0.020602 | 0.020602 | 0.020602 | 0.0 | 0.25 Modify | 0.0016794 | 0.0016794 | 0.0016794 | 0.0 | 0.02 Other | | 0.6606 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1072947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072947 -221.72594 -221.72594 135.60399 -108.12795 -38.199161 553.13907 -221.72594 0 1073000 -221.73308 -221.73308 20.420614 43.553172 13.06126 4.6474112 -221.73308 0 1073100 -221.73345 -221.73345 -3.4503421 -4.7855501 -1.0341969 -4.5312793 -221.73345 0 1073200 -221.73348 -221.73348 -0.38567227 1.0429465 -1.9149896 -0.28497376 -221.73348 0 1073300 -221.73348 -221.73348 -0.0028526779 -0.0053608467 0.016896558 -0.020093745 -221.73348 0 1073400 -221.73348 -221.73348 2.3821431e-05 -0.001213 -0.00099443071 0.002278895 -221.73348 0 1073477 -221.73348 -221.73348 1.8093741e-06 2.7774637e-06 1.9416856e-06 7.0897303e-07 -221.73348 0 Loop time of 5.96509 on 1 procs for 530 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 = -221.725944561 -221.73347663 -221.73347663 Force two-norm initial, final = 1.27906 1.91931e-08 Force max component initial, final = 1.22189 6.13905e-09 Final line search alpha, max atom move = 1 6.13905e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.936 | 4.936 | 4.936 | 0.0 | 82.75 Neigh | 0.506 | 0.506 | 0.506 | 0.0 | 8.48 Comm | 0.14206 | 0.14206 | 0.14206 | 0.0 | 2.38 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.02 Other | | 0.3798 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1073477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073477 -221.75271 -221.75271 -20.259395 -0.82498761 23.896327 -83.849523 -221.75271 0 1073500 -221.75287 -221.75287 -4.6377452 -11.058834 0.43674839 -3.2911503 -221.75287 0 1073600 -221.75289 -221.75289 -0.0057253714 0.0077192132 -0.034771239 0.0098759114 -221.75289 0 1073700 -221.75289 -221.75289 -0.08418984 -0.11067763 -0.072403743 -0.069488151 -221.75289 0 1073769 -221.75289 -221.75289 -0.00016691279 0.0023638095 -0.0032916074 0.00042705948 -221.75289 0 Loop time of 2.9873 on 1 procs for 292 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.752706386 -221.752889617 -221.752889617 Force two-norm initial, final = 0.197171 1.00195e-05 Force max component initial, final = 0.185297 7.27341e-06 Final line search alpha, max atom move = 1 7.27341e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5778 | 2.5778 | 2.5778 | 0.0 | 86.29 Neigh | 0.074737 | 0.074737 | 0.074737 | 0.0 | 2.50 Comm | 0.069611 | 0.069611 | 0.069611 | 0.0 | 2.33 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.02 Other | | 0.2644 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 28 Dangerous builds = 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 : 1073769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073769 -221.63337 -221.63337 118.8888 -128.39747 -25.777586 510.84145 -221.63337 0 1073800 -221.63916 -221.63916 6.0807377 12.260853 1.1687407 4.8126194 -221.63916 0 1073900 -221.63968 -221.63968 5.1115677 -5.1101061 17.030124 3.4146849 -221.63968 0 1074000 -221.6397 -221.6397 0.088170366 0.11932448 -0.027971971 0.17315859 -221.6397 0 1074100 -221.6397 -221.6397 0.067992062 0.52296627 -0.0038474304 -0.31514266 -221.6397 0 1074200 -221.6397 -221.6397 0.19780037 0.34758879 0.5953657 -0.34955339 -221.6397 0 1074300 -221.6397 -221.6397 0.004291787 -0.00076718189 0.0346055 -0.020962957 -221.6397 0 1074400 -221.6397 -221.6397 -1.699765e-05 -0.00011422664 0.00064424182 -0.00058100813 -221.6397 0 1074500 -221.6397 -221.6397 -8.4788418e-06 -5.3396249e-06 -2.3750618e-07 -1.9859394e-05 -221.6397 0 1074556 -221.6397 -221.6397 -1.2757804e-08 -2.9364581e-08 -2.7840714e-08 1.8931883e-08 -221.6397 0 Loop time of 8.27954 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.633371696 -221.639701404 -221.639701404 Force two-norm initial, final = 1.1932 2.47851e-10 Force max component initial, final = 1.12883 6.49242e-11 Final line search alpha, max atom move = 1 6.49242e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9518 | 6.9518 | 6.9518 | 0.0 | 83.96 Neigh | 0.43824 | 0.43824 | 0.43824 | 0.0 | 5.29 Comm | 0.28923 | 0.28923 | 0.28923 | 0.0 | 3.49 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.022014 | 0.022014 | 0.022014 | 0.0 | 0.27 Other | | 0.578 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 132 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 : 1074556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074556 -221.53307 -221.53307 106.66379 -126.20772 -18.111086 464.31016 -221.53307 0 1074600 -221.53801 -221.53801 3.2201159 6.6177219 -4.9528424 7.9954682 -221.53801 0 1074700 -221.53821 -221.53821 0.31330213 -4.9789811 2.1321686 3.7867189 -221.53821 0 1074800 -221.53821 -221.53821 0.086414992 -0.32706022 -0.063251591 0.64955679 -221.53821 0 1074900 -221.53821 -221.53821 0.064091829 0.017656588 0.063525535 0.11109337 -221.53821 0 1075000 -221.53821 -221.53821 0.03327827 0.068069353 0.087215734 -0.055450275 -221.53821 0 1075100 -221.53821 -221.53821 -0.00089639576 0.0044119667 0.012267775 -0.019368929 -221.53821 0 1075200 -221.53821 -221.53821 -0.00067994795 -0.0014798227 0.0012047007 -0.0017647218 -221.53821 0 1075216 -221.53821 -221.53821 0.0059965258 0.0030289124 0.013125335 0.00183533 -221.53821 0 Loop time of 6.82895 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 = -221.533070049 -221.53821033 -221.53821033 Force two-norm initial, final = 1.08895 3.05149e-05 Force max component initial, final = 1.02637 2.90216e-05 Final line search alpha, max atom move = 1 2.90216e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7742 | 5.7742 | 5.7742 | 0.0 | 84.55 Neigh | 0.28744 | 0.28744 | 0.28744 | 0.0 | 4.21 Comm | 0.21618 | 0.21618 | 0.21618 | 0.0 | 3.17 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.01774 | 0.01774 | 0.01774 | 0.0 | 0.26 Other | | 0.5332 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 74 Dangerous builds = 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 : 1075216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075216 -221.44636 -221.44636 98.991763 -101.69363 -9.2025071 407.87142 -221.44636 0 1075300 -221.45023 -221.45023 15.758888 8.9672773 28.316595 9.9927906 -221.45023 0 1075400 -221.45027 -221.45027 -0.012416462 -1.4488545 0.40963092 1.0019742 -221.45027 0 1075500 -221.45027 -221.45027 -0.039998303 0.24473644 -0.33991478 -0.02481657 -221.45027 0 1075600 -221.45027 -221.45027 -0.19276978 -0.13883485 -0.28809412 -0.15138036 -221.45027 0 1075700 -221.45027 -221.45027 -0.010641619 -0.015671649 0.029638682 -0.045891891 -221.45027 0 1075800 -221.45027 -221.45027 -0.010644048 -0.012157373 -0.029180446 0.0094056746 -221.45027 0 1075900 -221.45027 -221.45027 -0.0096783141 -0.016366059 -0.0067896555 -0.0058792277 -221.45027 0 1076000 -221.45027 -221.45027 -4.1487188e-05 -4.3574255e-05 -4.821867e-05 -3.2668638e-05 -221.45027 0 1076100 -221.45027 -221.45027 -5.6170714e-10 1.5189657e-10 1.8425394e-09 -3.6795574e-09 -221.45027 0 1076200 -221.45027 -221.45027 -5.0819825e-09 9.5151475e-10 -1.4428851e-08 -1.7686117e-09 -221.45027 0 1076216 -221.45027 -221.45027 2.3827716e-10 -8.8328771e-10 -6.493752e-10 2.2474944e-09 -221.45027 0 Loop time of 10.2344 on 1 procs for 1000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.446356007 -221.450274469 -221.450274469 Force two-norm initial, final = 0.950985 6.00199e-12 Force max component initial, final = 0.901914 4.96949e-12 Final line search alpha, max atom move = 1 4.96949e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1173 | 9.1173 | 9.1173 | 0.0 | 89.08 Neigh | 0.2837 | 0.2837 | 0.2837 | 0.0 | 2.77 Comm | 0.19748 | 0.19748 | 0.19748 | 0.0 | 1.93 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.022523 | 0.022523 | 0.022523 | 0.0 | 0.22 Other | | 0.6131 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 80 Dangerous builds = 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 : 1076216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076216 -221.3748 -221.3748 61.657071 -111.86705 -15.870688 312.70895 -221.3748 0 1076300 -221.37725 -221.37725 25.68545 25.681276 19.927478 31.447597 -221.37725 0 1076400 -221.37727 -221.37727 -1.1450672 0.99603773 -2.4190527 -2.0121868 -221.37727 0 1076500 -221.37727 -221.37727 0.060038519 -0.030680134 0.18922026 0.021575436 -221.37727 0 1076600 -221.37727 -221.37727 -0.018786645 0.034374581 -0.065822544 -0.024911972 -221.37727 0 1076700 -221.37727 -221.37727 -0.0097855806 -0.019209859 -0.04096912 0.030822237 -221.37727 0 1076800 -221.37727 -221.37727 -5.0755849e-05 -0.00018360027 -0.00010753172 0.00013886444 -221.37727 0 1076822 -221.37727 -221.37727 -0.00033362715 -0.0011203512 0.00054778369 -0.00042831397 -221.37727 0 Loop time of 6.22776 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.374796495 -221.37726985 -221.37726985 Force two-norm initial, final = 0.752741 2.92314e-06 Force max component initial, final = 0.691701 2.47903e-06 Final line search alpha, max atom move = 1 2.47903e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3796 | 5.3796 | 5.3796 | 0.0 | 86.38 Neigh | 0.2684 | 0.2684 | 0.2684 | 0.0 | 4.31 Comm | 0.10757 | 0.10757 | 0.10757 | 0.0 | 1.73 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 0.02 Other | | 0.4708 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 1076822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076822 -221.31962 -221.31962 42.642157 -95.116778 -14.086628 237.12988 -221.31962 0 1076900 -221.32103 -221.32103 1.8661349 4.4405547 4.0357033 -2.8778534 -221.32103 0 1077000 -221.32105 -221.32105 0.82487989 0.6433757 0.51373624 1.3175278 -221.32105 0 1077100 -221.32105 -221.32105 -0.21277116 -0.58466253 0.55631257 -0.60996351 -221.32105 0 1077200 -221.32105 -221.32105 1.246459 -0.091572348 1.3105455 2.520404 -221.32105 0 1077300 -221.32105 -221.32105 0.0013502311 0.0031583101 0.0081345979 -0.0072422147 -221.32105 0 1077400 -221.32105 -221.32105 0.014496308 0.024212816 -0.0033381327 0.022614242 -221.32105 0 1077499 -221.32105 -221.32105 -0.00059058604 0.00050575291 -0.00023400461 -0.0020435064 -221.32105 0 Loop time of 7.02648 on 1 procs for 677 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.319619063 -221.321049807 -221.321049807 Force two-norm initial, final = 0.579188 1.44319e-05 Force max component initial, final = 0.524635 4.52084e-06 Final line search alpha, max atom move = 1 4.52084e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0827 | 6.0827 | 6.0827 | 0.0 | 86.57 Neigh | 0.27435 | 0.27435 | 0.27435 | 0.0 | 3.90 Comm | 0.13171 | 0.13171 | 0.13171 | 0.0 | 1.87 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0014241 | 0.0014241 | 0.0014241 | 0.0 | 0.02 Other | | 0.5361 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077499 -221.28109 -221.28109 44.059185 -49.988805 -2.0931999 184.25956 -221.28109 0 1077500 -221.28115 -221.28115 -27.919264 -36.708351 -22.703376 -24.346063 -221.28115 0 1077600 -221.28189 -221.28189 -0.31906711 -0.30241713 -0.46059563 -0.19418858 -221.28189 0 1077700 -221.28189 -221.28189 0.3065637 -0.04404053 0.49613204 0.46759959 -221.28189 0 1077800 -221.28189 -221.28189 0.26245382 0.091778048 0.37662259 0.31896082 -221.28189 0 1077900 -221.2819 -221.2819 0.04752934 -0.015235027 0.033658575 0.12416447 -221.2819 0 1078000 -221.2819 -221.2819 -0.067109976 -0.096030065 -0.067169029 -0.038130835 -221.2819 0 1078100 -221.2819 -221.2819 0.010936475 0.070862621 0.013002088 -0.051055284 -221.2819 0 1078200 -221.2819 -221.2819 0.023945538 -0.022324774 0.022219852 0.071941535 -221.2819 0 1078300 -221.2819 -221.2819 0.00025968579 -0.0043882745 0.0039449075 0.0012224244 -221.2819 0 1078400 -221.2819 -221.2819 4.0831508e-06 3.7644486e-06 2.0029476e-06 6.4820562e-06 -221.2819 0 1078486 -221.2819 -221.2819 1.6015575e-07 -7.1504709e-08 -2.0606568e-06 2.6126288e-06 -221.2819 0 Loop time of 10.0289 on 1 procs for 987 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.281093861 -221.281895289 -221.281895289 Force two-norm initial, final = 0.431734 7.49638e-09 Force max component initial, final = 0.407727 5.78107e-09 Final line search alpha, max atom move = 1 5.78107e-09 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9077 | 8.9077 | 8.9077 | 0.0 | 88.82 Neigh | 0.29086 | 0.29086 | 0.29086 | 0.0 | 2.90 Comm | 0.17565 | 0.17565 | 0.17565 | 0.0 | 1.75 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.02242 | 0.02242 | 0.02242 | 0.0 | 0.22 Other | | 0.6319 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 1078486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078486 -221.25896 -221.25896 25.554699 -27.803153 -0.60934351 105.07659 -221.25896 0 1078500 -221.25918 -221.25918 -27.573932 -19.969696 -16.596611 -46.155489 -221.25918 0 1078600 -221.25923 -221.25923 0.047240774 0.19841992 -0.23897636 0.18227877 -221.25923 0 1078700 -221.25923 -221.25923 0.12600077 -0.10493807 0.3843191 0.098621287 -221.25923 0 1078800 -221.25923 -221.25923 0.16045661 0.16438759 -0.10717986 0.42416209 -221.25923 0 1078900 -221.25923 -221.25923 -0.0018136465 0.0016145428 0.00083294301 -0.0078884254 -221.25923 0 1078999 -221.25923 -221.25923 8.9339414e-05 1.8110205e-05 0.00019353425 5.6373781e-05 -221.25923 0 Loop time of 5.23013 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.258962333 -221.259228474 -221.259228474 Force two-norm initial, final = 0.245835 7.78174e-07 Force max component initial, final = 0.232547 4.28343e-07 Final line search alpha, max atom move = 1 4.28343e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6502 | 4.6502 | 4.6502 | 0.0 | 88.91 Neigh | 0.11912 | 0.11912 | 0.11912 | 0.0 | 2.28 Comm | 0.062277 | 0.062277 | 0.062277 | 0.0 | 1.19 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.02 Other | | 0.3972 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 1078999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078999 -221.25387 -221.25387 19.788936 9.5730844 2.9680096 46.825715 -221.25387 0 1079000 -221.25387 -221.25387 -6.6240636 -8.0372537 -10.806404 -1.0285333 -221.25387 0 1079100 -221.25391 -221.25391 -1.516198 -2.1228033 -1.9666337 -0.4591569 -221.25391 0 1079200 -221.25391 -221.25391 -0.20441019 -0.16914066 0.00077813214 -0.44486805 -221.25391 0 1079300 -221.25391 -221.25391 -0.059970831 0.21045714 -0.0011089824 -0.38926065 -221.25391 0 1079400 -221.25391 -221.25391 0.00066275852 0.002363178 0.00038738364 -0.00076228606 -221.25391 0 1079500 -221.25391 -221.25391 0.0019313648 0.0037529247 0.00078021436 0.0012609552 -221.25391 0 1079600 -221.25391 -221.25391 2.5947429e-06 8.7006959e-06 4.6685471e-06 -5.5850144e-06 -221.25391 0 1079700 -221.25391 -221.25391 1.8888658e-08 4.822451e-08 2.151359e-07 -2.0669444e-07 -221.25391 0 1079790 -221.25391 -221.25391 1.2395236e-08 4.9197768e-09 1.5339377e-08 1.6926553e-08 -221.25391 0 Loop time of 7.89337 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.253870844 -221.253907796 -221.253907796 Force two-norm initial, final = 0.107263 9.53548e-11 Force max component initial, final = 0.10364 3.74642e-11 Final line search alpha, max atom move = 1 3.74642e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0754 | 7.0754 | 7.0754 | 0.0 | 89.64 Neigh | 0.045254 | 0.045254 | 0.045254 | 0.0 | 0.57 Comm | 0.10826 | 0.10826 | 0.10826 | 0.0 | 1.37 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0015495 | 0.0015495 | 0.0015495 | 0.0 | 0.02 Other | | 0.6626 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079790 -221.26612 -221.26612 0.15232896 38.679986 -4.1198585 -34.103141 -221.26612 0 1079800 -221.26618 -221.26618 -0.91620815 -0.92901135 -0.4277373 -1.3918758 -221.26618 0 1079900 -221.2662 -221.2662 -0.46520878 -0.38600454 -1.1135536 0.10393178 -221.2662 0 1080000 -221.2662 -221.2662 -0.51452947 -0.30457893 -0.76472434 -0.47428515 -221.2662 0 1080100 -221.2662 -221.2662 -0.55086499 -0.42537653 -0.81556503 -0.41165341 -221.2662 0 1080200 -221.2662 -221.2662 -0.15755428 -0.27653718 0.017984817 -0.21411049 -221.2662 0 1080300 -221.2662 -221.2662 -0.055055036 -0.016248715 -0.061247422 -0.087668971 -221.2662 0 1080400 -221.2662 -221.2662 -0.051321827 -0.081431098 -0.057001382 -0.015533002 -221.2662 0 1080500 -221.2662 -221.2662 -0.016576286 -0.022210583 -0.023797104 -0.0037211711 -221.2662 0 1080600 -221.2662 -221.2662 5.7522133e-05 0.0060637517 0.0027944048 -0.0086855901 -221.2662 0 1080700 -221.2662 -221.2662 6.8953588e-07 -2.3501946e-06 4.6303517e-06 -2.1154945e-07 -221.2662 0 1080800 -221.2662 -221.2662 1.2294991e-06 -5.4775813e-07 -4.0002659e-06 8.2365215e-06 -221.2662 0 1080849 -221.2662 -221.2662 -4.4130124e-09 -5.7373251e-08 9.6282159e-08 -5.2147946e-08 -221.2662 0 Loop time of 10.5145 on 1 procs for 1059 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.266118646 -221.266201534 -221.266201534 Force two-norm initial, final = 0.117906 7.03347e-10 Force max component initial, final = 0.0856155 2.13117e-10 Final line search alpha, max atom move = 1 2.13117e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3868 | 9.3868 | 9.3868 | 0.0 | 89.27 Neigh | 0.07258 | 0.07258 | 0.07258 | 0.0 | 0.69 Comm | 0.17479 | 0.17479 | 0.17479 | 0.0 | 1.66 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0020926 | 0.0020926 | 0.0020926 | 0.0 | 0.02 Other | | 0.8779 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 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 : 1080849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080849 -221.29583 -221.29583 -33.060445 43.606138 -6.2416581 -136.54582 -221.29583 0 1080900 -221.29631 -221.29631 -0.81840212 -0.57100442 -0.320467 -1.5637349 -221.29631 0 1081000 -221.29633 -221.29633 0.26444082 -1.066848 1.6156043 0.24456615 -221.29633 0 1081100 -221.29633 -221.29633 0.50327025 0.044849243 0.63645653 0.82850499 -221.29633 0 1081200 -221.29633 -221.29633 -0.12110888 -0.0074350044 -0.19850825 -0.15738338 -221.29633 0 1081300 -221.29633 -221.29633 0.025447011 0.020568462 0.040227784 0.015544786 -221.29633 0 1081400 -221.29633 -221.29633 0.0036963874 0.006875629 0.0049553378 -0.00074180476 -221.29633 0 1081485 -221.29633 -221.29633 -2.412234e-05 -2.6419582e-05 2.5428749e-05 -7.1376186e-05 -221.29633 0 Loop time of 6.49496 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.295825981 -221.296329013 -221.296329013 Force two-norm initial, final = 0.324206 2.42719e-07 Force max component initial, final = 0.302231 1.57984e-07 Final line search alpha, max atom move = 1 1.57984e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4946 | 5.4946 | 5.4946 | 0.0 | 84.60 Neigh | 0.16429 | 0.16429 | 0.16429 | 0.0 | 2.53 Comm | 0.19373 | 0.19373 | 0.19373 | 0.0 | 2.98 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.02 Other | | 0.6408 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 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 : 1081485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081485 -221.34283 -221.34283 -31.195928 85.092168 8.1820387 -186.86199 -221.34283 0 1081500 -221.34366 -221.34366 -4.173986 -13.935074 39.015383 -37.602267 -221.34366 0 1081600 -221.34381 -221.34381 -6.399589 -14.18779 7.8525189 -12.863496 -221.34381 0 1081700 -221.34382 -221.34382 -0.37550763 0.13047992 -0.54482284 -0.71217999 -221.34382 0 1081800 -221.34382 -221.34382 -0.13126565 -0.19656673 -0.2015225 0.0042922889 -221.34382 0 1081900 -221.34382 -221.34382 0.021755759 0.14592095 -0.075330806 -0.0053228684 -221.34382 0 1082000 -221.34382 -221.34382 9.1920608e-05 -0.00014263351 -0.00050069094 0.00091908627 -221.34382 0 1082100 -221.34382 -221.34382 2.2904585e-06 7.5095933e-06 1.0427595e-05 -1.1065813e-05 -221.34382 0 1082200 -221.34382 -221.34382 4.4367257e-08 2.3295376e-06 -9.7957852e-07 -1.2168573e-06 -221.34382 0 1082300 -221.34382 -221.34382 1.8204216e-08 1.9343485e-08 6.2970072e-09 2.8972156e-08 -221.34382 0 Loop time of 8.42534 on 1 procs for 815 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 = -221.34282683 -221.343823026 -221.343823026 Force two-norm initial, final = 0.464965 8.42792e-11 Force max component initial, final = 0.413539 6.41201e-11 Final line search alpha, max atom move = 1 6.41201e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4406 | 7.4406 | 7.4406 | 0.0 | 88.31 Neigh | 0.29257 | 0.29257 | 0.29257 | 0.0 | 3.47 Comm | 0.19419 | 0.19419 | 0.19419 | 0.0 | 2.30 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0016308 | 0.0016308 | 0.0016308 | 0.0 | 0.02 Other | | 0.4961 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 87 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 : 1082300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082300 -221.40593 -221.40593 -55.059741 97.452341 12.86976 -275.50132 -221.40593 0 1082400 -221.40781 -221.40781 -4.3750211 -11.934818 -7.1376668 5.9474219 -221.40781 0 1082500 -221.40784 -221.40784 1.534313 0.66200328 2.9896483 0.95128735 -221.40784 0 1082600 -221.40784 -221.40784 0.19880027 0.02623727 0.31577448 0.25438907 -221.40784 0 1082700 -221.40784 -221.40784 0.011001494 0.10507429 -0.051639338 -0.020430474 -221.40784 0 1082800 -221.40784 -221.40784 -0.0049842271 -0.002318194 -0.0039876394 -0.0086468479 -221.40784 0 1082847 -221.40784 -221.40784 -0.00063442124 -0.00055960416 -0.0007861459 -0.00055751367 -221.40784 0 Loop time of 5.90382 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.405933254 -221.407841557 -221.407841557 Force two-norm initial, final = 0.660597 2.64954e-06 Force max component initial, final = 0.609617 1.73928e-06 Final line search alpha, max atom move = 1 1.73928e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8627 | 4.8627 | 4.8627 | 0.0 | 82.36 Neigh | 0.52031 | 0.52031 | 0.52031 | 0.0 | 8.81 Comm | 0.067876 | 0.067876 | 0.067876 | 0.0 | 1.15 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.02 Other | | 0.4516 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082847 -221.48427 -221.48427 -83.94356 86.151668 6.8126818 -344.79503 -221.48427 0 1082900 -221.48723 -221.48723 49.586982 36.383623 70.082041 42.295281 -221.48723 0 1083000 -221.48732 -221.48732 0.44329309 -3.2760702 5.2243016 -0.61835207 -221.48732 0 1083100 -221.48732 -221.48732 -0.31340371 -0.54976883 -0.79751386 0.40707156 -221.48732 0 1083200 -221.48732 -221.48732 -0.0069376291 -0.040496661 0.088168492 -0.068484718 -221.48732 0 1083300 -221.48732 -221.48732 -0.00032736478 0.0085252495 0.0034300864 -0.01293743 -221.48732 0 1083400 -221.48732 -221.48732 -0.00015064415 -0.00017237933 -0.00022724467 -5.2308441e-05 -221.48732 0 1083444 -221.48732 -221.48732 1.2931558e-05 1.6686907e-05 1.8643652e-05 3.4641145e-06 -221.48732 0 Loop time of 6.17795 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.484270805 -221.487322858 -221.487322858 Force two-norm initial, final = 0.803909 6.65885e-08 Force max component initial, final = 0.762792 4.12361e-08 Final line search alpha, max atom move = 1 4.12361e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4299 | 5.4299 | 5.4299 | 0.0 | 87.89 Neigh | 0.23916 | 0.23916 | 0.23916 | 0.0 | 3.87 Comm | 0.087637 | 0.087637 | 0.087637 | 0.0 | 1.42 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0013297 | 0.0013297 | 0.0013297 | 0.0 | 0.02 Other | | 0.4198 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1083444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083444 -221.57667 -221.57667 -90.277293 111.99441 14.369979 -397.19626 -221.57667 0 1083500 -221.58071 -221.58071 5.5182617 7.3981959 2.536154 6.6204352 -221.58071 0 1083600 -221.58085 -221.58085 -1.0664342 -1.0252348 -3.0098272 0.83575924 -221.58085 0 1083700 -221.58086 -221.58086 0.47274743 -1.0817825 0.43527538 2.0647494 -221.58086 0 1083800 -221.58086 -221.58086 0.030125585 -0.012500272 -0.19996165 0.30283867 -221.58086 0 1083900 -221.58086 -221.58086 0.020984222 0.030118107 0.014170108 0.018664451 -221.58086 0 1084000 -221.58086 -221.58086 0.0017649319 -0.00060498044 0.010941807 -0.0050420305 -221.58086 0 1084100 -221.58086 -221.58086 2.1049807e-05 0.0001381948 2.3428933e-05 -9.8474313e-05 -221.58086 0 1084200 -221.58086 -221.58086 -2.8599845e-06 -1.0449255e-06 -2.2282606e-06 -5.3067672e-06 -221.58086 0 1084262 -221.58086 -221.58086 -1.5944957e-08 8.1419432e-08 -1.1410402e-07 -1.5150282e-08 -221.58086 0 Loop time of 8.63016 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.576671625 -221.580857521 -221.580857521 Force two-norm initial, final = 0.933693 3.17045e-10 Force max component initial, final = 0.878466 2.52294e-10 Final line search alpha, max atom move = 1 2.52294e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3014 | 7.3014 | 7.3014 | 0.0 | 84.60 Neigh | 0.39652 | 0.39652 | 0.39652 | 0.0 | 4.59 Comm | 0.28247 | 0.28247 | 0.28247 | 0.0 | 3.27 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0017922 | 0.0017922 | 0.0017922 | 0.0 | 0.02 Other | | 0.6477 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 130 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 : 1084262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084262 -221.68207 -221.68207 -95.235428 131.11015 23.088058 -439.9045 -221.68207 0 1084300 -221.68724 -221.68724 6.9959277 -27.6709 26.498028 22.160654 -221.68724 0 1084400 -221.68772 -221.68772 -0.27444024 -1.6290997 -0.3333513 1.1391303 -221.68772 0 1084500 -221.68773 -221.68773 0.2541304 0.75330883 -0.25747343 0.2665558 -221.68773 0 1084600 -221.68773 -221.68773 -0.0704805 0.23938512 -0.10205144 -0.34877517 -221.68773 0 1084700 -221.68773 -221.68773 0.0010402236 0.0040891866 0.00075522156 -0.0017237373 -221.68773 0 1084794 -221.68773 -221.68773 -0.0035304183 -0.0063884647 -0.0020802521 -0.002122538 -221.68773 0 Loop time of 5.78412 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.682069116 -221.68772699 -221.68772699 Force two-norm initial, final = 1.03919 1.59881e-05 Force max component initial, final = 0.972602 1.41157e-05 Final line search alpha, max atom move = 1 1.41157e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8787 | 4.8787 | 4.8787 | 0.0 | 84.35 Neigh | 0.48889 | 0.48889 | 0.48889 | 0.0 | 8.45 Comm | 0.14896 | 0.14896 | 0.14896 | 0.0 | 2.58 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.02 Other | | 0.2662 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1084794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084794 -221.79822 -221.79822 -117.48106 101.96437 25.090993 -479.49853 -221.79822 0 1084800 -221.80247 -221.80247 -27.624739 11.677969 -91.147994 -3.4041922 -221.80247 0 1084900 -221.80453 -221.80453 -1.9774575 11.895072 -10.41328 -7.4141653 -221.80453 0 1085000 -221.80458 -221.80458 0.19839512 -1.6699465 -0.31835412 2.583486 -221.80458 0 1085100 -221.80458 -221.80458 -0.19212437 -0.13768348 -0.45503274 0.016343093 -221.80458 0 1085200 -221.80459 -221.80459 0.10151149 0.25623273 -0.030217365 0.0785191 -221.80459 0 1085300 -221.80459 -221.80459 0.00034364752 -0.0029570354 -0.0014724476 0.0054604256 -221.80459 0 1085360 -221.80459 -221.80459 0.0019262629 0.001442447 0.0019814291 0.0023549126 -221.80459 0 Loop time of 6.19872 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 = -221.798221871 -221.804585081 -221.804585081 Force two-norm initial, final = 1.11109 1.23548e-05 Force max component initial, final = 1.05972 5.20515e-06 Final line search alpha, max atom move = 1 5.20515e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0669 | 5.0669 | 5.0669 | 0.0 | 81.74 Neigh | 0.52908 | 0.52908 | 0.52908 | 0.0 | 8.54 Comm | 0.1309 | 0.1309 | 0.1309 | 0.0 | 2.11 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.02 Other | | 0.4705 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 140 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 : 1085360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085360 -221.91984 -221.91984 -120.87997 94.329183 36.264754 -493.23384 -221.91984 0 1085400 -221.92628 -221.92628 -3.9324709 7.2834416 -1.1855391 -17.895315 -221.92628 0 1085500 -221.92662 -221.92662 -6.5860494 -5.4793825 1.251187 -15.529953 -221.92662 0 1085600 -221.92676 -221.92676 -1.0132664 -1.5889595 0.3662326 -1.8170721 -221.92676 0 1085700 -221.92676 -221.92676 -0.41304064 -0.48084517 -0.74249348 -0.015783262 -221.92676 0 1085800 -221.92676 -221.92676 -0.048014907 -0.20179243 0.088150336 -0.030402627 -221.92676 0 1085900 -221.92676 -221.92676 -0.029870915 -0.025394155 -0.024736374 -0.039482216 -221.92676 0 1086000 -221.92676 -221.92676 5.6760351e-05 0.0032798136 -0.00031126468 -0.0027982679 -221.92676 0 1086022 -221.92676 -221.92676 0.0028255318 0.014424867 -0.0068561426 0.00090787118 -221.92676 0 Loop time of 7.62379 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.919837425 -221.926763423 -221.926763423 Force two-norm initial, final = 1.14011 3.92605e-05 Force max component initial, final = 1.08966 3.1849e-05 Final line search alpha, max atom move = 1 3.1849e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9563 | 5.9563 | 5.9563 | 0.0 | 78.13 Neigh | 0.94142 | 0.94142 | 0.94142 | 0.0 | 12.35 Comm | 0.23419 | 0.23419 | 0.23419 | 0.0 | 3.07 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.02 Other | | 0.4902 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 264 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 : 1086022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086022 -222.04176 -222.04176 -118.9175 77.57895 50.485251 -484.81669 -222.04176 0 1086100 -222.04834 -222.04834 -19.447684 -13.417839 -23.04599 -21.879222 -222.04834 0 1086200 -222.04861 -222.04861 9.046864 2.5977319 22.090214 2.4526461 -222.04861 0 1086300 -222.04864 -222.04864 0.1775221 0.052352282 0.50354403 -0.023330019 -222.04864 0 1086400 -222.04864 -222.04864 0.28545946 -1.039954 0.016838459 1.8794939 -222.04864 0 1086500 -222.04864 -222.04864 -0.0050562091 -0.016996414 -0.050451591 0.052279378 -222.04864 0 1086600 -222.04864 -222.04864 -0.041616497 -0.02548031 0.015651274 -0.11502046 -222.04864 0 1086700 -222.04864 -222.04864 -0.00068986309 0.034157142 0.02178235 -0.058009082 -222.04864 0 1086800 -222.04864 -222.04864 -0.0006790777 -0.0011090679 -0.0034890046 0.0025608393 -222.04864 0 1086850 -222.04864 -222.04864 -0.0016466521 -0.0012187521 -0.0013557116 -0.0023654925 -222.04864 0 Loop time of 9.08429 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.041757893 -222.048644508 -222.048644508 Force two-norm initial, final = 1.1182 7.29111e-06 Force max component initial, final = 1.07066 5.22483e-06 Final line search alpha, max atom move = 1 5.22483e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2331 | 7.2331 | 7.2331 | 0.0 | 79.62 Neigh | 0.91665 | 0.91665 | 0.91665 | 0.0 | 10.09 Comm | 0.16134 | 0.16134 | 0.16134 | 0.0 | 1.78 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.022037 | 0.022037 | 0.022037 | 0.0 | 0.24 Other | | 0.7509 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 223 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 : 1086850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086850 -222.15702 -222.15702 -110.48299 51.059727 67.906964 -450.41567 -222.15702 0 1086900 -222.16249 -222.16249 -32.279288 -18.29204 -12.364295 -66.18153 -222.16249 0 1087000 -222.16303 -222.16303 5.4083136 13.591579 -22.128453 24.761815 -222.16303 0 1087100 -222.16313 -222.16313 -0.050508196 0.17752419 0.56093144 -0.88998021 -222.16313 0 1087200 -222.16313 -222.16313 0.47873361 0.7209484 -0.21335394 0.92860638 -222.16313 0 1087300 -222.16314 -222.16314 0.13737086 0.19643539 0.20605298 0.0096242082 -222.16314 0 1087400 -222.16314 -222.16314 0.0029279491 -0.053753941 0.0080443854 0.054493403 -222.16314 0 1087500 -222.16314 -222.16314 -0.0049217907 -0.0033316838 -0.0067074992 -0.0047261891 -222.16314 0 1087569 -222.16314 -222.16314 -0.0034336836 -0.0062990012 0.00026192163 -0.0042639712 -222.16314 0 Loop time of 8.34587 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 = -222.157023442 -222.163135592 -222.163135592 Force two-norm initial, final = 1.03889 1.68731e-05 Force max component initial, final = 0.994328 1.38987e-05 Final line search alpha, max atom move = 1 1.38987e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4292 | 6.4292 | 6.4292 | 0.0 | 77.03 Neigh | 1.1986 | 1.1986 | 1.1986 | 0.0 | 14.36 Comm | 0.1979 | 0.1979 | 0.1979 | 0.0 | 2.37 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.017783 | 0.017783 | 0.017783 | 0.0 | 0.21 Other | | 0.5022 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 303 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 : 1087569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087569 -222.25832 -222.25832 -109.60637 -4.7679477 86.71343 -410.7646 -222.25832 0 1087600 -222.26284 -222.26284 -37.423141 -55.018933 -49.101308 -8.1491819 -222.26284 0 1087700 -222.26326 -222.26326 0.032613603 0.12337623 0.29163777 -0.31717319 -222.26326 0 1087800 -222.26326 -222.26326 -0.14432165 -0.12669974 -0.47311706 0.16685186 -222.26326 0 1087900 -222.26326 -222.26326 0.036231771 0.57674241 -0.059099588 -0.40894751 -222.26326 0 1088000 -222.26326 -222.26326 0.14474322 0.15538636 0.14617895 0.13266434 -222.26326 0 1088100 -222.26326 -222.26326 0.08179595 0.023041321 0.21390714 0.0084393926 -222.26326 0 1088200 -222.26326 -222.26326 0.041712238 0.025652581 0.006267881 0.093216251 -222.26326 0 1088300 -222.26326 -222.26326 0.060182211 0.067863907 0.052892534 0.059790193 -222.26326 0 1088327 -222.26326 -222.26326 8.7544443e-05 0.00093477806 0.0012692359 -0.0019413807 -222.26326 0 Loop time of 7.91287 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.258317826 -222.26326241 -222.26326241 Force two-norm initial, final = 0.949866 1.01497e-05 Force max component initial, final = 0.906504 4.28513e-06 Final line search alpha, max atom move = 1 4.28513e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7201 | 6.7201 | 6.7201 | 0.0 | 84.93 Neigh | 0.43999 | 0.43999 | 0.43999 | 0.0 | 5.56 Comm | 0.22114 | 0.22114 | 0.22114 | 0.0 | 2.79 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.001605 | 0.001605 | 0.001605 | 0.0 | 0.02 Other | | 0.5297 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1088327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088327 -222.33994 -222.33994 -104.37404 -69.808641 104.43662 -347.75009 -222.33994 0 1088400 -222.34316 -222.34316 -3.0685231 -15.343612 -16.138764 22.276807 -222.34316 0 1088500 -222.3433 -222.3433 4.5010861 5.9517743 1.0075435 6.5439404 -222.3433 0 1088600 -222.34332 -222.34332 -0.23981398 0.041044918 -0.009063252 -0.7514236 -222.34332 0 1088700 -222.34332 -222.34332 0.14423028 0.1445849 0.086063878 0.20204206 -222.34332 0 1088800 -222.34332 -222.34332 -0.0053046612 -0.015321356 0.00070996301 -0.0013025903 -222.34332 0 1088900 -222.34332 -222.34332 -0.00072430479 -0.0012960778 -0.0018524896 0.00097565298 -222.34332 0 1089000 -222.34332 -222.34332 1.248564e-05 -1.7261685e-05 4.3394818e-05 1.1323788e-05 -222.34332 0 1089100 -222.34332 -222.34332 9.3617159e-08 9.0943225e-08 1.0224549e-07 8.7662767e-08 -222.34332 0 1089200 -222.34332 -222.34332 -5.0763633e-09 -1.6919759e-08 4.9564882e-09 -3.2658188e-09 -222.34332 0 1089261 -222.34332 -222.34332 -3.0339703e-10 -3.1277183e-10 -2.7573959e-10 -3.2167967e-10 -222.34332 0 Loop time of 10.0775 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.339940788 -222.343321877 -222.343321877 Force two-norm initial, final = 0.833164 3.07238e-12 Force max component initial, final = 0.767209 8.77003e-13 Final line search alpha, max atom move = 1 8.77003e-13 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1083 | 8.1083 | 8.1083 | 0.0 | 80.46 Neigh | 0.64723 | 0.64723 | 0.64723 | 0.0 | 6.42 Comm | 0.32018 | 0.32018 | 0.32018 | 0.0 | 3.18 Output | 0.020611 | 0.020611 | 0.020611 | 0.0 | 0.20 Modify | 0.022272 | 0.022272 | 0.022272 | 0.0 | 0.22 Other | | 0.9589 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 196 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089261 -222.39624 -222.39624 -80.803376 -137.67758 125.16199 -229.89454 -222.39624 0 1089300 -222.39769 -222.39769 0.24798888 1.9667241 -2.5849573 1.3621999 -222.39769 0 1089400 -222.39784 -222.39784 3.9736887 -0.28718327 6.0270398 6.1812095 -222.39784 0 1089500 -222.39784 -222.39784 0.17076109 1.8056744 -0.21835273 -1.0750384 -222.39784 0 1089600 -222.39784 -222.39784 0.023736446 -0.028677066 0.083041699 0.016844705 -222.39784 0 1089700 -222.39784 -222.39784 -0.0017160101 0.0013279814 -0.0093824831 0.0029064715 -222.39784 0 1089800 -222.39784 -222.39784 -0.00044405651 -0.00044860526 0.00030559696 -0.0011891612 -222.39784 0 1089833 -222.39784 -222.39784 3.729412e-05 -3.1921333e-06 0.00013305903 -1.7984539e-05 -222.39784 0 Loop time of 6.12461 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 = -222.396236876 -222.397844551 -222.397844551 Force two-norm initial, final = 0.662649 7.30847e-07 Force max component initial, final = 0.507059 2.93349e-07 Final line search alpha, max atom move = 1 2.93349e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1008 | 5.1008 | 5.1008 | 0.0 | 83.28 Neigh | 0.3862 | 0.3862 | 0.3862 | 0.0 | 6.31 Comm | 0.22688 | 0.22688 | 0.22688 | 0.0 | 3.70 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.02 Other | | 0.4094 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 108 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 : 1089833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089833 -222.42266 -222.42266 -25.421734 -131.9387 147.72052 -92.047021 -222.42266 0 1089900 -222.42302 -222.42302 -3.518959 -0.87571941 -0.51522384 -9.1659338 -222.42302 0 1090000 -222.42302 -222.42302 0.111485 0.35255792 -0.38839507 0.37029215 -222.42302 0 1090100 -222.42302 -222.42302 -0.21294078 -0.16678482 -0.60494081 0.1329033 -222.42302 0 1090200 -222.42302 -222.42302 -0.088861847 -0.80473045 0.24623391 0.291911 -222.42302 0 1090300 -222.42302 -222.42302 0.0033043216 0.0045856362 0.002776469 0.0025508595 -222.42302 0 1090400 -222.42302 -222.42302 -6.2462271e-07 1.6115236e-06 -2.9281189e-07 -3.1925798e-06 -222.42302 0 1090500 -222.42302 -222.42302 -3.3752442e-07 -6.1568692e-07 -2.3700446e-07 -1.5988188e-07 -222.42302 0 1090570 -222.42302 -222.42302 -1.0479323e-09 -8.5014019e-09 3.0352743e-09 2.3223306e-09 -222.42302 0 Loop time of 7.45383 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.422659284 -222.423023937 -222.423023937 Force two-norm initial, final = 0.484447 3.32501e-11 Force max component initial, final = 0.325749 1.875e-11 Final line search alpha, max atom move = 1 1.875e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8521 | 6.8521 | 6.8521 | 0.0 | 91.93 Neigh | 0.11673 | 0.11673 | 0.11673 | 0.0 | 1.57 Comm | 0.091149 | 0.091149 | 0.091149 | 0.0 | 1.22 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.02 Other | | 0.392 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 36 Dangerous builds = 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 : 1090570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090570 -222.41934 -222.41934 3.1086006 -165.13402 158.54876 15.911067 -222.41934 0 1090600 -222.41947 -222.41947 -1.5842338 -1.4975549 -1.1104141 -2.1447325 -222.41947 0 1090700 -222.41948 -222.41948 0.13490821 -0.097696621 0.38823082 0.11419044 -222.41948 0 1090800 -222.41948 -222.41948 0.11973574 -0.13462923 0.491291 0.0025454333 -222.41948 0 1090900 -222.41948 -222.41948 -0.087898609 0.11837401 -0.13956335 -0.24250649 -222.41948 0 1091000 -222.41948 -222.41948 0.0017001071 -0.0035141338 -0.033912305 0.04252676 -222.41948 0 1091100 -222.41948 -222.41948 0.0043625401 0.027746068 -0.004922547 -0.009735901 -222.41948 0 1091200 -222.41948 -222.41948 -0.0007920607 -0.00041361507 -0.0013054908 -0.0006570762 -222.41948 0 1091300 -222.41948 -222.41948 -0.00027581589 -0.00025209997 -0.00022669703 -0.00034865068 -222.41948 0 1091329 -222.41948 -222.41948 -2.7974477e-05 -1.2570707e-06 2.2835252e-06 -8.4949884e-05 -222.41948 0 Loop time of 7.63269 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 = -222.419341606 -222.41947855 -222.41947855 Force two-norm initial, final = 0.506315 1.9294e-07 Force max component initial, final = 0.364126 1.87315e-07 Final line search alpha, max atom move = 1 1.87315e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5872 | 6.5872 | 6.5872 | 0.0 | 86.30 Neigh | 0.1347 | 0.1347 | 0.1347 | 0.0 | 1.76 Comm | 0.26231 | 0.26231 | 0.26231 | 0.0 | 3.44 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 0.02 Other | | 0.6467 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 26 Dangerous builds = 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 : 1091329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091329 -222.39223 -222.39223 26.841494 -185.06305 161.22376 104.36377 -222.39223 0 1091400 -222.39268 -222.39268 -0.18205609 -0.60106321 0.63890085 -0.58400591 -222.39268 0 1091500 -222.39269 -222.39269 0.011580205 -0.027257602 -0.067703282 0.1297015 -222.39269 0 1091600 -222.39269 -222.39269 -0.03661223 0.09561239 -0.10802352 -0.097425562 -222.39269 0 1091700 -222.39269 -222.39269 -0.051223048 -0.17935615 -0.012072068 0.03775907 -222.39269 0 1091800 -222.39269 -222.39269 0.034403418 0.044688971 0.031038895 0.027482389 -222.39269 0 1091878 -222.39269 -222.39269 -4.7010792e-05 -0.00076516334 -0.0025129634 0.0031370943 -222.39269 0 Loop time of 5.67688 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 = -222.392230603 -222.392687115 -222.392687115 Force two-norm initial, final = 0.590902 1.14507e-05 Force max component initial, final = 0.408073 6.91706e-06 Final line search alpha, max atom move = 1 6.91706e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8391 | 4.8391 | 4.8391 | 0.0 | 85.24 Neigh | 0.17855 | 0.17855 | 0.17855 | 0.0 | 3.15 Comm | 0.30485 | 0.30485 | 0.30485 | 0.0 | 5.37 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.021447 | 0.021447 | 0.021447 | 0.0 | 0.38 Other | | 0.3328 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1091878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091878 -222.34937 -222.34937 57.029011 -180.45849 181.12455 170.42098 -222.34937 0 1091900 -222.35024 -222.35024 -2.6733776 -1.232753 -2.7379335 -4.0494464 -222.35024 0 1092000 -222.35034 -222.35034 -1.4727649 -1.9819479 -1.6266197 -0.80972716 -222.35034 0 1092100 -222.35035 -222.35035 0.87408453 1.8893709 1.4712186 -0.73833585 -222.35035 0 1092200 -222.35035 -222.35035 0.22098705 0.48269678 0.2508831 -0.070618744 -222.35035 0 1092300 -222.35035 -222.35035 0.015384936 -0.025102134 0.03683902 0.034417923 -222.35035 0 1092400 -222.35035 -222.35035 -0.0022948832 0.0025445833 -0.0047124536 -0.0047167795 -222.35035 0 1092500 -222.35035 -222.35035 -8.9390192e-05 -0.0018739315 0.00092478543 0.00068097554 -222.35035 0 1092600 -222.35035 -222.35035 -0.00020002195 -0.00031471933 -2.0851372e-05 -0.00026449514 -222.35035 0 1092652 -222.35035 -222.35035 9.2859622e-09 -3.5677998e-07 1.978269e-08 3.6485518e-07 -222.35035 0 Loop time of 8.05291 on 1 procs for 774 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -222.34936996 -222.350348247 -222.350348247 Force two-norm initial, final = 0.6838 1.18997e-08 Force max component initial, final = 0.399415 2.51121e-09 Final line search alpha, max atom move = 0.5 1.25561e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9658 | 6.9658 | 6.9658 | 0.0 | 86.50 Neigh | 0.244 | 0.244 | 0.244 | 0.0 | 3.03 Comm | 0.20938 | 0.20938 | 0.20938 | 0.0 | 2.60 Output | 0.011063 | 0.011063 | 0.011063 | 0.0 | 0.14 Modify | 0.0016782 | 0.0016782 | 0.0016782 | 0.0 | 0.02 Other | | 0.6209 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1092652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092652 -222.30049 -222.30049 63.647835 -169.67641 145.55341 215.06651 -222.30049 0 1092700 -222.30173 -222.30173 6.1748681 9.8905457 3.7566518 4.8774066 -222.30173 0 1092800 -222.3018 -222.3018 -0.43342006 -0.089581924 0.023509937 -1.2341882 -222.3018 0 1092900 -222.3018 -222.3018 0.29341907 0.52973723 0.27869109 0.071828896 -222.3018 0 1093000 -222.3018 -222.3018 -0.053156054 -0.14832146 -0.0886175 0.077470797 -222.3018 0 1093100 -222.3018 -222.3018 -0.0030798503 -0.0027987421 -0.0032791994 -0.0031616094 -222.3018 0 1093200 -222.3018 -222.3018 -9.9524119e-06 -3.1886856e-05 -1.1859739e-05 1.388936e-05 -222.3018 0 1093300 -222.3018 -222.3018 -2.2354292e-07 -2.9268761e-07 -2.7639583e-07 -1.0154533e-07 -222.3018 0 1093400 -222.3018 -222.3018 -3.0887649e-09 1.2077837e-08 6.2858235e-09 -2.7629955e-08 -222.3018 0 1093489 -222.3018 -222.3018 -5.6779651e-10 1.3803838e-09 -6.1104967e-09 3.0267234e-09 -222.3018 0 Loop time of 8.67594 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 = -222.300490117 -222.301800002 -222.301800002 Force two-norm initial, final = 0.692497 1.71227e-11 Force max component initial, final = 0.474328 1.34759e-11 Final line search alpha, max atom move = 1 1.34759e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4595 | 7.4595 | 7.4595 | 0.0 | 85.98 Neigh | 0.39059 | 0.39059 | 0.39059 | 0.0 | 4.50 Comm | 0.21799 | 0.21799 | 0.21799 | 0.0 | 2.51 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.001852 | 0.001852 | 0.001852 | 0.0 | 0.02 Other | | 0.6057 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 1093489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093489 -222.25182 -222.25182 64.13568 -151.75205 126.84769 217.31141 -222.25182 0 1093500 -222.25283 -222.25283 11.28742 0.35487113 20.144402 13.362986 -222.25283 0 1093600 -222.25314 -222.25314 -0.96467022 -0.54765597 1.4209364 -3.7672911 -222.25314 0 1093700 -222.25316 -222.25316 0.30839479 -0.22922745 0.44252671 0.71188511 -222.25316 0 1093800 -222.25316 -222.25316 0.13609315 -0.35187883 0.067701311 0.69245696 -222.25316 0 1093900 -222.25316 -222.25316 -0.015478875 -0.15422458 -0.20250361 0.31029156 -222.25316 0 1094000 -222.25316 -222.25316 -0.008232043 -0.011413058 -0.0093204759 -0.0039625956 -222.25316 0 1094100 -222.25316 -222.25316 -0.00019642368 0.0015476159 0.00089322434 -0.0030301113 -222.25316 0 1094161 -222.25316 -222.25316 7.5395112e-05 0.0016799096 -0.000531594 -0.00092213026 -222.25316 0 Loop time of 7.10217 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.251818641 -222.253156423 -222.253156423 Force two-norm initial, final = 0.657139 4.59336e-06 Force max component initial, final = 0.479354 3.70727e-06 Final line search alpha, max atom move = 1 3.70727e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9309 | 5.9309 | 5.9309 | 0.0 | 83.51 Neigh | 0.4347 | 0.4347 | 0.4347 | 0.0 | 6.12 Comm | 0.067908 | 0.067908 | 0.067908 | 0.0 | 0.96 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0015016 | 0.0015016 | 0.0015016 | 0.0 | 0.02 Other | | 0.6669 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 1094161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094161 -222.20843 -222.20843 45.522967 -135.28198 94.985605 176.86527 -222.20843 0 1094200 -222.20935 -222.20935 -1.3018077 5.051061 -2.8934189 -6.0630651 -222.20935 0 1094300 -222.20941 -222.20941 -5.6598997 -5.2938496 -7.9371373 -3.7487121 -222.20941 0 1094400 -222.20941 -222.20941 -0.8454435 -1.7986527 -0.40906773 -0.32861005 -222.20941 0 1094500 -222.20941 -222.20941 -0.66133907 -0.56964486 -0.91912781 -0.49524453 -222.20941 0 1094600 -222.20941 -222.20941 -0.021047604 0.023701502 -0.0099328929 -0.076911421 -222.20941 0 1094700 -222.20941 -222.20941 0.028025277 0.048908513 0.02693581 0.0082315085 -222.20941 0 1094800 -222.20941 -222.20941 0.023972631 0.027551524 0.015839937 0.028526433 -222.20941 0 1094900 -222.20941 -222.20941 0.0032485284 0.0017695598 -0.00176653 0.0097425556 -222.20941 0 1095000 -222.20941 -222.20941 3.943499e-05 0.00016344807 0.00018545103 -0.00023059413 -222.20941 0 1095100 -222.20941 -222.20941 5.3186639e-07 5.0859451e-07 5.6991085e-07 5.1709382e-07 -222.20941 0 1095200 -222.20941 -222.20941 -4.008951e-10 -6.5340998e-10 -7.5671528e-10 2.0743995e-10 -222.20941 0 1095267 -222.20941 -222.20941 1.9023401e-09 2.1678696e-09 1.6686402e-09 1.8705104e-09 -222.20941 0 Loop time of 11.3396 on 1 procs for 1106 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.208425989 -222.209414555 -222.209414555 Force two-norm initial, final = 0.542397 8.48338e-12 Force max component initial, final = 0.390211 4.78462e-12 Final line search alpha, max atom move = 1 4.78462e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8267 | 9.8267 | 9.8267 | 0.0 | 86.66 Neigh | 0.43206 | 0.43206 | 0.43206 | 0.0 | 3.81 Comm | 0.40944 | 0.40944 | 0.40944 | 0.0 | 3.61 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.022769 | 0.022769 | 0.022769 | 0.0 | 0.20 Other | | 0.6482 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095267 -222.17376 -222.17376 50.398736 -87.601715 76.812617 161.98531 -222.17376 0 1095300 -222.17435 -222.17435 -6.7210977 -1.2011925 0.99994579 -19.962046 -222.17435 0 1095400 -222.17443 -222.17443 1.1791242 1.5642247 -0.36563417 2.3387821 -222.17443 0 1095500 -222.17444 -222.17444 -0.19603777 -0.40176181 -0.12090034 -0.065451156 -222.17444 0 1095600 -222.17444 -222.17444 -0.0018005982 -0.00064246557 0.00081062809 -0.0055699571 -222.17444 0 1095700 -222.17444 -222.17444 -0.0024554516 -0.0022474375 -0.0028680454 -0.0022508719 -222.17444 0 1095800 -222.17444 -222.17444 -4.6474104e-06 -4.0575095e-06 -3.7809275e-06 -6.1037943e-06 -222.17444 0 1095826 -222.17444 -222.17444 -6.7837007e-08 -7.2713194e-08 -2.4555112e-09 -1.2834232e-07 -222.17444 0 Loop time of 5.96377 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 = -222.17375676 -222.174437674 -222.174437674 Force two-norm initial, final = 0.447168 2.39965e-09 Force max component initial, final = 0.357436 5.32498e-10 Final line search alpha, max atom move = 1 5.32498e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8491 | 4.8491 | 4.8491 | 0.0 | 81.31 Neigh | 0.37335 | 0.37335 | 0.37335 | 0.0 | 6.26 Comm | 0.13682 | 0.13682 | 0.13682 | 0.0 | 2.29 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.02 Other | | 0.6031 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 106 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095826 -222.15131 -222.15131 51.309178 -31.406983 65.799696 119.53482 -222.15131 0 1095900 -222.15167 -222.15167 -0.36095692 -1.9629439 6.139896 -5.2598228 -222.15167 0 1096000 -222.15168 -222.15168 0.18222259 0.36365402 0.11650827 0.066505468 -222.15168 0 1096100 -222.15168 -222.15168 0.2042053 0.40030656 0.13287155 0.079437785 -222.15168 0 1096200 -222.15168 -222.15168 0.064600043 0.22923998 0.17791231 -0.21335216 -222.15168 0 1096300 -222.15168 -222.15168 0.0030436601 -0.013702261 0.0017694502 0.021063791 -222.15168 0 1096400 -222.15168 -222.15168 0.042804659 0.048805547 0.052403212 0.027205217 -222.15168 0 1096500 -222.15168 -222.15168 0.013573148 0.0016069068 0.029287059 0.0098254778 -222.15168 0 1096600 -222.15168 -222.15168 2.5702673e-05 0.0010866875 0.00051494837 -0.0015245279 -222.15168 0 1096700 -222.15168 -222.15168 2.7294695e-06 -5.8830819e-06 -2.5174187e-07 1.4323232e-05 -222.15168 0 1096800 -222.15168 -222.15168 -2.3395356e-08 -1.790134e-08 -4.514247e-10 -5.1833303e-08 -222.15168 0 1096856 -222.15168 -222.15168 -9.5652144e-09 -8.3990457e-09 -3.7790096e-09 -1.6517588e-08 -222.15168 0 Loop time of 10.3893 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.151305458 -222.151680814 -222.151680814 Force two-norm initial, final = 0.314189 4.21558e-11 Force max component initial, final = 0.263799 3.64527e-11 Final line search alpha, max atom move = 1 3.64527e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4519 | 9.4519 | 9.4519 | 0.0 | 90.98 Neigh | 0.20442 | 0.20442 | 0.20442 | 0.0 | 1.97 Comm | 0.20515 | 0.20515 | 0.20515 | 0.0 | 1.97 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.00 Modify | 0.0021293 | 0.0021293 | 0.0021293 | 0.0 | 0.02 Other | | 0.5253 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 65 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 : 1096856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096856 -222.14254 -222.14254 9.305266 -29.618897 18.4508 39.083895 -222.14254 0 1096900 -222.14259 -222.14259 0.4648941 0.2640913 0.22437978 0.90621124 -222.14259 0 1097000 -222.14259 -222.14259 0.4591686 0.29662108 0.63199529 0.44888943 -222.14259 0 1097100 -222.14259 -222.14259 0.034845132 -0.011060479 0.060224982 0.055370892 -222.14259 0 1097200 -222.14259 -222.14259 0.0011317304 0.007811912 -0.0026235749 -0.0017931459 -222.14259 0 1097300 -222.14259 -222.14259 9.0414387e-07 5.9467168e-07 6.642606e-07 1.4534993e-06 -222.14259 0 1097353 -222.14259 -222.14259 -2.685218e-08 -2.6858945e-07 1.4190866e-07 4.6124242e-08 -222.14259 0 Loop time of 5.01688 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 = -222.142538396 -222.142593292 -222.142593292 Force two-norm initial, final = 0.117965 7.52042e-10 Force max component initial, final = 0.0862645 5.9286e-10 Final line search alpha, max atom move = 1 5.9286e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3197 | 4.3197 | 4.3197 | 0.0 | 86.10 Neigh | 0.096673 | 0.096673 | 0.096673 | 0.0 | 1.93 Comm | 0.15451 | 0.15451 | 0.15451 | 0.0 | 3.08 Output | 0.020582 | 0.020582 | 0.020582 | 0.0 | 0.41 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.02 Other | | 0.4243 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 24 Dangerous builds = 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 : 1097353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097353 -222.14657 -222.14657 -4.0529184 8.8642147 -6.0260292 -14.996941 -222.14657 0 1097400 -222.14658 -222.14658 0.62260794 1.6353716 -1.8075512 2.0400034 -222.14658 0 1097500 -222.14658 -222.14658 -0.28922504 -0.27268322 -0.25209771 -0.34289419 -222.14658 0 1097600 -222.14658 -222.14658 -0.042598677 -0.042308579 -0.0018630765 -0.083624374 -222.14658 0 1097700 -222.14658 -222.14658 0.010399555 0.0015981447 -0.0066135891 0.03621411 -222.14658 0 1097800 -222.14658 -222.14658 0.0001055805 0.00019810167 -0.00010713091 0.00022577075 -222.14658 0 1097900 -222.14658 -222.14658 3.8320996e-05 8.1010115e-05 2.1308216e-05 1.2644656e-05 -222.14658 0 1098000 -222.14658 -222.14658 -4.6672442e-08 -1.8762762e-07 3.4222177e-07 -2.9461147e-07 -222.14658 0 1098059 -222.14658 -222.14658 -9.7060935e-10 -7.558095e-10 -2.0600498e-09 -9.5968713e-11 -222.14658 0 Loop time of 7.01409 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 = -222.146565359 -222.146577638 -222.146577638 Force two-norm initial, final = 0.0420502 1.37442e-11 Force max component initial, final = 0.0331015 4.54696e-12 Final line search alpha, max atom move = 1 4.54696e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2753 | 6.2753 | 6.2753 | 0.0 | 89.47 Neigh | 0.021395 | 0.021395 | 0.021395 | 0.0 | 0.31 Comm | 0.16942 | 0.16942 | 0.16942 | 0.0 | 2.42 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.31 Other | | 0.5259 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 8 Dangerous builds = 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 : 1098059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098059 -222.16342 -222.16342 -24.064544 36.066716 -37.813327 -70.447022 -222.16342 0 1098100 -222.16356 -222.16356 1.903623 2.3908363 1.3267701 1.9932628 -222.16356 0 1098200 -222.16357 -222.16357 -0.9149662 -0.69393418 -2.7436569 0.69269251 -222.16357 0 1098300 -222.16357 -222.16357 0.0075981391 0.021177615 0.060000524 -0.058383722 -222.16357 0 1098400 -222.16357 -222.16357 -0.06860492 -0.040582783 -0.17700998 0.011778003 -222.16357 0 1098500 -222.16357 -222.16357 5.9205203e-06 -0.00016811195 -0.00012993958 0.00031581309 -222.16357 0 1098600 -222.16357 -222.16357 3.2078196e-09 1.269943e-07 4.5565739e-07 -5.7302824e-07 -222.16357 0 1098606 -222.16357 -222.16357 -5.6534094e-07 -1.6778237e-07 9.2635818e-08 -1.6208763e-06 -222.16357 0 Loop time of 5.49397 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.163415878 -222.163567563 -222.163567563 Force two-norm initial, final = 0.197195 3.92418e-09 Force max component initial, final = 0.15549 3.57763e-09 Final line search alpha, max atom move = 1 3.57763e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8823 | 4.8823 | 4.8823 | 0.0 | 88.87 Neigh | 0.08979 | 0.08979 | 0.08979 | 0.0 | 1.63 Comm | 0.16042 | 0.16042 | 0.16042 | 0.0 | 2.92 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.02 Other | | 0.3601 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1098606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098606 -222.19268 -222.19268 -36.682013 71.063007 -62.638165 -118.47088 -222.19268 0 1098700 -222.19309 -222.19309 -0.12127302 -2.1092656 -3.0187574 4.764204 -222.19309 0 1098800 -222.1931 -222.1931 0.42338482 1.4544987 1.0130223 -1.1973666 -222.1931 0 1098900 -222.1931 -222.1931 0.14560201 0.61939062 -0.62954391 0.44695931 -222.1931 0 1099000 -222.1931 -222.1931 0.011941943 -0.014466457 0.014720884 0.035571402 -222.1931 0 1099100 -222.1931 -222.1931 0.00068367604 0.0014077057 -4.8676566e-05 0.00069199896 -222.1931 0 1099200 -222.1931 -222.1931 6.1634033e-05 -0.0003801325 5.9708851e-06 0.00055906371 -222.1931 0 1099300 -222.1931 -222.1931 3.0408855e-05 4.5076371e-05 1.4017546e-05 3.2132649e-05 -222.1931 0 1099400 -222.1931 -222.1931 2.7881918e-09 6.0067715e-09 7.4482259e-09 -5.0904219e-09 -222.1931 0 1099438 -222.1931 -222.1931 -3.7795146e-09 -7.5889514e-09 -7.8582937e-10 -2.9637628e-09 -222.1931 0 Loop time of 8.46749 on 1 procs for 832 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.192679344 -222.193100304 -222.193100304 Force two-norm initial, final = 0.340527 1.94067e-11 Force max component initial, final = 0.261472 1.67458e-11 Final line search alpha, max atom move = 1 1.67458e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3023 | 7.3023 | 7.3023 | 0.0 | 86.24 Neigh | 0.23268 | 0.23268 | 0.23268 | 0.0 | 2.75 Comm | 0.23323 | 0.23323 | 0.23323 | 0.0 | 2.75 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.018072 | 0.018072 | 0.018072 | 0.0 | 0.21 Other | | 0.681 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 60 Dangerous builds = 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 : 1099438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099438 -222.2318 -222.2318 -39.370451 114.41007 -78.132088 -154.38933 -222.2318 0 1099500 -222.23251 -222.23251 -1.0916105 -5.6970218 -1.1881642 3.6103546 -222.23251 0 1099600 -222.23253 -222.23253 1.2414299 -2.0374932 3.0947817 2.6670013 -222.23253 0 1099700 -222.23253 -222.23253 0.24517463 -0.15169672 0.1881751 0.69904552 -222.23253 0 1099800 -222.23253 -222.23253 0.010579976 -0.0060321704 0.0056095166 0.032162581 -222.23253 0 1099900 -222.23253 -222.23253 -0.00039755177 -0.0028492127 -0.00071200529 0.0023685627 -222.23253 0 1099944 -222.23253 -222.23253 3.4000686e-05 0.0002458918 -0.0010797612 0.00093587143 -222.23253 0 Loop time of 5.26192 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.23179809 -222.232532977 -222.232532977 Force two-norm initial, final = 0.465023 3.21913e-06 Force max component initial, final = 0.340713 2.38286e-06 Final line search alpha, max atom move = 1 2.38286e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3828 | 4.3828 | 4.3828 | 0.0 | 83.29 Neigh | 0.18601 | 0.18601 | 0.18601 | 0.0 | 3.53 Comm | 0.15322 | 0.15322 | 0.15322 | 0.0 | 2.91 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.02 Other | | 0.5386 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1099944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099944 -222.27735 -222.27735 -45.1709 143.11764 -99.206514 -179.42383 -222.27735 0 1100000 -222.27833 -222.27833 -11.646972 6.5052342 -27.165964 -14.280185 -222.27833 0 1100100 -222.27836 -222.27836 -0.88820292 0.71393808 -0.78375837 -2.5947885 -222.27836 0 1100200 -222.27837 -222.27837 -0.4421454 -1.4349262 0.38942974 -0.28093978 -222.27837 0 1100300 -222.27837 -222.27837 0.27421969 0.24935531 0.11163769 0.46166608 -222.27837 0 1100400 -222.27837 -222.27837 0.0082558559 0.038660148 0.0061515612 -0.020044141 -222.27837 0 1100452 -222.27837 -222.27837 1.7785278e-05 -0.0011876577 0.00032684759 0.00091416598 -222.27837 0 Loop time of 5.35541 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.277350451 -222.278369267 -222.278369267 Force two-norm initial, final = 0.559955 3.68165e-06 Force max component initial, final = 0.395918 2.61978e-06 Final line search alpha, max atom move = 1 2.61978e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5135 | 4.5135 | 4.5135 | 0.0 | 84.28 Neigh | 0.28627 | 0.28627 | 0.28627 | 0.0 | 5.35 Comm | 0.12554 | 0.12554 | 0.12554 | 0.0 | 2.34 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.02 Other | | 0.4289 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1100452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100452 -222.32512 -222.32512 -26.049255 190.06892 -104.38423 -163.83246 -222.32512 0 1100500 -222.32609 -222.32609 -1.3838216 -10.768562 -7.7446009 14.361698 -222.32609 0 1100600 -222.32612 -222.32612 -1.575418 -1.6168035 -0.23940502 -2.8700455 -222.32612 0 1100700 -222.32613 -222.32613 -0.058346809 -0.24943963 -0.55951107 0.63391027 -222.32613 0 1100800 -222.32613 -222.32613 0.11780666 0.24840927 0.35388816 -0.24887745 -222.32613 0 1100900 -222.32613 -222.32613 0.047026774 -0.027806539 -0.047723685 0.21661055 -222.32613 0 1101000 -222.32613 -222.32613 0.23467598 0.30852204 0.25049555 0.14501034 -222.32613 0 1101100 -222.32613 -222.32613 0.10499175 0.14336019 0.16950325 0.0021118046 -222.32613 0 1101200 -222.32613 -222.32613 -0.06039745 -9.4399679e-06 -0.072798019 -0.10838489 -222.32613 0 1101300 -222.32613 -222.32613 -0.017623181 -0.024432221 -0.01659091 -0.011846411 -222.32613 0 1101400 -222.32613 -222.32613 -0.0023978079 -0.00243186 -0.0019201131 -0.0028414504 -222.32613 0 1101457 -222.32613 -222.32613 0.00021054755 0.0021105309 0.00035209582 -0.0018309841 -222.32613 0 Loop time of 10.2812 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.325118656 -222.32613269 -222.32613269 Force two-norm initial, final = 0.607318 6.71098e-06 Force max component initial, final = 0.419357 4.65479e-06 Final line search alpha, max atom move = 1 4.65479e-06 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8384 | 8.8384 | 8.8384 | 0.0 | 85.97 Neigh | 0.25976 | 0.25976 | 0.25976 | 0.0 | 2.53 Comm | 0.27153 | 0.27153 | 0.27153 | 0.0 | 2.64 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.022392 | 0.022392 | 0.022392 | 0.0 | 0.22 Other | | 0.8888 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1101457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101457 -222.36996 -222.36996 -36.704939 192.34084 -147.44427 -155.01139 -222.36996 0 1101500 -222.3709 -222.3709 -2.2600763 -0.90023506 -3.4097272 -2.4702665 -222.3709 0 1101600 -222.37095 -222.37095 0.082907612 0.29469796 -0.22289456 0.17691944 -222.37095 0 1101700 -222.37095 -222.37095 0.48745795 0.70912666 1.0274689 -0.27422166 -222.37095 0 1101800 -222.37095 -222.37095 0.015600338 0.024082005 0.0402874 -0.01756839 -222.37095 0 1101900 -222.37095 -222.37095 -0.00040777676 -0.0037401709 0.0030593206 -0.00054248001 -222.37095 0 1102000 -222.37095 -222.37095 -3.5708299e-06 5.0084519e-08 -4.5732645e-06 -6.1893098e-06 -222.37095 0 1102100 -222.37095 -222.37095 -1.8911898e-07 -1.5336297e-06 1.5808456e-07 8.0818818e-07 -222.37095 0 1102181 -222.37095 -222.37095 -1.912131e-08 -7.3956975e-08 -1.0883254e-08 2.7476299e-08 -222.37095 0 Loop time of 7.36914 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 = -222.369956584 -222.370946364 -222.370946364 Force two-norm initial, final = 0.641283 1.76256e-10 Force max component initial, final = 0.424339 1.63088e-10 Final line search alpha, max atom move = 1 1.63088e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5697 | 6.5697 | 6.5697 | 0.0 | 89.15 Neigh | 0.22133 | 0.22133 | 0.22133 | 0.0 | 3.00 Comm | 0.10796 | 0.10796 | 0.10796 | 0.0 | 1.47 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0014927 | 0.0014927 | 0.0014927 | 0.0 | 0.02 Other | | 0.4684 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 60 Dangerous builds = 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 : 1102181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102181 -222.4056 -222.4056 -55.099788 164.57453 -173.26174 -156.61215 -222.4056 0 1102200 -222.40628 -222.40628 7.2929452 45.120935 -33.811862 10.569762 -222.40628 0 1102300 -222.40638 -222.40638 0.35712652 1.6803936 -2.0298145 1.4208004 -222.40638 0 1102400 -222.40638 -222.40638 -0.46390069 -0.9999616 0.50543873 -0.8971792 -222.40638 0 1102500 -222.40638 -222.40638 0.052783734 0.067380707 -0.55501694 0.64598744 -222.40638 0 1102600 -222.40638 -222.40638 -0.0081305702 -0.048825428 -0.018860538 0.043294255 -222.40638 0 1102692 -222.40638 -222.40638 -0.0011143764 0.0025417012 -0.0058091819 -7.5648625e-05 -222.40638 0 Loop time of 5.34671 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 = -222.405596119 -222.406383363 -222.406383363 Force two-norm initial, final = 0.634859 1.40179e-05 Force max component initial, final = 0.382205 1.28166e-05 Final line search alpha, max atom move = 1 1.28166e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5051 | 4.5051 | 4.5051 | 0.0 | 84.26 Neigh | 0.30217 | 0.30217 | 0.30217 | 0.0 | 5.65 Comm | 0.18211 | 0.18211 | 0.18211 | 0.0 | 3.41 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.02 Other | | 0.3561 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1102692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102692 -222.4228 -222.4228 -15.988288 170.79326 -154.62035 -64.137779 -222.4228 0 1102700 -222.42302 -222.42302 -2.3929964 -4.0301597 -1.9561762 -1.1926531 -222.42302 0 1102800 -222.42309 -222.42309 -0.20408589 -0.8923912 2.6806387 -2.4005052 -222.42309 0 1102900 -222.4231 -222.4231 -1.6091276 -2.9151352 -0.75022294 -1.1620248 -222.4231 0 1103000 -222.4231 -222.4231 0.0072858287 0.021457897 -0.022576958 0.022976547 -222.4231 0 1103100 -222.4231 -222.4231 0.036518513 -0.063579602 0.11798445 0.055150688 -222.4231 0 1103200 -222.4231 -222.4231 0.0011790384 0.0026911887 0.0014996493 -0.00065372286 -222.4231 0 1103300 -222.4231 -222.4231 2.9961946e-05 2.2648553e-05 4.1587714e-05 2.5649572e-05 -222.4231 0 1103400 -222.4231 -222.4231 9.9791753e-09 3.0861126e-07 -3.4878566e-07 7.0111932e-08 -222.4231 0 1103500 -222.4231 -222.4231 -1.9638897e-08 -1.5019467e-08 -6.8086033e-08 2.418881e-08 -222.4231 0 1103600 -222.4231 -222.4231 1.5436156e-08 1.4280411e-08 2.1968431e-08 1.0059624e-08 -222.4231 0 1103668 -222.4231 -222.4231 1.5751081e-09 1.7602308e-09 1.9780587e-09 9.8703468e-10 -222.4231 0 Loop time of 9.7882 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.422797648 -222.423104207 -222.423104207 Force two-norm initial, final = 0.528947 7.16312e-12 Force max component initial, final = 0.376708 4.36393e-12 Final line search alpha, max atom move = 1 4.36393e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7122 | 8.7122 | 8.7122 | 0.0 | 89.01 Neigh | 0.1729 | 0.1729 | 0.1729 | 0.0 | 1.77 Comm | 0.15756 | 0.15756 | 0.15756 | 0.0 | 1.61 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.0020673 | 0.0020673 | 0.0020673 | 0.0 | 0.02 Other | | 0.7431 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1103668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103668 -222.41443 -222.41443 8.9947244 133.2528 -137.67859 31.409959 -222.41443 0 1103700 -222.41454 -222.41454 -0.16068153 1.1647276 -0.25879815 -1.387974 -222.41454 0 1103800 -222.41454 -222.41454 0.16661183 0.056762204 -0.10006974 0.54314304 -222.41454 0 1103900 -222.41454 -222.41454 0.32376165 0.26994508 0.36741507 0.33392481 -222.41454 0 1104000 -222.41454 -222.41454 0.082695516 0.27188428 0.16422667 -0.1880244 -222.41454 0 1104100 -222.41454 -222.41454 -0.00161645 0.0091512012 0.041482286 -0.055482837 -222.41454 0 1104200 -222.41454 -222.41454 6.6272683e-05 -1.2156641e-07 0.00017817624 2.0763379e-05 -222.41454 0 1104300 -222.41454 -222.41454 2.5715137e-05 5.5845357e-05 1.7087035e-05 4.2130185e-06 -222.41454 0 1104400 -222.41454 -222.41454 -3.7978185e-07 -1.6109007e-07 -3.1489775e-07 -6.6335774e-07 -222.41454 0 1104500 -222.41454 -222.41454 1.6515291e-09 -1.2622772e-08 -1.8377694e-09 1.9415129e-08 -222.41454 0 1104598 -222.41454 -222.41454 -3.6364656e-10 -5.5022209e-10 -2.6120984e-10 -2.7950775e-10 -222.41454 0 Loop time of 9.22157 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.41443403 -222.41454436 -222.41454436 Force two-norm initial, final = 0.428743 2.65051e-12 Force max component initial, final = 0.303657 1.21328e-12 Final line search alpha, max atom move = 1 1.21328e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0875 | 8.0875 | 8.0875 | 0.0 | 87.70 Neigh | 0.073687 | 0.073687 | 0.073687 | 0.0 | 0.80 Comm | 0.29269 | 0.29269 | 0.29269 | 0.0 | 3.17 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.00 Modify | 0.0020056 | 0.0020056 | 0.0020056 | 0.0 | 0.02 Other | | 0.7653 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1104598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104598 -222.3768 -222.3768 30.645837 107.16208 -141.63972 126.41515 -222.3768 0 1104600 -222.37689 -222.37689 13.526048 16.220426 19.939362 4.418357 -222.37689 0 1104700 -222.37747 -222.37747 1.0075074 0.30918342 4.2168658 -1.5035271 -222.37747 0 1104800 -222.37748 -222.37748 -0.15416093 -0.10756281 -0.21353752 -0.14138245 -222.37748 0 1104900 -222.37748 -222.37748 -0.00050301973 -0.0095945917 -0.0052877656 0.013373298 -222.37748 0 1105000 -222.37748 -222.37748 -0.0033633834 -0.0035472738 -0.0018490308 -0.0046938457 -222.37748 0 1105090 -222.37748 -222.37748 -3.9943606e-05 4.5661689e-05 -0.00013539869 -3.0093821e-05 -222.37748 0 Loop time of 5.11996 on 1 procs for 492 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.376800203 -222.377481367 -222.377481367 Force two-norm initial, final = 0.487504 3.48417e-07 Force max component initial, final = 0.3124 2.98729e-07 Final line search alpha, max atom move = 1 2.98729e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3655 | 4.3655 | 4.3655 | 0.0 | 85.26 Neigh | 0.23761 | 0.23761 | 0.23761 | 0.0 | 4.64 Comm | 0.14065 | 0.14065 | 0.14065 | 0.0 | 2.75 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.02 Other | | 0.375 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1105090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105090 -222.31034 -222.31034 73.116022 78.954781 -124.90855 265.30183 -222.31034 0 1105100 -222.31201 -222.31201 -12.075994 -35.395351 -0.71427226 -0.11835803 -222.31201 0 1105200 -222.31246 -222.31246 0.69965864 0.80516034 1.4597781 -0.16596254 -222.31246 0 1105300 -222.31247 -222.31247 0.049833082 1.094511 -0.56867945 -0.3763323 -222.31247 0 1105400 -222.31247 -222.31247 -0.096575004 0.20287375 -0.452028 -0.040570761 -222.31247 0 1105500 -222.31247 -222.31247 -0.020436245 -0.028204141 -0.017947366 -0.015157229 -222.31247 0 1105600 -222.31247 -222.31247 -0.00068366615 -0.00082603892 -0.00066215031 -0.00056280924 -222.31247 0 1105602 -222.31247 -222.31247 -3.8995583e-05 -5.2168102e-05 0.00034896652 -0.00041378517 -222.31247 0 Loop time of 5.42773 on 1 procs for 512 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.310344651 -222.31246735 -222.31246735 Force two-norm initial, final = 0.685246 1.29943e-06 Force max component initial, final = 0.585193 9.12604e-07 Final line search alpha, max atom move = 1 9.12604e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4182 | 4.4182 | 4.4182 | 0.0 | 81.40 Neigh | 0.39137 | 0.39137 | 0.39137 | 0.0 | 7.21 Comm | 0.14244 | 0.14244 | 0.14244 | 0.0 | 2.62 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.02 Other | | 0.4744 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1105602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105602 -222.21924 -222.21924 92.133116 9.4796478 -105.9151 372.8348 -222.21924 0 1105700 -222.22317 -222.22317 -0.61274135 -1.0903908 0.095357253 -0.8431905 -222.22317 0 1105800 -222.2232 -222.2232 -0.36803262 -0.23185454 -0.20110071 -0.6711426 -222.2232 0 1105900 -222.2232 -222.2232 -0.62646047 -0.62958509 -1.0565357 -0.19326066 -222.2232 0 1106000 -222.2232 -222.2232 -0.00050269493 -0.0088484201 0.0047150267 0.0026253086 -222.2232 0 1106052 -222.2232 -222.2232 -0.0052705649 -0.0045520578 -0.0047346117 -0.0065250251 -222.2232 0 Loop time of 4.86133 on 1 procs for 450 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.219238495 -222.223200761 -222.223200761 Force two-norm initial, final = 0.878406 2.06351e-05 Force max component initial, final = 0.822531 1.43926e-05 Final line search alpha, max atom move = 1 1.43926e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9556 | 3.9556 | 3.9556 | 0.0 | 81.37 Neigh | 0.41361 | 0.41361 | 0.41361 | 0.0 | 8.51 Comm | 0.084139 | 0.084139 | 0.084139 | 0.0 | 1.73 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.02 Other | | 0.4069 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 108 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 : 1106052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106052 -222.10913 -222.10913 113.84743 -34.568901 -85.119849 461.23104 -222.10913 0 1106100 -222.11464 -222.11464 1.560885 10.212061 -0.70074998 -4.8286564 -222.11464 0 1106200 -222.11493 -222.11493 1.2232831 2.1943984 3.7936746 -2.3182237 -222.11493 0 1106300 -222.11493 -222.11493 -0.43494208 -0.64525797 0.48599338 -1.1455617 -222.11493 0 1106400 -222.11493 -222.11493 -1.2826358 -1.1582424 -1.3611471 -1.328518 -222.11493 0 1106500 -222.11493 -222.11493 0.033863686 0.15359825 0.056249184 -0.10825638 -222.11493 0 1106600 -222.11493 -222.11493 0.0014876248 0.0014969763 0.0015287185 0.0014371797 -222.11493 0 1106649 -222.11493 -222.11493 -0.0012121166 -0.0015116951 -0.00097971216 -0.0011449426 -222.11493 0 Loop time of 6.31344 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.109129465 -222.1149336 -222.1149336 Force two-norm initial, final = 1.0661 4.86151e-06 Force max component initial, final = 1.01778 3.33724e-06 Final line search alpha, max atom move = 1 3.33724e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2385 | 5.2385 | 5.2385 | 0.0 | 82.97 Neigh | 0.52574 | 0.52574 | 0.52574 | 0.0 | 8.33 Comm | 0.16333 | 0.16333 | 0.16333 | 0.0 | 2.59 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.02 Other | | 0.3843 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1106649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106649 -221.98823 -221.98823 128.0077 -70.243945 -64.998648 519.2657 -221.98823 0 1106700 -221.995 -221.995 0.39193991 -2.9105416 -4.6276881 8.7140494 -221.995 0 1106800 -221.99531 -221.99531 -5.0750822 -8.8838468 -3.5046008 -2.836799 -221.99531 0 1106900 -221.99531 -221.99531 -0.1112113 -0.30846818 0.29907827 -0.324244 -221.99531 0 1107000 -221.99531 -221.99531 0.037165619 0.17087684 0.079494898 -0.13887488 -221.99531 0 1107100 -221.99531 -221.99531 -0.0076793013 -0.10558486 0.047514514 0.035032438 -221.99531 0 1107177 -221.99531 -221.99531 0.0081655806 0.010814485 0.0055583445 0.0081239128 -221.99531 0 Loop time of 5.69355 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 = -221.988230844 -221.995313068 -221.995313068 Force two-norm initial, final = 1.19662 3.35292e-05 Force max component initial, final = 1.14618 2.38836e-05 Final line search alpha, max atom move = 1 2.38836e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6996 | 4.6996 | 4.6996 | 0.0 | 82.54 Neigh | 0.44591 | 0.44591 | 0.44591 | 0.0 | 7.83 Comm | 0.16755 | 0.16755 | 0.16755 | 0.0 | 2.94 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.021453 | 0.021453 | 0.021453 | 0.0 | 0.38 Other | | 0.3588 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 120 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 : 1107177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107177 -221.86444 -221.86444 133.99486 -95.419623 -47.602034 545.00623 -221.86444 0 1107200 -221.87099 -221.87099 4.7102575 -16.78466 26.076859 4.8385733 -221.87099 0 1107300 -221.87197 -221.87197 6.307332 9.9640163 1.5952463 7.3627333 -221.87197 0 1107400 -221.87198 -221.87198 0.35153999 -2.4175586 2.7909065 0.68127204 -221.87198 0 1107500 -221.87199 -221.87199 -0.64273289 0.43189497 -0.36468211 -1.9954115 -221.87199 0 1107600 -221.87199 -221.87199 -0.0091971944 0.059552949 0.23389502 -0.32103956 -221.87199 0 1107700 -221.87199 -221.87199 0.041384098 0.058679977 0.050478704 0.014993612 -221.87199 0 1107800 -221.87199 -221.87199 0.00087976096 0.0014945018 -0.00060677211 0.0017515532 -221.87199 0 1107900 -221.87199 -221.87199 2.1736436e-06 -2.550424e-05 -6.6876038e-05 9.8901209e-05 -221.87199 0 1107964 -221.87199 -221.87199 8.3129257e-08 -2.3075183e-07 3.5054479e-07 1.2959481e-07 -221.87199 0 Loop time of 8.30804 on 1 procs for 787 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.864435232 -221.871986196 -221.871986196 Force two-norm initial, final = 1.25797 9.79407e-10 Force max component initial, final = 1.20341 7.74294e-10 Final line search alpha, max atom move = 1 7.74294e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0481 | 7.0481 | 7.0481 | 0.0 | 84.83 Neigh | 0.54868 | 0.54868 | 0.54868 | 0.0 | 6.60 Comm | 0.1919 | 0.1919 | 0.1919 | 0.0 | 2.31 Output | 0.036932 | 0.036932 | 0.036932 | 0.0 | 0.44 Modify | 0.0017028 | 0.0017028 | 0.0017028 | 0.0 | 0.02 Other | | 0.4807 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1107964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107964 -221.7441 -221.7441 132.75193 -109.56648 -33.470856 541.29313 -221.7441 0 1108000 -221.75095 -221.75095 -22.827826 12.712237 -52.132475 -29.063241 -221.75095 0 1108100 -221.75133 -221.75133 6.5263236 5.1290498 6.0835726 8.3663485 -221.75133 0 1108200 -221.75134 -221.75134 0.17838225 0.89664303 -0.88721375 0.52571747 -221.75134 0 1108300 -221.75135 -221.75135 -0.23126266 0.32623224 -0.95109835 -0.068921869 -221.75135 0 1108400 -221.75135 -221.75135 -0.0016427332 0.17546822 0.023287132 -0.20368355 -221.75135 0 1108500 -221.75135 -221.75135 -0.00028940014 -0.00066747641 -0.00051010677 0.00030938276 -221.75135 0 1108600 -221.75135 -221.75135 -0.00058065535 -0.00048023666 -0.00073404897 -0.00052768043 -221.75135 0 1108700 -221.75135 -221.75135 -1.1858248e-08 -9.2152807e-07 2.1095176e-06 -1.2235643e-06 -221.75135 0 1108780 -221.75135 -221.75135 1.2670454e-08 -2.3346394e-09 7.4154402e-08 -3.38084e-08 -221.75135 0 Loop time of 8.54519 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 = -221.744095752 -221.751345689 -221.751345689 Force two-norm initial, final = 1.25274 1.89734e-10 Force max component initial, final = 1.19566 1.63854e-10 Final line search alpha, max atom move = 1 1.63854e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2592 | 7.2592 | 7.2592 | 0.0 | 84.95 Neigh | 0.54581 | 0.54581 | 0.54581 | 0.0 | 6.39 Comm | 0.14367 | 0.14367 | 0.14367 | 0.0 | 1.68 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.022106 | 0.022106 | 0.022106 | 0.0 | 0.26 Other | | 0.5741 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 122 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 : 1108780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108780 -221.7749 -221.7749 -24.718922 -0.89246085 29.541019 -102.80532 -221.7749 0 1108800 -221.77514 -221.77514 5.8029852 -3.837384 9.7691845 11.477155 -221.77514 0 1108900 -221.77517 -221.77517 -2.9009219 -0.97575898 -4.0412909 -3.6857158 -221.77517 0 1109000 -221.77517 -221.77517 -0.64760456 -1.0955843 -0.33644675 -0.51078266 -221.77517 0 1109100 -221.77517 -221.77517 -0.31528872 -0.58886653 0.32552571 -0.68252535 -221.77517 0 1109200 -221.77517 -221.77517 0.031391523 0.045023785 0.0464717 0.0026790848 -221.77517 0 1109300 -221.77517 -221.77517 -0.0010511871 -0.0043523154 -0.011250623 0.012449377 -221.77517 0 1109400 -221.77517 -221.77517 -0.00013403484 -0.0001197352 -0.00085631698 0.00057394767 -221.77517 0 1109500 -221.77517 -221.77517 0.00015797484 0.00036237056 0.00020705483 -9.5500881e-05 -221.77517 0 1109505 -221.77517 -221.77517 -7.7008296e-06 -0.00035464115 -0.00041726382 0.00074880248 -221.77517 0 Loop time of 7.40596 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.774895737 -221.775174533 -221.775174533 Force two-norm initial, final = 0.241941 2.08798e-06 Force max component initial, final = 0.227174 1.65471e-06 Final line search alpha, max atom move = 1 1.65471e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4885 | 6.4885 | 6.4885 | 0.0 | 87.61 Neigh | 0.20344 | 0.20344 | 0.20344 | 0.0 | 2.75 Comm | 0.16563 | 0.16563 | 0.16563 | 0.0 | 2.24 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0016026 | 0.0016026 | 0.0016026 | 0.0 | 0.02 Other | | 0.5465 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 64 Dangerous builds = 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 : 1109505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109505 -221.65799 -221.65799 116.06984 -130.79746 -20.722565 499.72955 -221.65799 0 1109600 -221.66402 -221.66402 12.371484 11.862655 1.995527 23.25627 -221.66402 0 1109700 -221.66408 -221.66408 0.70082804 2.1875206 0.8036773 -0.88871374 -221.66408 0 1109800 -221.66408 -221.66408 -0.099333781 0.020836218 -0.58337225 0.26453469 -221.66408 0 1109900 -221.66408 -221.66408 -0.027286524 -0.12190394 -0.018848839 0.058893203 -221.66408 0 1110000 -221.66408 -221.66408 0.0035175434 -0.020509694 0.020687781 0.010374544 -221.66408 0 1110100 -221.66408 -221.66408 0.0038309891 -0.0026988274 -0.034991543 0.049183338 -221.66408 0 1110115 -221.66408 -221.66408 -0.0041070161 -0.006506928 -0.020705807 0.014891687 -221.66408 0 Loop time of 6.60938 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.65798558 -221.664080567 -221.664080567 Force two-norm initial, final = 1.16964 6.09167e-05 Force max component initial, final = 1.10419 4.57639e-05 Final line search alpha, max atom move = 1 4.57639e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3968 | 5.3968 | 5.3968 | 0.0 | 81.65 Neigh | 0.59911 | 0.59911 | 0.59911 | 0.0 | 9.06 Comm | 0.1491 | 0.1491 | 0.1491 | 0.0 | 2.26 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0013385 | 0.0013385 | 0.0013385 | 0.0 | 0.02 Other | | 0.4628 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 142 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 : 1110115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110115 -221.5591 -221.5591 104.53907 -128.6031 -13.889113 456.10942 -221.5591 0 1110200 -221.564 -221.564 0.13759341 4.0599649 3.0447859 -6.6919706 -221.564 0 1110300 -221.56409 -221.56409 -0.35338142 -0.21439964 -0.38771678 -0.45802783 -221.56409 0 1110400 -221.56409 -221.56409 0.024448896 -0.019956506 -0.037371151 0.13067434 -221.56409 0 1110500 -221.56409 -221.56409 -0.31954506 -0.14468194 -0.27841116 -0.53554207 -221.56409 0 1110600 -221.56409 -221.56409 -0.0015761671 0.0047822068 -0.0029066263 -0.0066040819 -221.56409 0 1110700 -221.56409 -221.56409 -0.00066301084 -0.0016736739 -0.00061170828 0.00029634969 -221.56409 0 1110800 -221.56409 -221.56409 -0.00016199491 -0.00033818284 8.7238309e-05 -0.0002350402 -221.56409 0 1110900 -221.56409 -221.56409 1.7420753e-07 2.7790095e-07 1.2855699e-07 1.1616466e-07 -221.56409 0 1110970 -221.56409 -221.56409 6.9278542e-08 9.4077107e-08 1.0333019e-07 1.0428327e-08 -221.56409 0 Loop time of 8.97438 on 1 procs for 855 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.559104618 -221.564092454 -221.564092454 Force two-norm initial, final = 1.07213 3.12683e-10 Force max component initial, final = 1.00816 2.28454e-10 Final line search alpha, max atom move = 1 2.28454e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6797 | 7.6797 | 7.6797 | 0.0 | 85.57 Neigh | 0.43028 | 0.43028 | 0.43028 | 0.0 | 4.79 Comm | 0.27169 | 0.27169 | 0.27169 | 0.0 | 3.03 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.022159 | 0.022159 | 0.022159 | 0.0 | 0.25 Other | | 0.5703 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1110970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110970 -221.47344 -221.47344 83.647446 -116.34651 -11.788274 379.07712 -221.47344 0 1111000 -221.47678 -221.47678 -20.488404 -16.212573 -30.618701 -14.633938 -221.47678 0 1111100 -221.47706 -221.47706 -0.10141041 -0.65066375 0.42190494 -0.075472408 -221.47706 0 1111200 -221.47706 -221.47706 0.010852979 -0.046990211 -0.094714598 0.17426375 -221.47706 0 1111300 -221.47706 -221.47706 -0.033626946 -0.036444041 -0.04928655 -0.015150249 -221.47706 0 1111400 -221.47706 -221.47706 0.028224459 0.029584121 -0.0018615122 0.056950769 -221.47706 0 1111500 -221.47706 -221.47706 0.0010970373 0.00096158899 0.0012270297 0.0011024932 -221.47706 0 1111535 -221.47706 -221.47706 9.1333283e-05 0.00020624359 -0.0001190595 0.00018681575 -221.47706 0 Loop time of 5.94712 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 = -221.473435153 -221.477063134 -221.477063134 Force two-norm initial, final = 0.898487 8.62878e-07 Force max component initial, final = 0.838166 4.5622e-07 Final line search alpha, max atom move = 1 4.5622e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.915 | 4.915 | 4.915 | 0.0 | 82.65 Neigh | 0.35506 | 0.35506 | 0.35506 | 0.0 | 5.97 Comm | 0.20545 | 0.20545 | 0.20545 | 0.0 | 3.45 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.02 Other | | 0.4702 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 90 Dangerous builds = 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 : 1111535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111535 -221.40261 -221.40261 67.089597 -100.65862 -8.6001029 310.52751 -221.40261 0 1111600 -221.405 -221.405 -2.3346774 -3.4461635 -1.1868525 -2.3710163 -221.405 0 1111700 -221.40506 -221.40506 -1.5099948 -1.5322793 -1.2711255 -1.7265796 -221.40506 0 1111800 -221.40506 -221.40506 -0.63462021 -0.76672318 -0.97482672 -0.16231074 -221.40506 0 1111900 -221.40506 -221.40506 -0.95217238 -0.654342 -1.2532416 -0.94893357 -221.40506 0 1112000 -221.40506 -221.40506 -0.038422202 -0.058749055 -0.04507239 -0.011445161 -221.40506 0 1112100 -221.40506 -221.40506 0.0047313335 0.0031897027 0.005438105 0.0055661929 -221.40506 0 1112200 -221.40506 -221.40506 -0.010797866 -0.016887614 -0.01677298 0.0012669946 -221.40506 0 1112283 -221.40506 -221.40506 1.9784017e-05 6.0148774e-06 4.6205802e-05 7.1313717e-06 -221.40506 0 Loop time of 7.83754 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.402607721 -221.405060496 -221.405060496 Force two-norm initial, final = 0.739736 1.09559e-06 Force max component initial, final = 0.686809 1.98392e-07 Final line search alpha, max atom move = 1 1.98392e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5152 | 6.5152 | 6.5152 | 0.0 | 83.13 Neigh | 0.37413 | 0.37413 | 0.37413 | 0.0 | 4.77 Comm | 0.23783 | 0.23783 | 0.23783 | 0.0 | 3.03 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0016494 | 0.0016494 | 0.0016494 | 0.0 | 0.02 Other | | 0.7085 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 101 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 : 1112283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112283 -221.34805 -221.34805 34.877707 -108.62921 -16.53821 229.80054 -221.34805 0 1112300 -221.34923 -221.34923 1.522698 54.258889 -19.859575 -29.83122 -221.34923 0 1112400 -221.3494 -221.3494 1.2877665 4.1737312 -4.5983585 4.2879268 -221.3494 0 1112500 -221.34941 -221.34941 0.51510554 0.48392377 1.2570456 -0.19565273 -221.34941 0 1112600 -221.34941 -221.34941 0.4648438 0.18423683 0.21321261 0.99708195 -221.34941 0 1112700 -221.34941 -221.34941 -0.10708689 0.2127455 -0.070415882 -0.46359028 -221.34941 0 1112800 -221.34941 -221.34941 -0.0043167193 -0.010542837 -0.00777956 0.0053722395 -221.34941 0 1112837 -221.34941 -221.34941 0.0042401094 0.0054187325 0.0049282261 0.0023733696 -221.34941 0 Loop time of 5.98428 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 = -221.348048854 -221.349413016 -221.349413016 Force two-norm initial, final = 0.576046 3.05844e-05 Force max component initial, final = 0.508376 1.19907e-05 Final line search alpha, max atom move = 1 1.19907e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9337 | 4.9337 | 4.9337 | 0.0 | 82.44 Neigh | 0.37459 | 0.37459 | 0.37459 | 0.0 | 6.26 Comm | 0.23113 | 0.23113 | 0.23113 | 0.0 | 3.86 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.02 Other | | 0.4435 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 1112837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112837 -221.30985 -221.30985 43.496534 -50.574659 -0.69633758 181.7606 -221.30985 0 1112900 -221.31061 -221.31061 0.89330714 5.0451449 5.5608564 -7.9260799 -221.31061 0 1113000 -221.31063 -221.31063 1.7922931 -1.0499597 2.4498397 3.9769993 -221.31063 0 1113100 -221.31063 -221.31063 0.062069762 0.023913825 0.021029769 0.14126569 -221.31063 0 1113200 -221.31063 -221.31063 -0.00021418954 -0.00036413954 -0.0013196711 0.001041242 -221.31063 0 1113300 -221.31063 -221.31063 1.0364298e-07 -3.01033e-06 -1.580677e-06 4.901936e-06 -221.31063 0 1113400 -221.31063 -221.31063 1.5297423e-08 -1.6477684e-07 1.5983526e-07 5.083385e-08 -221.31063 0 1113500 -221.31063 -221.31063 -7.6975814e-09 1.2675218e-08 -1.8794955e-08 -1.6973007e-08 -221.31063 0 1113533 -221.31063 -221.31063 3.4718007e-09 -4.5061363e-09 2.6671212e-09 1.2254417e-08 -221.31063 0 Loop time of 7.23736 on 1 procs for 696 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.30984821 -221.310632001 -221.310632001 Force two-norm initial, final = 0.4266 2.9549e-11 Force max component initial, final = 0.402155 2.71129e-11 Final line search alpha, max atom move = 1 2.71129e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2611 | 6.2611 | 6.2611 | 0.0 | 86.51 Neigh | 0.26206 | 0.26206 | 0.26206 | 0.0 | 3.62 Comm | 0.25573 | 0.25573 | 0.25573 | 0.0 | 3.53 Output | 0.020543 | 0.020543 | 0.020543 | 0.0 | 0.28 Modify | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 0.02 Other | | 0.4365 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 1113533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113533 -221.28806 -221.28806 38.784716 -12.602497 2.9518581 126.00479 -221.28806 0 1113600 -221.28837 -221.28837 -5.6172438 -8.7555811 -0.59179405 -7.5043564 -221.28837 0 1113700 -221.28837 -221.28837 -0.12881251 0.046194522 -0.13845958 -0.29417247 -221.28837 0 1113800 -221.28837 -221.28837 0.050839485 0.0059051285 0.056791822 0.089821505 -221.28837 0 1113900 -221.28837 -221.28837 0.00041341069 -0.00053100975 0.0017515067 1.9735167e-05 -221.28837 0 1114000 -221.28837 -221.28837 -9.8948941e-07 -0.0002710816 0.00028470919 -1.6596063e-05 -221.28837 0 1114100 -221.28837 -221.28837 -1.3124292e-07 -3.2388416e-07 -3.2422924e-07 2.5438465e-07 -221.28837 0 1114200 -221.28837 -221.28837 -7.2405776e-09 -2.0296866e-09 -1.0068741e-08 -9.6233053e-09 -221.28837 0 1114300 -221.28837 -221.28837 -1.6332653e-09 2.5099011e-09 -5.4924875e-09 -1.9172094e-09 -221.28837 0 1114304 -221.28837 -221.28837 -6.7506048e-09 -1.0907998e-08 -1.8268473e-09 -7.5169696e-09 -221.28837 0 Loop time of 7.87872 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.288056636 -221.288373619 -221.288373619 Force two-norm initial, final = 0.285175 3.01256e-11 Force max component initial, final = 0.278833 2.41412e-11 Final line search alpha, max atom move = 1 2.41412e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7518 | 6.7518 | 6.7518 | 0.0 | 85.70 Neigh | 0.22818 | 0.22818 | 0.22818 | 0.0 | 2.90 Comm | 0.20773 | 0.20773 | 0.20773 | 0.0 | 2.64 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0016375 | 0.0016375 | 0.0016375 | 0.0 | 0.02 Other | | 0.6891 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1114304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114304 -221.28335 -221.28335 5.685518 -5.7533516 0.46204617 22.347859 -221.28335 0 1114400 -221.28337 -221.28337 0.6898968 0.36521471 1.2529591 0.45151656 -221.28337 0 1114500 -221.28337 -221.28337 -0.051107515 0.18549852 -0.36490316 0.026082093 -221.28337 0 1114600 -221.28337 -221.28337 0.0025122246 -0.029783206 -0.007286456 0.044606336 -221.28337 0 1114700 -221.28337 -221.28337 -0.00022240338 -0.0006942598 0.00030944056 -0.00028239089 -221.28337 0 1114800 -221.28337 -221.28337 -1.7142276e-07 -1.2289254e-05 1.055459e-05 1.2203959e-06 -221.28337 0 1114900 -221.28337 -221.28337 3.3250159e-08 4.3149166e-08 1.6631411e-08 3.9969901e-08 -221.28337 0 1115000 -221.28337 -221.28337 -1.1368884e-08 -4.8719604e-09 -2.7059229e-08 -2.1754614e-09 -221.28337 0 1115100 -221.28337 -221.28337 -7.5148797e-09 -3.7122516e-09 -1.2254818e-08 -6.5775695e-09 -221.28337 0 1115133 -221.28337 -221.28337 4.6753014e-09 1.0011134e-09 3.8820467e-09 9.142744e-09 -221.28337 0 Loop time of 8.23452 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.283350284 -221.283374488 -221.283374488 Force two-norm initial, final = 0.0532474 2.29527e-11 Force max component initial, final = 0.049459 2.02341e-11 Final line search alpha, max atom move = 1 2.02341e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2843 | 7.2843 | 7.2843 | 0.0 | 88.46 Neigh | 0.084784 | 0.084784 | 0.084784 | 0.0 | 1.03 Comm | 0.21557 | 0.21557 | 0.21557 | 0.0 | 2.62 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.0017126 | 0.0017126 | 0.0017126 | 0.0 | 0.02 Other | | 0.6478 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 1115133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115133 -221.29552 -221.29552 0.33054612 31.595331 3.558504 -34.162197 -221.29552 0 1115200 -221.29564 -221.29564 -0.23030226 0.58482003 0.45746734 -1.7331941 -221.29564 0 1115300 -221.29565 -221.29565 -0.82947346 -0.21938059 1.1057284 -3.3747682 -221.29565 0 1115400 -221.29565 -221.29565 -1.0498588 -1.332231 -1.5779674 -0.2393779 -221.29565 0 1115500 -221.29565 -221.29565 0.2163579 0.25655392 0.21224821 0.18027159 -221.29565 0 1115600 -221.29565 -221.29565 0.0064345685 -0.080305108 0.078744866 0.020863947 -221.29565 0 1115700 -221.29565 -221.29565 0.00014453557 0.00085556825 -0.00074218502 0.00032022349 -221.29565 0 1115800 -221.29565 -221.29565 1.1930043e-05 1.6028064e-05 1.3663636e-05 6.09843e-06 -221.29565 0 1115900 -221.29565 -221.29565 -2.708935e-09 -2.3241578e-08 2.2456532e-09 1.286912e-08 -221.29565 0 1116000 -221.29565 -221.29565 -2.4780949e-08 -4.1718492e-08 -1.064985e-08 -2.1974507e-08 -221.29565 0 1116100 -221.29565 -221.29565 2.9424765e-09 -2.9835224e-09 9.2442144e-09 2.5667374e-09 -221.29565 0 1116117 -221.29565 -221.29565 1.0733843e-09 4.2016007e-10 1.6880947e-09 1.1118981e-09 -221.29565 0 Loop time of 9.89413 on 1 procs for 984 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.295521862 -221.295651709 -221.295651709 Force two-norm initial, final = 0.107087 5.34097e-12 Force max component initial, final = 0.0756072 3.73596e-12 Final line search alpha, max atom move = 1 3.73596e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8343 | 8.8343 | 8.8343 | 0.0 | 89.29 Neigh | 0.21705 | 0.21705 | 0.21705 | 0.0 | 2.19 Comm | 0.20634 | 0.20634 | 0.20634 | 0.0 | 2.09 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.0021579 | 0.0021579 | 0.0021579 | 0.0 | 0.02 Other | | 0.6339 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 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 : 1116117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116117 -221.32521 -221.32521 -19.08822 54.303954 1.7703494 -113.33896 -221.32521 0 1116200 -221.32559 -221.32559 -0.3634405 -0.72382407 -0.28332755 -0.08316989 -221.32559 0 1116300 -221.32559 -221.32559 -0.15344944 -0.14791191 -0.16675674 -0.14567967 -221.32559 0 1116400 -221.32559 -221.32559 0.0096287669 0.0304883 -0.015422786 0.013820787 -221.32559 0 1116500 -221.32559 -221.32559 -0.0055740788 -0.0262553 -0.012086373 0.021619436 -221.32559 0 1116600 -221.32559 -221.32559 0.020725675 0.028190167 0.018664204 0.015322654 -221.32559 0 1116700 -221.32559 -221.32559 -0.0028679399 -0.0021553485 0.0015451282 -0.0079935993 -221.32559 0 1116800 -221.32559 -221.32559 -0.0022746847 -0.0049462485 -0.0070455857 0.00516778 -221.32559 0 1116825 -221.32559 -221.32559 0.00017462657 0.0081730086 -0.0083907242 0.00074159532 -221.32559 0 Loop time of 7.1392 on 1 procs for 708 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.325212712 -221.325589116 -221.325589116 Force two-norm initial, final = 0.285078 2.91356e-05 Force max component initial, final = 0.250828 1.85685e-05 Final line search alpha, max atom move = 1 1.85685e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4317 | 6.4317 | 6.4317 | 0.0 | 90.09 Neigh | 0.11408 | 0.11408 | 0.11408 | 0.0 | 1.60 Comm | 0.19523 | 0.19523 | 0.19523 | 0.0 | 2.73 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.02 Other | | 0.3964 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 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 : 1116825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116825 -221.37206 -221.37206 -44.724142 77.126439 -2.808526 -208.49034 -221.37206 0 1116900 -221.37312 -221.37312 -1.8480935 -6.7527192 0.60848039 0.59995821 -221.37312 0 1117000 -221.37314 -221.37314 -0.037217742 -0.0030331442 -0.18074378 0.072123697 -221.37314 0 1117100 -221.37314 -221.37314 0.27150873 0.38264362 0.085880964 0.34600161 -221.37314 0 1117200 -221.37314 -221.37314 0.0088652522 -0.086889532 0.031215893 0.082269395 -221.37314 0 1117300 -221.37314 -221.37314 2.7772529e-05 -0.00054451857 0.0010741364 -0.00044630026 -221.37314 0 1117400 -221.37314 -221.37314 1.229013e-06 5.1630216e-05 -1.950643e-05 -2.8436746e-05 -221.37314 0 1117448 -221.37314 -221.37314 2.042356e-06 3.5113386e-06 1.197242e-06 1.4184874e-06 -221.37314 0 Loop time of 6.48394 on 1 procs for 623 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.372064413 -221.373138583 -221.373138583 Force two-norm initial, final = 0.50188 1.01952e-08 Force max component initial, final = 0.46137 7.76828e-09 Final line search alpha, max atom move = 1 7.76828e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.611 | 5.611 | 5.611 | 0.0 | 86.54 Neigh | 0.31432 | 0.31432 | 0.31432 | 0.0 | 4.85 Comm | 0.16244 | 0.16244 | 0.16244 | 0.0 | 2.51 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.02 Other | | 0.3946 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15541 ave 15541 max 15541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15541 Ave neighs/atom = 133.974 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 : 1117448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117448 -221.43535 -221.43535 -61.847752 85.537298 6.1780403 -277.25859 -221.43535 0 1117500 -221.43723 -221.43723 1.104313 0.76664134 1.5713489 0.97494878 -221.43723 0 1117600 -221.43729 -221.43729 0.25604861 -2.1622316 1.4399638 1.4904136 -221.43729 0 1117700 -221.43729 -221.43729 -0.3258263 -0.50565079 -1.0559362 0.58410811 -221.43729 0 1117800 -221.43729 -221.43729 0.0075067763 -0.037397804 -0.01191676 0.071834892 -221.43729 0 1117900 -221.43729 -221.43729 0.0015879273 0.0013161071 0.001872187 0.0015754878 -221.43729 0 1118000 -221.43729 -221.43729 -2.2173359e-06 6.7939701e-07 2.2221786e-06 -9.5535834e-06 -221.43729 0 1118100 -221.43729 -221.43729 1.3325495e-09 2.8043931e-09 1.0686415e-10 1.0863913e-09 -221.43729 0 1118150 -221.43729 -221.43729 -2.370094e-09 -1.5790277e-09 -2.4709176e-09 -3.0603367e-09 -221.43729 0 Loop time of 7.24357 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.435352439 -221.437293826 -221.437293826 Force two-norm initial, final = 0.655829 1.4281e-11 Force max component initial, final = 0.613449 6.77153e-12 Final line search alpha, max atom move = 1 6.77153e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.188 | 6.188 | 6.188 | 0.0 | 85.43 Neigh | 0.32154 | 0.32154 | 0.32154 | 0.0 | 4.44 Comm | 0.18966 | 0.18966 | 0.18966 | 0.0 | 2.62 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.0014484 | 0.0014484 | 0.0014484 | 0.0 | 0.02 Other | | 0.5427 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 1118150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118150 -221.51345 -221.51345 -83.360561 88.028557 4.0455501 -342.15579 -221.51345 0 1118200 -221.51628 -221.51628 4.1821948 7.5983285 -8.2025326 13.150788 -221.51628 0 1118300 -221.51647 -221.51647 -1.2425315 -1.0832152 -1.2327934 -1.4115859 -221.51647 0 1118400 -221.51647 -221.51647 -0.11587339 -0.11047812 0.078123736 -0.31526578 -221.51647 0 1118500 -221.51647 -221.51647 -0.041245838 0.0090363012 -0.010994263 -0.12177955 -221.51647 0 1118600 -221.51647 -221.51647 -0.013785887 -0.020482842 0.010864438 -0.031739256 -221.51647 0 1118700 -221.51647 -221.51647 -0.012840341 -0.015323571 0.0067336375 -0.029931091 -221.51647 0 1118754 -221.51647 -221.51647 -0.01960977 -0.041525484 -0.019209391 0.0019055651 -221.51647 0 Loop time of 6.35627 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.513451106 -221.516468855 -221.516468855 Force two-norm initial, final = 0.799022 0.000109526 Force max component initial, final = 0.756872 9.18203e-05 Final line search alpha, max atom move = 1 9.18203e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5354 | 5.5354 | 5.5354 | 0.0 | 87.09 Neigh | 0.38275 | 0.38275 | 0.38275 | 0.0 | 6.02 Comm | 0.064877 | 0.064877 | 0.064877 | 0.0 | 1.02 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0012314 | 0.0012314 | 0.0012314 | 0.0 | 0.02 Other | | 0.3718 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1118754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118754 -221.60518 -221.60518 -96.124252 99.623997 7.9169057 -395.91366 -221.60518 0 1118800 -221.60909 -221.60909 -2.22406 -0.43113284 -2.4397196 -3.8013275 -221.60909 0 1118900 -221.60932 -221.60932 0.48637307 -3.1783129 4.7718607 -0.13442867 -221.60932 0 1119000 -221.60932 -221.60932 -0.0070663189 0.020927961 -0.087152477 0.045025559 -221.60932 0 1119100 -221.60932 -221.60932 -0.23594558 -0.24922506 -0.24983327 -0.2087784 -221.60932 0 1119191 -221.60932 -221.60932 0.00045340311 0.00076035471 0.00061544544 -1.559082e-05 -221.60932 0 Loop time of 4.68361 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 = -221.605180376 -221.609320171 -221.609320171 Force two-norm initial, final = 0.923639 3.33536e-06 Force max component initial, final = 0.875539 1.68069e-06 Final line search alpha, max atom move = 1 1.68069e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7861 | 3.7861 | 3.7861 | 0.0 | 80.84 Neigh | 0.30812 | 0.30812 | 0.30812 | 0.0 | 6.58 Comm | 0.15963 | 0.15963 | 0.15963 | 0.0 | 3.41 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.02 Other | | 0.4287 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1119191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119191 -221.70911 -221.70911 -93.267736 134.20589 19.065788 -433.07489 -221.70911 0 1119200 -221.7127 -221.7127 -53.083511 -261.58115 53.418047 48.912568 -221.7127 0 1119300 -221.7142 -221.7142 1.1132853 3.7173471 0.44022273 -0.81771407 -221.7142 0 1119400 -221.71421 -221.71421 0.37346168 0.29893229 0.47770679 0.34374595 -221.71421 0 1119500 -221.71421 -221.71421 0.26016025 0.1644289 -0.4149077 1.0309596 -221.71421 0 1119600 -221.71421 -221.71421 -0.0094987958 -0.051062355 -0.03613799 0.058703957 -221.71421 0 1119700 -221.71421 -221.71421 -0.00096879074 -0.0014136029 -0.00070339253 -0.0007893768 -221.71421 0 1119768 -221.71421 -221.71421 -1.3011794e-06 -9.7449571e-06 2.8055928e-07 5.5608596e-06 -221.71421 0 Loop time of 6.03144 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.70911443 -221.714210561 -221.714210561 Force two-norm initial, final = 1.02594 1.67982e-07 Force max component initial, final = 0.957409 3.39479e-08 Final line search alpha, max atom move = 1 3.39479e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.166 | 5.166 | 5.166 | 0.0 | 85.65 Neigh | 0.29035 | 0.29035 | 0.29035 | 0.0 | 4.81 Comm | 0.13607 | 0.13607 | 0.13607 | 0.0 | 2.26 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.021587 | 0.021587 | 0.021587 | 0.0 | 0.36 Other | | 0.4172 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1119768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119768 -221.82228 -221.82228 -114.60817 103.22345 20.415226 -467.46318 -221.82228 0 1119800 -221.82786 -221.82786 -62.399617 -93.46392 -116.05504 22.320104 -221.82786 0 1119900 -221.82851 -221.82851 0.30883579 -2.2545929 6.0640775 -2.8829772 -221.82851 0 1120000 -221.82851 -221.82851 -0.018611085 0.19976086 -0.71502888 0.45943476 -221.82851 0 1120100 -221.82851 -221.82851 0.088847971 -0.23300982 0.078934018 0.42061972 -221.82851 0 1120200 -221.82851 -221.82851 -0.0025017357 0.016795904 -0.032012217 0.0077111063 -221.82851 0 1120300 -221.82851 -221.82851 -0.004138711 0.011843253 -0.028412661 0.004153275 -221.82851 0 1120400 -221.82851 -221.82851 -0.018016616 -0.00099410655 -0.03874465 -0.014311091 -221.82851 0 1120500 -221.82851 -221.82851 0.0010550368 0.0033184704 0.00011496764 -0.00026832762 -221.82851 0 1120600 -221.82851 -221.82851 0.00061984119 0.0010360194 0.0002299107 0.00059359352 -221.82851 0 1120608 -221.82851 -221.82851 2.2192734e-05 1.4104404e-05 1.019902e-05 4.2274778e-05 -221.82851 0 Loop time of 8.59371 on 1 procs for 840 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.822282627 -221.828509604 -221.828509604 Force two-norm initial, final = 1.08462 2.08299e-07 Force max component initial, final = 1.0331 9.34385e-08 Final line search alpha, max atom move = 1 9.34385e-08 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3841 | 7.3841 | 7.3841 | 0.0 | 85.92 Neigh | 0.27387 | 0.27387 | 0.27387 | 0.0 | 3.19 Comm | 0.23509 | 0.23509 | 0.23509 | 0.0 | 2.74 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 0.02 Other | | 0.6985 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120608 -221.94063 -221.94063 -117.26566 95.624356 30.920118 -478.34146 -221.94063 0 1120700 -221.9473 -221.9473 13.280385 38.86412 4.2460898 -3.2690545 -221.9473 0 1120800 -221.94745 -221.94745 -2.4298107 0.29072117 -2.5756558 -5.0044975 -221.94745 0 1120900 -221.94746 -221.94746 -1.5446976 -0.1859687 -7.5167916 3.0686676 -221.94746 0 1121000 -221.94746 -221.94746 -0.13973471 -0.23670706 -0.10636318 -0.076133892 -221.94746 0 1121100 -221.94746 -221.94746 -0.015958473 0.0089000191 -0.04720495 -0.0095704887 -221.94746 0 1121200 -221.94746 -221.94746 -0.0071745971 -0.0022771067 -0.013762989 -0.0054836951 -221.94746 0 1121300 -221.94746 -221.94746 -0.00027908845 -0.00014287066 -0.00032996062 -0.00036443408 -221.94746 0 1121400 -221.94746 -221.94746 -2.2410754e-08 3.472465e-07 1.5470396e-07 -5.6918272e-07 -221.94746 0 1121500 -221.94746 -221.94746 -1.0479651e-08 1.0617579e-08 -2.2111477e-08 -1.9945057e-08 -221.94746 0 1121548 -221.94746 -221.94746 1.5986348e-09 3.9887889e-09 -1.4389265e-09 2.246042e-09 -221.94746 0 Loop time of 9.98908 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.940627311 -221.947460136 -221.947460136 Force two-norm initial, final = 1.10685 1.09984e-11 Force max component initial, final = 1.05672 8.80627e-12 Final line search alpha, max atom move = 1 8.80627e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6798 | 8.6798 | 8.6798 | 0.0 | 86.89 Neigh | 0.57423 | 0.57423 | 0.57423 | 0.0 | 5.75 Comm | 0.11411 | 0.11411 | 0.11411 | 0.0 | 1.14 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0021458 | 0.0021458 | 0.0021458 | 0.0 | 0.02 Other | | 0.6184 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 1121548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121548 -222.05834 -222.05834 -114.32055 78.750383 44.524844 -466.23689 -222.05834 0 1121600 -222.06437 -222.06437 -23.032164 -13.867896 -25.823074 -29.405523 -222.06437 0 1121700 -222.06471 -222.06471 -2.1883405 -3.1493679 -4.0281582 0.61250467 -222.06471 0 1121800 -222.06472 -222.06472 0.21913543 1.7425089 -0.46321897 -0.62188366 -222.06472 0 1121900 -222.06472 -222.06472 -0.09664123 0.23228583 -0.52536495 0.0031554318 -222.06472 0 1122000 -222.06472 -222.06472 0.010602232 0.0064854024 0.0058121792 0.019509113 -222.06472 0 1122100 -222.06472 -222.06472 0.0037180336 0.014320917 -0.0034866799 0.00031986396 -222.06472 0 1122200 -222.06472 -222.06472 0.019568039 0.033258984 0.002627332 0.0228178 -222.06472 0 1122300 -222.06472 -222.06472 0.001045712 0.00060571717 0.00084737588 0.0016840428 -222.06472 0 1122400 -222.06472 -222.06472 1.4985924e-07 -3.1000547e-07 4.8038758e-07 2.7919561e-07 -222.06472 0 1122450 -222.06472 -222.06472 7.2607355e-09 7.9740806e-09 9.8208531e-09 3.9872729e-09 -222.06472 0 Loop time of 9.47475 on 1 procs for 902 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.058337044 -222.064724605 -222.064724605 Force two-norm initial, final = 1.076 4.54804e-11 Force max component initial, final = 1.02956 2.16798e-11 Final line search alpha, max atom move = 1 2.16798e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9476 | 7.9476 | 7.9476 | 0.0 | 83.88 Neigh | 0.40822 | 0.40822 | 0.40822 | 0.0 | 4.31 Comm | 0.39474 | 0.39474 | 0.39474 | 0.0 | 4.17 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0018425 | 0.0018425 | 0.0018425 | 0.0 | 0.02 Other | | 0.722 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 134 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 : 1122450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122450 -222.16746 -222.16746 -104.4432 51.857283 61.187476 -426.37437 -222.16746 0 1122500 -222.17237 -222.17237 -27.19568 -26.518876 -8.1362263 -46.931938 -222.17237 0 1122600 -222.17282 -222.17282 -20.969166 -26.474652 -16.971959 -19.460887 -222.17282 0 1122700 -222.17294 -222.17294 1.7041238 1.2521158 1.9264366 1.933819 -222.17294 0 1122800 -222.17295 -222.17295 -0.42975892 -0.87581339 -0.038539049 -0.37492432 -222.17295 0 1122900 -222.17295 -222.17295 -0.40019808 -0.28542921 -0.45626456 -0.45890046 -222.17295 0 1123000 -222.17295 -222.17295 0.045626781 0.091572675 0.27964217 -0.2343345 -222.17295 0 1123100 -222.17295 -222.17295 0.03546708 0.013834936 0.016845209 0.075721095 -222.17295 0 1123200 -222.17295 -222.17295 -0.24436884 -0.58813887 -0.22001381 0.075046154 -222.17295 0 1123300 -222.17295 -222.17295 0.0038721238 -0.009693113 0.0049842127 0.016325272 -222.17295 0 1123400 -222.17295 -222.17295 0.00011190561 -0.00014969805 0.00016819434 0.00031722055 -222.17295 0 1123500 -222.17295 -222.17295 -8.391925e-05 -0.0006850066 -0.00040815346 0.00084140231 -222.17295 0 1123600 -222.17295 -222.17295 -8.1957196e-08 -9.2637492e-08 -3.4320669e-08 -1.1891343e-07 -222.17295 0 1123665 -222.17295 -222.17295 9.0787127e-09 -1.5490087e-08 -2.6904936e-09 4.5416719e-08 -222.17295 0 Loop time of 13.4577 on 1 procs for 1215 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.167459665 -222.172947112 -222.172947112 Force two-norm initial, final = 0.983423 1.06751e-10 Force max component initial, final = 0.941212 1.00275e-10 Final line search alpha, max atom move = 1 1.00275e-10 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.846 | 10.846 | 10.846 | 0.0 | 80.59 Neigh | 1.3834 | 1.3834 | 1.3834 | 0.0 | 10.28 Comm | 0.39784 | 0.39784 | 0.39784 | 0.0 | 2.96 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.023049 | 0.023049 | 0.023049 | 0.0 | 0.17 Other | | 0.8074 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 348 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123665 -222.26104 -222.26104 -102.32118 -4.6304825 79.23105 -381.56412 -222.26104 0 1123700 -222.26498 -222.26498 44.207623 18.776691 62.105885 51.740292 -222.26498 0 1123800 -222.26528 -222.26528 2.6609465 4.4007184 0.34065101 3.24147 -222.26528 0 1123900 -222.26529 -222.26529 0.30787312 -0.10735275 0.64706213 0.38390998 -222.26529 0 1124000 -222.26529 -222.26529 -0.34520553 0.024247165 -1.0240857 -0.035778023 -222.26529 0 1124100 -222.26529 -222.26529 0.00093819766 -0.00011139801 0.0040192339 -0.0010932429 -222.26529 0 1124200 -222.26529 -222.26529 0.00014388459 0.00027291843 -0.00015538281 0.00031411814 -222.26529 0 1124300 -222.26529 -222.26529 -2.2513725e-05 -3.6715613e-05 -2.5835752e-05 -4.9898111e-06 -222.26529 0 1124400 -222.26529 -222.26529 4.0050375e-07 3.8369121e-06 4.2440878e-06 -6.8794887e-06 -222.26529 0 1124480 -222.26529 -222.26529 9.7468501e-10 5.9745426e-10 -2.3091593e-09 4.6357601e-09 -222.26529 0 Loop time of 8.46884 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.261042357 -222.265287282 -222.265287282 Force two-norm initial, final = 0.881663 1.79633e-11 Force max component initial, final = 0.842041 1.02319e-11 Final line search alpha, max atom move = 1 1.02319e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.271 | 7.271 | 7.271 | 0.0 | 85.86 Neigh | 0.44895 | 0.44895 | 0.44895 | 0.0 | 5.30 Comm | 0.21068 | 0.21068 | 0.21068 | 0.0 | 2.49 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0016363 | 0.0016363 | 0.0016363 | 0.0 | 0.02 Other | | 0.5363 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1124480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124480 -222.33342 -222.33342 -95.81452 -70.045368 95.923172 -313.32136 -222.33342 0 1124500 -222.33563 -222.33563 -53.150308 -38.456456 -86.843813 -34.150656 -222.33563 0 1124600 -222.33612 -222.33612 -0.84647053 -2.352436 -1.7512015 1.5642259 -222.33612 0 1124700 -222.33613 -222.33613 0.61181733 0.71582181 0.023585578 1.0960446 -222.33613 0 1124800 -222.33613 -222.33613 -0.39783423 -0.36125141 -0.26774339 -0.56450788 -222.33613 0 1124900 -222.33613 -222.33613 0.0009298556 -0.0095441474 0.014859107 -0.0025253927 -222.33613 0 1125000 -222.33613 -222.33613 -0.00012656112 -0.0060880643 0.0080293663 -0.0023209854 -222.33613 0 1125100 -222.33613 -222.33613 -8.195336e-05 -3.3423193e-05 -0.00013230602 -8.0130868e-05 -222.33613 0 1125200 -222.33613 -222.33613 9.7873186e-07 8.9042533e-07 1.068256e-06 9.7751422e-07 -222.33613 0 1125272 -222.33613 -222.33613 7.041622e-08 -6.8889224e-09 1.9841387e-07 1.9723714e-08 -222.33613 0 Loop time of 8.30296 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 = -222.333419756 -222.336129652 -222.336129652 Force two-norm initial, final = 0.754611 4.44384e-10 Force max component initial, final = 0.69125 4.37565e-10 Final line search alpha, max atom move = 1 4.37565e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4408 | 7.4408 | 7.4408 | 0.0 | 89.62 Neigh | 0.33988 | 0.33988 | 0.33988 | 0.0 | 4.09 Comm | 0.052269 | 0.052269 | 0.052269 | 0.0 | 0.63 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0016434 | 0.0016434 | 0.0016434 | 0.0 | 0.02 Other | | 0.4681 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 111 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 : 1125272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125272 -222.379 -222.379 -63.874401 -119.03358 116.42101 -189.01063 -222.379 0 1125300 -222.37995 -222.37995 11.350145 15.932948 -8.2350308 26.352518 -222.37995 0 1125400 -222.38007 -222.38007 1.2146143 -2.0808578 0.78087351 4.9438273 -222.38007 0 1125500 -222.38008 -222.38008 -1.5599991 -1.9024542 -1.7276205 -1.0499227 -222.38008 0 1125600 -222.38008 -222.38008 -0.12067326 -0.42399963 0.35824862 -0.29626877 -222.38008 0 1125700 -222.38008 -222.38008 -0.0099882729 -0.0069324465 -0.010696025 -0.012336347 -222.38008 0 1125800 -222.38008 -222.38008 -0.002656197 0.0014129711 -0.0035131663 -0.0058683958 -222.38008 0 1125900 -222.38008 -222.38008 -0.00012538669 -6.8568225e-05 -0.00022590857 -8.1683285e-05 -222.38008 0 1126000 -222.38008 -222.38008 2.3507189e-08 -5.557637e-06 4.9229412e-06 7.052173e-07 -222.38008 0 1126100 -222.38008 -222.38008 4.9644019e-10 3.9267073e-10 5.2786689e-10 5.6878296e-10 -222.38008 0 1126159 -222.38008 -222.38008 -8.4116501e-09 -1.1633234e-08 -7.1972943e-09 -6.4044224e-09 -222.38008 0 Loop time of 9.26243 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 = -222.378995143 -222.380078926 -222.380078926 Force two-norm initial, final = 0.563629 3.34669e-11 Force max component initial, final = 0.416893 2.5659e-11 Final line search alpha, max atom move = 1 2.5659e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.138 | 8.138 | 8.138 | 0.0 | 87.86 Neigh | 0.40238 | 0.40238 | 0.40238 | 0.0 | 4.34 Comm | 0.32435 | 0.32435 | 0.32435 | 0.0 | 3.50 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0018115 | 0.0018115 | 0.0018115 | 0.0 | 0.02 Other | | 0.3956 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1126159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126159 -222.39483 -222.39483 -22.396549 -146.10012 135.0377 -56.12723 -222.39483 0 1126200 -222.39502 -222.39502 0.75052844 0.30299892 -1.7707208 3.7193072 -222.39502 0 1126300 -222.39503 -222.39503 -1.5216807 -2.2762893 0.67039054 -2.9591433 -222.39503 0 1126400 -222.39503 -222.39503 -0.180645 -0.071240141 0.18254359 -0.65323844 -222.39503 0 1126500 -222.39503 -222.39503 0.16662565 0.040524121 0.25131179 0.20804105 -222.39503 0 1126600 -222.39503 -222.39503 0.00068576081 0.03646495 0.030902575 -0.065310242 -222.39503 0 1126700 -222.39503 -222.39503 0.0015181163 0.0024549082 0.0011755195 0.00092392117 -222.39503 0 1126800 -222.39503 -222.39503 -9.3733724e-05 -0.00048196543 0.00013897839 6.1785865e-05 -222.39503 0 1126900 -222.39503 -222.39503 -1.3137921e-06 -9.5137599e-07 -9.7043648e-07 -2.0195638e-06 -222.39503 0 1127000 -222.39503 -222.39503 3.1791367e-09 -2.3765192e-08 1.7562406e-09 3.1546362e-08 -222.39503 0 1127100 -222.39503 -222.39503 -3.0805036e-09 -1.8466372e-09 -5.9401301e-09 -1.4547436e-09 -222.39503 0 1127140 -222.39503 -222.39503 1.3352245e-09 2.5931804e-10 1.1578386e-09 2.588517e-09 -222.39503 0 Loop time of 10.0349 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 = -222.39482758 -222.395034306 -222.395034306 Force two-norm initial, final = 0.45722 6.84324e-12 Force max component initial, final = 0.322196 5.70851e-12 Final line search alpha, max atom move = 1 5.70851e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7919 | 8.7919 | 8.7919 | 0.0 | 87.61 Neigh | 0.19368 | 0.19368 | 0.19368 | 0.0 | 1.93 Comm | 0.26063 | 0.26063 | 0.26063 | 0.0 | 2.60 Output | 0.016649 | 0.016649 | 0.016649 | 0.0 | 0.17 Modify | 0.0019865 | 0.0019865 | 0.0019865 | 0.0 | 0.02 Other | | 0.7701 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 60 Dangerous builds = 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 : 1127140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127140 -222.38206 -222.38206 12.228554 -161.50116 146.22998 51.956841 -222.38206 0 1127200 -222.38226 -222.38226 -2.2267811 -1.8166142 0.68393997 -5.547669 -222.38226 0 1127300 -222.38226 -222.38226 -0.43027812 -1.4954184 0.12612338 0.078460694 -222.38226 0 1127400 -222.38227 -222.38227 0.021415542 0.18949105 -0.21709368 0.091849249 -222.38227 0 1127500 -222.38227 -222.38227 0.049029884 0.048941757 0.026873744 0.071274153 -222.38227 0 1127600 -222.38227 -222.38227 -0.0076165848 0.0063739172 0.00056729833 -0.02979097 -222.38227 0 1127700 -222.38227 -222.38227 -0.00091266554 -0.0056517465 -0.0013284221 0.004242172 -222.38227 0 1127800 -222.38227 -222.38227 0.00065678646 0.0020072976 0.0010678305 -0.0011047687 -222.38227 0 1127900 -222.38227 -222.38227 0.00012796404 0.0005661584 -0.0029249214 0.0027426551 -222.38227 0 1128000 -222.38227 -222.38227 1.2627544e-07 1.774834e-07 1.4069022e-07 6.0652711e-08 -222.38227 0 1128100 -222.38227 -222.38227 1.1246937e-08 1.2451704e-08 9.3260347e-09 1.1963073e-08 -222.38227 0 1128110 -222.38227 -222.38227 1.8348473e-08 -3.5455479e-09 2.8887262e-08 2.9703705e-08 -222.38227 0 Loop time of 9.80547 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.382056209 -222.382265549 -222.382265549 Force two-norm initial, final = 0.494928 9.22725e-11 Force max component initial, final = 0.35614 6.55012e-11 Final line search alpha, max atom move = 1 6.55012e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7497 | 8.7497 | 8.7497 | 0.0 | 89.23 Neigh | 0.26777 | 0.26777 | 0.26777 | 0.0 | 2.73 Comm | 0.23035 | 0.23035 | 0.23035 | 0.0 | 2.35 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.038582 | 0.038582 | 0.038582 | 0.0 | 0.39 Other | | 0.5187 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128110 -222.3474 -222.3474 41.143788 -175.02379 160.30981 138.14535 -222.3474 0 1128200 -222.3481 -222.3481 -2.4040004 -2.7648562 -0.31453196 -4.1326131 -222.3481 0 1128300 -222.34811 -222.34811 -0.19979488 0.34444331 0.24746358 -1.1912915 -222.34811 0 1128400 -222.34811 -222.34811 0.22093215 0.22216378 0.34828617 0.09234651 -222.34811 0 1128500 -222.34811 -222.34811 -0.074480852 -0.052057823 -0.12678463 -0.044600102 -222.34811 0 1128600 -222.34811 -222.34811 -0.0018652098 -0.009846904 -0.0071588618 0.011410136 -222.34811 0 1128700 -222.34811 -222.34811 0.00049818276 -0.00053385839 0.00079401318 0.0012343935 -222.34811 0 1128800 -222.34811 -222.34811 -3.6871922e-05 -3.8078986e-05 -1.9784157e-05 -5.2752623e-05 -222.34811 0 1128900 -222.34811 -222.34811 -8.7609958e-08 -3.3056169e-08 -1.8340344e-07 -4.637027e-08 -222.34811 0 1128949 -222.34811 -222.34811 6.1797992e-09 7.6641595e-09 5.7230176e-09 5.1522204e-09 -222.34811 0 Loop time of 8.47002 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 = -222.347403076 -222.348109372 -222.348109372 Force two-norm initial, final = 0.610216 3.46203e-11 Force max component initial, final = 0.385978 1.69092e-11 Final line search alpha, max atom move = 1 1.69092e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.48 | 7.48 | 7.48 | 0.0 | 88.31 Neigh | 0.20694 | 0.20694 | 0.20694 | 0.0 | 2.44 Comm | 0.1567 | 0.1567 | 0.1567 | 0.0 | 1.85 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.038351 | 0.038351 | 0.038351 | 0.0 | 0.45 Other | | 0.5878 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 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 : 1128949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128949 -222.29998 -222.29998 54.543253 -174.37961 130.44486 207.56451 -222.29998 0 1129000 -222.30114 -222.30114 -7.7328051 -16.475255 -7.383421 0.66026021 -222.30114 0 1129100 -222.30121 -222.30121 -1.4283106 -4.1115146 1.5532888 -1.726706 -222.30121 0 1129200 -222.30121 -222.30121 0.16692328 0.24100457 1.5094232 -1.2496579 -222.30121 0 1129300 -222.30121 -222.30121 -0.097011783 -0.046576184 -0.52892016 0.28446099 -222.30121 0 1129400 -222.30121 -222.30121 -0.011985975 -0.18910583 -0.3782151 0.531363 -222.30121 0 1129500 -222.30121 -222.30121 0.0064316599 0.014289748 0.0022100068 0.0027952243 -222.30121 0 1129600 -222.30121 -222.30121 -0.00012167153 -0.00018980393 0.00012719673 -0.00030240739 -222.30121 0 1129638 -222.30121 -222.30121 -0.00010076021 0.00011461056 -5.0782782e-05 -0.00036610839 -222.30121 0 Loop time of 7.19336 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.299978917 -222.301211936 -222.301211936 Force two-norm initial, final = 0.671495 1.01593e-06 Force max component initial, final = 0.457793 8.07388e-07 Final line search alpha, max atom move = 1 8.07388e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0867 | 6.0867 | 6.0867 | 0.0 | 84.62 Neigh | 0.4226 | 0.4226 | 0.4226 | 0.0 | 5.87 Comm | 0.23094 | 0.23094 | 0.23094 | 0.0 | 3.21 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.02 Other | | 0.4516 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1129638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129638 -222.24768 -222.24768 80.89911 -163.84101 152.63393 253.90441 -222.24768 0 1129700 -222.2493 -222.2493 -2.2705908 -5.4523626 -0.5059511 -0.85345859 -222.2493 0 1129800 -222.24935 -222.24935 0.26484013 -6.9036558 7.1817292 0.51644698 -222.24935 0 1129900 -222.24935 -222.24935 -0.11754501 0.053051493 -0.49871703 0.093030514 -222.24935 0 1130000 -222.24935 -222.24935 -0.0082651697 0.021273398 -0.0012587636 -0.044810144 -222.24935 0 1130100 -222.24935 -222.24935 0.010720151 0.020314055 0.012248374 -0.00040197556 -222.24935 0 1130200 -222.24935 -222.24935 -0.0099931809 -0.016264242 -0.011598319 -0.0021169813 -222.24935 0 1130258 -222.24935 -222.24935 -0.0016821362 -0.0037514636 -0.0020052531 0.00071030804 -222.24935 0 Loop time of 6.45811 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.247681732 -222.249346683 -222.249346683 Force two-norm initial, final = 0.756267 1.20164e-05 Force max component initial, final = 0.560073 8.27918e-06 Final line search alpha, max atom move = 1 8.27918e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6858 | 5.6858 | 5.6858 | 0.0 | 88.04 Neigh | 0.16996 | 0.16996 | 0.16996 | 0.0 | 2.63 Comm | 0.19861 | 0.19861 | 0.19861 | 0.0 | 3.08 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.017478 | 0.017478 | 0.017478 | 0.0 | 0.27 Other | | 0.3861 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 1130258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130258 -222.19712 -222.19712 66.292251 -155.63023 124.92745 229.57953 -222.19712 0 1130300 -222.1985 -222.1985 -1.1187304 -1.8844977 0.83775025 -2.3094436 -222.1985 0 1130400 -222.19857 -222.19857 0.95999697 -0.3616884 1.5838676 1.6578117 -222.19857 0 1130500 -222.19857 -222.19857 -0.0047418625 0.21953163 -0.086820022 -0.14693719 -222.19857 0 1130600 -222.19857 -222.19857 0.0091569594 -0.19247574 0.07100743 0.14893919 -222.19857 0 1130700 -222.19857 -222.19857 0.0033733908 0.002129062 0.004126468 0.0038646425 -222.19857 0 1130800 -222.19857 -222.19857 1.5783852e-05 -0.0011170251 0.00044474016 0.00071963651 -222.19857 0 1130900 -222.19857 -222.19857 -4.0411326e-05 -5.2373893e-05 -3.5378164e-05 -3.3481921e-05 -222.19857 0 1130907 -222.19857 -222.19857 4.6080948e-06 1.9538281e-06 8.5725946e-06 3.2978617e-06 -222.19857 0 Loop time of 6.65198 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.197124429 -222.198572247 -222.198572247 Force two-norm initial, final = 0.680867 2.43928e-08 Force max component initial, final = 0.506517 1.89135e-08 Final line search alpha, max atom move = 1 1.89135e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.736 | 5.736 | 5.736 | 0.0 | 86.23 Neigh | 0.25811 | 0.25811 | 0.25811 | 0.0 | 3.88 Comm | 0.21881 | 0.21881 | 0.21881 | 0.0 | 3.29 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.02 Other | | 0.4376 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 1130907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130907 -222.15203 -222.15203 47.414041 -129.59461 85.507943 186.32879 -222.15203 0 1131000 -222.15304 -222.15304 -0.047344148 0.22644901 -0.3403836 -0.028097855 -222.15304 0 1131100 -222.15304 -222.15304 0.037892114 0.16405386 0.048089441 -0.098466954 -222.15304 0 1131200 -222.15304 -222.15304 -0.36789361 -0.32433389 0.26930622 -1.0486532 -222.15304 0 1131300 -222.15304 -222.15304 -0.012715206 -0.011437009 -0.013296549 -0.013412059 -222.15304 0 1131400 -222.15304 -222.15304 -0.01438099 -0.0084172805 -0.021107228 -0.01361846 -222.15304 0 1131500 -222.15304 -222.15304 -6.612556e-05 5.7088839e-05 -0.0002235658 -3.1899718e-05 -222.15304 0 1131600 -222.15304 -222.15304 -4.9826676e-06 -1.3225076e-06 -2.6591461e-05 1.2965966e-05 -222.15304 0 1131700 -222.15304 -222.15304 -2.8587748e-08 -4.1815785e-08 -4.6944471e-08 2.9970115e-09 -222.15304 0 1131739 -222.15304 -222.15304 -2.2571167e-09 -1.861615e-09 9.089529e-10 -5.8186881e-09 -222.15304 0 Loop time of 8.38125 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.152028521 -222.153042975 -222.153042975 Force two-norm initial, final = 0.544286 1.68171e-11 Force max component initial, final = 0.411163 1.28388e-11 Final line search alpha, max atom move = 1 1.28388e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3678 | 7.3678 | 7.3678 | 0.0 | 87.91 Neigh | 0.14223 | 0.14223 | 0.14223 | 0.0 | 1.70 Comm | 0.17218 | 0.17218 | 0.17218 | 0.0 | 2.05 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0016506 | 0.0016506 | 0.0016506 | 0.0 | 0.02 Other | | 0.6971 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 1131739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131739 -222.11593 -222.11593 38.265662 -97.604132 64.103207 148.29791 -222.11593 0 1131800 -222.1166 -222.1166 -1.0971956 -7.0380368 9.3683968 -5.6219468 -222.1166 0 1131900 -222.11662 -222.11662 0.02246397 -0.30854147 0.073049872 0.30288351 -222.11662 0 1132000 -222.11662 -222.11662 0.035832601 0.032468605 0.035101841 0.039927356 -222.11662 0 1132100 -222.11662 -222.11662 -0.00019242776 -0.012462726 0.011701294 0.00018414898 -222.11662 0 1132200 -222.11662 -222.11662 -1.1169281e-06 -1.0133951e-06 -5.5523486e-07 -1.7821542e-06 -222.11662 0 1132300 -222.11662 -222.11662 4.1428208e-08 -2.264445e-07 4.5933171e-07 -1.0860258e-07 -222.11662 0 1132390 -222.11662 -222.11662 -3.217048e-09 -2.381039e-09 -1.899076e-09 -5.3710288e-09 -222.11662 0 Loop time of 6.63726 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 = -222.115926851 -222.116624158 -222.116624158 Force two-norm initial, final = 0.423904 2.9027e-11 Force max component initial, final = 0.327283 1.1853e-11 Final line search alpha, max atom move = 1 1.1853e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6516 | 5.6516 | 5.6516 | 0.0 | 85.15 Neigh | 0.25847 | 0.25847 | 0.25847 | 0.0 | 3.89 Comm | 0.20674 | 0.20674 | 0.20674 | 0.0 | 3.11 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.02 Other | | 0.519 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1132390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132390 -222.09247 -222.09247 31.89314 -52.51442 48.0908 100.10304 -222.09247 0 1132400 -222.0927 -222.0927 -2.457973 -6.7645175 -17.03527 16.425869 -222.0927 0 1132500 -222.09276 -222.09276 0.30038482 0.085320875 0.37855009 0.43728351 -222.09276 0 1132600 -222.09276 -222.09276 0.24935001 0.21933626 0.84846177 -0.31974801 -222.09276 0 1132700 -222.09277 -222.09277 -0.021931341 -0.036680329 -0.014934688 -0.014179006 -222.09277 0 1132726 -222.09277 -222.09277 0.023590091 0.031017991 0.019638227 0.020114056 -222.09277 0 Loop time of 3.51156 on 1 procs for 336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.092470076 -222.092765072 -222.092765072 Force two-norm initial, final = 0.276406 9.46547e-05 Force max component initial, final = 0.22095 6.84747e-05 Final line search alpha, max atom move = 1 6.84747e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9347 | 2.9347 | 2.9347 | 0.0 | 83.57 Neigh | 0.18538 | 0.18538 | 0.18538 | 0.0 | 5.28 Comm | 0.088603 | 0.088603 | 0.088603 | 0.0 | 2.52 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.02 Other | | 0.3021 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1132726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132726 -222.08328 -222.08328 30.349785 -3.1081268 29.873625 64.283858 -222.08328 0 1132800 -222.08339 -222.08339 0.63121616 -5.0674082 6.4984276 0.46262907 -222.08339 0 1132900 -222.08339 -222.08339 0.22982122 -0.19702469 0.84042584 0.046062493 -222.08339 0 1133000 -222.08339 -222.08339 0.47083694 0.81760061 0.4111048 0.1838054 -222.08339 0 1133100 -222.08339 -222.08339 0.20066771 0.1422179 0.1931197 0.26666552 -222.08339 0 1133200 -222.08339 -222.08339 7.1069601e-05 0.0026033029 0.011383669 -0.013773763 -222.08339 0 1133300 -222.08339 -222.08339 0.0001290344 -0.00018223868 0.00079925011 -0.00022990823 -222.08339 0 1133400 -222.08339 -222.08339 -3.3848782e-06 0.00018621725 7.4079796e-05 -0.00027045168 -222.08339 0 1133500 -222.08339 -222.08339 -2.6465265e-09 2.5970415e-09 4.1808619e-09 -1.4717483e-08 -222.08339 0 1133542 -222.08339 -222.08339 1.0341203e-09 1.4595473e-09 9.5704851e-10 6.8576516e-10 -222.08339 0 Loop time of 8.13276 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 = -222.083276051 -222.08339154 -222.08339154 Force two-norm initial, final = 0.159415 5.53786e-12 Force max component initial, final = 0.141901 3.2221e-12 Final line search alpha, max atom move = 1 3.2221e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2555 | 7.2555 | 7.2555 | 0.0 | 89.21 Neigh | 0.067488 | 0.067488 | 0.067488 | 0.0 | 0.83 Comm | 0.14961 | 0.14961 | 0.14961 | 0.0 | 1.84 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.021996 | 0.021996 | 0.021996 | 0.0 | 0.27 Other | | 0.6379 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1133542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133542 -222.08756 -222.08756 -4.2701466 8.995128 -5.720438 -16.08513 -222.08756 0 1133600 -222.08758 -222.08758 -0.12047368 0.11878636 -0.15786237 -0.32234503 -222.08758 0 1133700 -222.08758 -222.08758 0.21566634 0.077174756 0.39236911 0.17745515 -222.08758 0 1133800 -222.08758 -222.08758 0.0082522557 0.01179594 0.0074974851 0.0054633418 -222.08758 0 1133900 -222.08758 -222.08758 0.0017105752 -0.00077679229 0.004208559 0.0016999588 -222.08758 0 1134000 -222.08758 -222.08758 5.390443e-06 5.4669099e-06 -7.7934062e-07 1.148376e-05 -222.08758 0 1134009 -222.08758 -222.08758 -1.1103733e-07 -6.5192928e-07 3.9621111e-07 -7.7393825e-08 -222.08758 0 Loop time of 4.61875 on 1 procs for 467 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.087562176 -222.087575755 -222.087575755 Force two-norm initial, final = 0.0440498 2.2839e-09 Force max component initial, final = 0.0355093 1.43915e-09 Final line search alpha, max atom move = 1 1.43915e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9863 | 3.9863 | 3.9863 | 0.0 | 86.31 Neigh | 0.059252 | 0.059252 | 0.059252 | 0.0 | 1.28 Comm | 0.17294 | 0.17294 | 0.17294 | 0.0 | 3.74 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.017258 | 0.017258 | 0.017258 | 0.0 | 0.37 Other | | 0.3828 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134009 -222.10525 -222.10525 -31.910257 23.601086 -42.659069 -76.672787 -222.10525 0 1134100 -222.10542 -222.10542 -1.1698229 -2.0767892 0.5172613 -1.9499409 -222.10542 0 1134200 -222.10542 -222.10542 -0.61599266 -0.042825381 -0.96688952 -0.83826309 -222.10542 0 1134300 -222.10542 -222.10542 0.0038552446 0.0058824479 0.0037645885 0.0019186972 -222.10542 0 1134400 -222.10542 -222.10542 3.9233298e-05 -6.0413672e-05 0.00025864332 -8.0529754e-05 -222.10542 0 1134486 -222.10542 -222.10542 -1.2564042e-06 -2.0877446e-06 -1.1641772e-06 -5.172908e-07 -222.10542 0 Loop time of 4.89561 on 1 procs for 477 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.105246636 -222.105419598 -222.105419598 Force two-norm initial, final = 0.20458 5.42519e-09 Force max component initial, final = 0.16926 4.60826e-09 Final line search alpha, max atom move = 1 4.60826e-09 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.171 | 4.171 | 4.171 | 0.0 | 85.20 Neigh | 0.16771 | 0.16771 | 0.16771 | 0.0 | 3.43 Comm | 0.1183 | 0.1183 | 0.1183 | 0.0 | 2.42 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.02 Other | | 0.4374 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 46 Dangerous builds = 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 : 1134486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134486 -222.13577 -222.13577 -31.207812 78.621232 -50.646872 -121.5978 -222.13577 0 1134500 -222.13613 -222.13613 -25.094987 -31.192148 -52.753895 8.6610815 -222.13613 0 1134600 -222.1362 -222.1362 -2.0133044 -0.87496436 -3.7225126 -1.4424362 -222.1362 0 1134700 -222.13621 -222.13621 -0.015445622 -0.14840172 -0.036469808 0.13853466 -222.13621 0 1134800 -222.13621 -222.13621 -0.1258697 -0.25478361 0.063016484 -0.18584196 -222.13621 0 1134900 -222.13621 -222.13621 0.00017498316 0.0017271832 -0.002164075 0.00096184125 -222.13621 0 1135000 -222.13621 -222.13621 4.9554638e-06 1.8568435e-05 9.8203084e-06 -1.3522352e-05 -222.13621 0 1135100 -222.13621 -222.13621 1.2136312e-07 -7.5612623e-07 -1.4630684e-06 2.583284e-06 -222.13621 0 1135200 -222.13621 -222.13621 2.0371288e-08 2.1823765e-08 1.5335524e-08 2.3954575e-08 -222.13621 0 1135300 -222.13621 -222.13621 3.717951e-09 5.2633696e-09 1.6867904e-09 4.2036931e-09 -222.13621 0 1135323 -222.13621 -222.13621 -1.5989245e-11 5.6011466e-10 -2.1733323e-10 -3.9074916e-10 -222.13621 0 Loop time of 8.45944 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.135768389 -222.136207805 -222.136207805 Force two-norm initial, final = 0.34457 2.39115e-12 Force max component initial, final = 0.268412 1.23614e-12 Final line search alpha, max atom move = 1 1.23614e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.32 | 7.32 | 7.32 | 0.0 | 86.53 Neigh | 0.21377 | 0.21377 | 0.21377 | 0.0 | 2.53 Comm | 0.16912 | 0.16912 | 0.16912 | 0.0 | 2.00 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.02208 | 0.02208 | 0.02208 | 0.0 | 0.26 Other | | 0.7342 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 54 Dangerous builds = 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 : 1135323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135323 -222.17655 -222.17655 -41.158131 110.47493 -71.156908 -162.79241 -222.17655 0 1135400 -222.17731 -222.17731 2.3443621 -5.8916384 5.8230342 7.1016904 -222.17731 0 1135500 -222.17734 -222.17734 -1.6914921 -4.85556 0.065799539 -0.2847159 -222.17734 0 1135600 -222.17735 -222.17735 0.33611619 0.33733694 0.7820024 -0.11099078 -222.17735 0 1135700 -222.17735 -222.17735 -0.22555099 0.45083351 -0.66658728 -0.46089921 -222.17735 0 1135800 -222.17735 -222.17735 -0.030040948 0.08921812 -0.024322592 -0.15501837 -222.17735 0 1135900 -222.17735 -222.17735 -0.00056889489 -0.00011020299 -0.0012671511 -0.00032933056 -222.17735 0 1135994 -222.17735 -222.17735 -6.3509483e-05 -0.00012870704 3.2724388e-05 -9.45458e-05 -222.17735 0 Loop time of 7.26376 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.176546472 -222.177347494 -222.177347494 Force two-norm initial, final = 0.46966 7.90961e-07 Force max component initial, final = 0.359313 2.84001e-07 Final line search alpha, max atom move = 1 2.84001e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9458 | 5.9458 | 5.9458 | 0.0 | 81.86 Neigh | 0.67321 | 0.67321 | 0.67321 | 0.0 | 9.27 Comm | 0.12771 | 0.12771 | 0.12771 | 0.0 | 1.76 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0014408 | 0.0014408 | 0.0014408 | 0.0 | 0.02 Other | | 0.5153 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 162 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 : 1135994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135994 -222.22457 -222.22457 -47.741998 138.10264 -90.249816 -191.07882 -222.22457 0 1136000 -222.22534 -222.22534 -33.548306 -45.713635 -18.527689 -36.403595 -222.22534 0 1136100 -222.22569 -222.22569 -1.0525178 -3.5230632 1.0242087 -0.65869894 -222.22569 0 1136200 -222.2257 -222.2257 0.30969009 0.47306014 0.43426705 0.021743065 -222.2257 0 1136300 -222.2257 -222.2257 0.029640491 -0.16450982 -0.17858699 0.43201828 -222.2257 0 1136400 -222.2257 -222.2257 0.08171043 0.12703244 0.068763003 0.049335846 -222.2257 0 1136500 -222.2257 -222.2257 0.0053753674 0.0064774113 -0.023577413 0.033226104 -222.2257 0 1136600 -222.2257 -222.2257 0.0020152506 0.0032726047 0.00059419008 0.0021789571 -222.2257 0 1136700 -222.2257 -222.2257 0.0052831976 0.0050243124 0.005530605 0.0052946755 -222.2257 0 1136761 -222.2257 -222.2257 -1.2326628e-05 -1.56562e-05 -2.2558677e-05 1.2349932e-06 -222.2257 0 Loop time of 7.86869 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 = -222.224572948 -222.225703025 -222.225703025 Force two-norm initial, final = 0.566258 1.26992e-07 Force max component initial, final = 0.421698 4.97856e-08 Final line search alpha, max atom move = 1 4.97856e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7965 | 6.7965 | 6.7965 | 0.0 | 86.37 Neigh | 0.35191 | 0.35191 | 0.35191 | 0.0 | 4.47 Comm | 0.2248 | 0.2248 | 0.2248 | 0.0 | 2.86 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.021894 | 0.021894 | 0.021894 | 0.0 | 0.28 Other | | 0.4733 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136761 -222.27596 -222.27596 -36.615817 179.53503 -107.10016 -182.28232 -222.27596 0 1136800 -222.27708 -222.27708 23.783698 47.631745 18.424477 5.2948713 -222.27708 0 1136900 -222.27715 -222.27715 0.23239864 0.22908415 0.2316795 0.23643225 -222.27715 0 1137000 -222.27715 -222.27715 0.1213059 0.44010811 0.045391694 -0.12158212 -222.27715 0 1137100 -222.27715 -222.27715 -0.12338956 0.059791043 -0.15525039 -0.27470935 -222.27715 0 1137200 -222.27716 -222.27716 0.049104933 0.061775984 0.021063441 0.064475376 -222.27716 0 1137300 -222.27716 -222.27716 -0.020240447 -0.021689119 -0.0015739097 -0.037458312 -222.27716 0 1137391 -222.27716 -222.27716 0.0025769815 0.0029365546 0.002210628 0.0025837619 -222.27716 0 Loop time of 6.53485 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 = -222.275959442 -222.277155143 -222.277155143 Force two-norm initial, final = 0.621042 1.36291e-05 Force max component initial, final = 0.402233 6.47738e-06 Final line search alpha, max atom move = 1 6.47738e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.519 | 5.519 | 5.519 | 0.0 | 84.45 Neigh | 0.2496 | 0.2496 | 0.2496 | 0.0 | 3.82 Comm | 0.24783 | 0.24783 | 0.24783 | 0.0 | 3.79 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.02 Other | | 0.5169 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1137391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137391 -222.3252 -222.3252 -40.886497 190.18735 -122.15306 -190.69378 -222.3252 0 1137400 -222.32605 -222.32605 27.502385 -8.9132662 31.343853 60.076568 -222.32605 0 1137500 -222.32641 -222.32641 1.5686959 2.0650144 1.8537132 0.78736015 -222.32641 0 1137600 -222.32642 -222.32642 0.066194924 0.19868943 -0.042924792 0.042820134 -222.32642 0 1137700 -222.32642 -222.32642 0.0020038165 0.0063744914 0.0046771067 -0.0050401485 -222.32642 0 1137800 -222.32642 -222.32642 -0.00029547413 -0.00057115542 0.00016449373 -0.0004797607 -222.32642 0 1137900 -222.32642 -222.32642 -7.617876e-07 -5.1837917e-07 -1.098467e-06 -6.6851663e-07 -222.32642 0 1138000 -222.32642 -222.32642 -3.4198405e-08 3.7445767e-08 1.8714422e-07 -3.271852e-07 -222.32642 0 1138051 -222.32642 -222.32642 2.5038293e-10 4.7410787e-09 3.8645166e-09 -7.8544466e-09 -222.32642 0 Loop time of 6.76185 on 1 procs for 660 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.325198662 -222.326418538 -222.326418538 Force two-norm initial, final = 0.66041 2.43663e-11 Force max component initial, final = 0.420751 1.73323e-11 Final line search alpha, max atom move = 1 1.73323e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9242 | 5.9242 | 5.9242 | 0.0 | 87.61 Neigh | 0.237 | 0.237 | 0.237 | 0.0 | 3.50 Comm | 0.11856 | 0.11856 | 0.11856 | 0.0 | 1.75 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.017669 | 0.017669 | 0.017669 | 0.0 | 0.26 Other | | 0.4642 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1138051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138051 -222.36663 -222.36663 -60.504936 155.20884 -154.66967 -182.05398 -222.36663 0 1138100 -222.36761 -222.36761 3.1909603 7.4709194 -7.0250159 9.1269774 -222.36761 0 1138200 -222.36765 -222.36765 0.052085521 -0.1986879 0.63760095 -0.28265649 -222.36765 0 1138300 -222.36765 -222.36765 -0.026113178 0.054274469 0.9179127 -1.0505267 -222.36765 0 1138400 -222.36765 -222.36765 -0.069786338 0.13335909 -0.25151343 -0.091204668 -222.36765 0 1138500 -222.36765 -222.36765 0.0045985085 -0.0099464245 -0.0050131972 0.028755147 -222.36765 0 1138600 -222.36765 -222.36765 0.018790033 0.028062723 0.016133605 0.012173772 -222.36765 0 1138622 -222.36765 -222.36765 -0.0046798765 0.0027772739 -0.02758569 0.010768786 -222.36765 0 Loop time of 5.93505 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.366629837 -222.367654191 -222.367654191 Force two-norm initial, final = 0.634812 6.64243e-05 Force max component initial, final = 0.401644 6.08652e-05 Final line search alpha, max atom move = 1 6.08652e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1232 | 5.1232 | 5.1232 | 0.0 | 86.32 Neigh | 0.25396 | 0.25396 | 0.25396 | 0.0 | 4.28 Comm | 0.1238 | 0.1238 | 0.1238 | 0.0 | 2.09 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.02 Other | | 0.4326 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1138622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138622 -222.39156 -222.39156 -37.10046 162.66058 -174.53182 -99.430144 -222.39156 0 1138700 -222.39198 -222.39198 -1.7102064 -1.9914264 -7.0687827 3.92959 -222.39198 0 1138800 -222.39199 -222.39199 0.26914272 -0.34083505 0.28040953 0.86785367 -222.39199 0 1138900 -222.39199 -222.39199 0.24745795 0.42233517 0.60709394 -0.28705526 -222.39199 0 1139000 -222.392 -222.392 -0.90040278 -0.26735404 -0.93664375 -1.4972105 -222.392 0 1139100 -222.392 -222.392 0.022147285 0.026828126 0.059155791 -0.019542063 -222.392 0 1139200 -222.392 -222.392 -0.032809411 -0.088201763 -0.04410647 0.033879999 -222.392 0 1139300 -222.392 -222.392 0.001620154 0.0015848861 0.0017186914 0.0015568845 -222.392 0 1139400 -222.392 -222.392 2.3674618e-06 3.2276491e-06 1.3648404e-06 2.5098959e-06 -222.392 0 1139455 -222.392 -222.392 9.1504343e-08 -1.6653098e-06 1.774455e-06 1.6536781e-07 -222.392 0 Loop time of 8.54677 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.391558146 -222.391996113 -222.391996113 Force two-norm initial, final = 0.572766 5.39173e-09 Force max component initial, final = 0.384991 3.915e-09 Final line search alpha, max atom move = 1 3.915e-09 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5201 | 7.5201 | 7.5201 | 0.0 | 87.99 Neigh | 0.34045 | 0.34045 | 0.34045 | 0.0 | 3.98 Comm | 0.15816 | 0.15816 | 0.15816 | 0.0 | 1.85 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.022092 | 0.022092 | 0.022092 | 0.0 | 0.26 Other | | 0.5057 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139455 -222.39182 -222.39182 0.78366821 129.29141 -124.94188 -1.9985227 -222.39182 0 1139500 -222.39191 -222.39191 0.18682078 -0.018697853 -1.254806 1.8339662 -222.39191 0 1139600 -222.39191 -222.39191 0.30296301 0.33795148 0.28142183 0.28951573 -222.39191 0 1139700 -222.39191 -222.39191 -0.0005485666 -0.04445443 -0.010439811 0.053248542 -222.39191 0 1139800 -222.39191 -222.39191 -0.06907951 -0.20912078 -0.29765091 0.29953316 -222.39191 0 1139900 -222.39191 -222.39191 0.021147626 0.051243777 0.066123702 -0.053924602 -222.39191 0 1140000 -222.39191 -222.39191 -0.0044522542 0.051900787 -0.029112108 -0.036145441 -222.39191 0 1140100 -222.39191 -222.39191 -0.0017982687 -0.0067158928 -0.0021776293 0.0034987159 -222.39191 0 1140200 -222.39191 -222.39191 0.0040687629 0.0044227697 0.0032080662 0.0045754528 -222.39191 0 1140300 -222.39191 -222.39191 1.2315864e-06 -4.6358574e-06 -3.8873414e-05 4.7204031e-05 -222.39191 0 1140309 -222.39191 -222.39191 -4.980859e-07 1.8883902e-06 1.1676385e-05 -1.5059033e-05 -222.39191 0 Loop time of 8.43816 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.391822945 -222.391914094 -222.391914094 Force two-norm initial, final = 0.396911 5.82008e-08 Force max component initial, final = 0.285171 3.32151e-08 Final line search alpha, max atom move = 1 3.32151e-08 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6834 | 7.6834 | 7.6834 | 0.0 | 91.06 Neigh | 0.027998 | 0.027998 | 0.027998 | 0.0 | 0.33 Comm | 0.16319 | 0.16319 | 0.16319 | 0.0 | 1.93 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.022041 | 0.022041 | 0.022041 | 0.0 | 0.26 Other | | 0.5412 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140309 -222.3635 -222.3635 35.35287 109.87784 -114.72896 110.90973 -222.3635 0 1140400 -222.36399 -222.36399 3.292765 4.6910996 8.3347718 -3.1475764 -222.36399 0 1140500 -222.36399 -222.36399 -0.090080445 -0.68654873 0.11895784 0.29734955 -222.36399 0 1140600 -222.36399 -222.36399 0.0038249914 -0.18359766 0.086287961 0.10878467 -222.36399 0 1140700 -222.36399 -222.36399 -0.021904282 0.017734803 0.034685438 -0.11813309 -222.36399 0 1140800 -222.36399 -222.36399 0.05162187 0.029156131 -0.040321269 0.16603075 -222.36399 0 1140900 -222.36399 -222.36399 -0.0081424033 0.018626315 0.044268118 -0.087321643 -222.36399 0 1141000 -222.36399 -222.36399 -0.0027908715 -0.033192392 -0.047809892 0.072629669 -222.36399 0 1141100 -222.36399 -222.36399 0.0015306735 0.0022271001 0.0016755145 0.00068940589 -222.36399 0 1141200 -222.36399 -222.36399 1.4696217e-05 -0.00048665376 -1.1228536e-05 0.00054197094 -222.36399 0 1141300 -222.36399 -222.36399 -1.9777937e-06 -1.4679748e-06 -2.0479595e-06 -2.4174467e-06 -222.36399 0 1141400 -222.36399 -222.36399 8.8784775e-08 9.640863e-08 1.1075834e-07 5.9187356e-08 -222.36399 0 1141489 -222.36399 -222.36399 -1.7868737e-09 -1.8140598e-09 -1.6279663e-09 -1.918595e-09 -222.36399 0 Loop time of 11.7572 on 1 procs for 1180 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.363500868 -222.363991581 -222.363991581 Force two-norm initial, final = 0.431955 8.91837e-12 Force max component initial, final = 0.253052 4.23172e-12 Final line search alpha, max atom move = 1 4.23172e-12 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.42 | 10.42 | 10.42 | 0.0 | 88.63 Neigh | 0.16899 | 0.16899 | 0.16899 | 0.0 | 1.44 Comm | 0.30361 | 0.30361 | 0.30361 | 0.0 | 2.58 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0024507 | 0.0024507 | 0.0024507 | 0.0 | 0.02 Other | | 0.8618 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141489 -222.30664 -222.30664 42.890673 38.709668 -114.99496 204.95731 -222.30664 0 1141500 -222.30778 -222.30778 -0.39541452 -9.7749464 3.8072823 4.7814205 -222.30778 0 1141600 -222.30807 -222.30807 -0.085049705 0.73906196 0.54376668 -1.5379778 -222.30807 0 1141700 -222.30807 -222.30807 1.3397132 1.0769235 1.9751809 0.96703525 -222.30807 0 1141800 -222.30808 -222.30808 -0.52928499 -0.40605184 -0.34469233 -0.8371108 -222.30808 0 1141900 -222.30808 -222.30808 0.011055364 0.018916101 0.02005671 -0.0058067186 -222.30808 0 1142000 -222.30808 -222.30808 0.013693999 0.015535304 -0.026127957 0.051674649 -222.30808 0 1142100 -222.30808 -222.30808 0.0015731064 -0.010947863 -0.00091421624 0.016581398 -222.30808 0 1142200 -222.30808 -222.30808 0.0037087578 0.0040002129 0.0036171495 0.0035089109 -222.30808 0 1142300 -222.30808 -222.30808 -5.2545534e-05 -5.8657101e-05 -4.4386535e-05 -5.4592967e-05 -222.30808 0 1142400 -222.30808 -222.30808 4.0607421e-09 3.370743e-09 1.3236577e-09 7.4878257e-09 -222.30808 0 1142453 -222.30808 -222.30808 -1.1624489e-08 2.9698731e-08 -4.4871653e-08 -1.9700545e-08 -222.30808 0 Loop time of 9.795 on 1 procs for 964 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.306638442 -222.308079451 -222.308079451 Force two-norm initial, final = 0.539182 1.28273e-10 Force max component initial, final = 0.452125 9.90113e-11 Final line search alpha, max atom move = 1 9.90113e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6606 | 8.6606 | 8.6606 | 0.0 | 88.42 Neigh | 0.30883 | 0.30883 | 0.30883 | 0.0 | 3.15 Comm | 0.2402 | 0.2402 | 0.2402 | 0.0 | 2.45 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0019796 | 0.0019796 | 0.0019796 | 0.0 | 0.02 Other | | 0.5831 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 84 Dangerous builds = 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 : 1142453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142453 -222.22359 -222.22359 83.456743 7.8644433 -96.078742 338.58453 -222.22359 0 1142500 -222.22668 -222.22668 0.59759578 -1.641432 3.9767914 -0.54257199 -222.22668 0 1142600 -222.22688 -222.22688 -0.46997015 0.17051278 -1.1660029 -0.4144203 -222.22688 0 1142700 -222.22688 -222.22688 -0.26040195 -0.52750129 -0.17910056 -0.074603988 -222.22688 0 1142800 -222.22688 -222.22688 -0.072345482 -0.013723943 -0.042256176 -0.16105633 -222.22688 0 1142900 -222.22688 -222.22688 0.021099046 0.0067461542 0.028807753 0.02774323 -222.22688 0 1143000 -222.22688 -222.22688 3.1410568e-05 -0.00018669892 0.00027095497 9.9756449e-06 -222.22688 0 1143083 -222.22688 -222.22688 -9.8405557e-06 2.6449785e-05 -6.7921778e-06 -4.9179275e-05 -222.22688 0 Loop time of 6.58485 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 = -222.223588742 -222.22687871 -222.22687871 Force two-norm initial, final = 0.797665 1.24364e-07 Force max component initial, final = 0.746979 1.08481e-07 Final line search alpha, max atom move = 1 1.08481e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6652 | 5.6652 | 5.6652 | 0.0 | 86.03 Neigh | 0.37525 | 0.37525 | 0.37525 | 0.0 | 5.70 Comm | 0.11064 | 0.11064 | 0.11064 | 0.0 | 1.68 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.02 Other | | 0.4322 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143083 -222.12025 -222.12025 106.28491 -36.176584 -76.338427 431.36975 -222.12025 0 1143100 -222.12454 -222.12454 -61.12195 -35.201 -94.665171 -53.499678 -222.12454 0 1143200 -222.12533 -222.12533 0.58523507 -0.38297563 1.8396939 0.29898694 -222.12533 0 1143300 -222.12536 -222.12536 -0.10987931 -0.96213298 -0.050403958 0.68289901 -222.12536 0 1143400 -222.12536 -222.12536 -0.14666243 -0.049411494 0.12697739 -0.51755318 -222.12536 0 1143500 -222.12536 -222.12536 -0.014968926 -0.0083886387 0.0068633545 -0.043381494 -222.12536 0 1143600 -222.12536 -222.12536 -0.0058601599 0.015960085 0.011146946 -0.044687511 -222.12536 0 1143700 -222.12536 -222.12536 0.0096026354 -0.08383809 0.075674599 0.036971398 -222.12536 0 1143800 -222.12536 -222.12536 0.0046179219 0.0062234153 0.0031057337 0.0045246166 -222.12536 0 1143900 -222.12536 -222.12536 1.9567493e-05 1.6845079e-05 1.7957779e-05 2.3899622e-05 -222.12536 0 1144000 -222.12536 -222.12536 -1.4862709e-07 -1.876232e-07 -2.2064647e-07 -3.7611584e-08 -222.12536 0 1144100 -222.12536 -222.12536 -2.3691908e-09 -5.6469783e-09 1.5333708e-09 -2.993965e-09 -222.12536 0 1144103 -222.12536 -222.12536 1.5086342e-08 3.4096214e-08 1.7757301e-08 -6.5944873e-09 -222.12536 0 Loop time of 10.4806 on 1 procs for 1020 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.120252168 -222.125363097 -222.125363097 Force two-norm initial, final = 0.996518 8.64707e-11 Force max component initial, final = 0.95188 7.52691e-11 Final line search alpha, max atom move = 1 7.52691e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2455 | 9.2455 | 9.2455 | 0.0 | 88.21 Neigh | 0.4114 | 0.4114 | 0.4114 | 0.0 | 3.93 Comm | 0.32129 | 0.32129 | 0.32129 | 0.0 | 3.07 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.002105 | 0.002105 | 0.002105 | 0.0 | 0.02 Other | | 0.5 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1144103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144103 -222.00453 -222.00453 121.86485 -71.83212 -57.262299 494.68896 -222.00453 0 1144200 -222.01093 -222.01093 -4.8519006 -3.3251957 -16.478265 5.2477584 -222.01093 0 1144300 -222.011 -222.011 -0.24220875 -0.67793207 0.10649314 -0.15518732 -222.011 0 1144400 -222.011 -222.011 -0.037601749 -0.12916214 0.31379449 -0.29743759 -222.011 0 1144500 -222.011 -222.011 -0.55639838 0.60636892 -1.2435854 -1.0319786 -222.011 0 1144600 -222.011 -222.011 -0.12823081 -0.18891868 0.019987515 -0.21576127 -222.011 0 1144700 -222.011 -222.011 -0.039037109 0.0094983394 -0.080403306 -0.046206361 -222.011 0 1144784 -222.011 -222.011 -0.017428381 -0.026999073 0.0079723468 -0.033258418 -222.011 0 Loop time of 7.15839 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.004529223 -222.011001239 -222.011001239 Force two-norm initial, final = 1.1403 9.80126e-05 Force max component initial, final = 1.0919 7.33962e-05 Final line search alpha, max atom move = 1 7.33962e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1308 | 6.1308 | 6.1308 | 0.0 | 85.65 Neigh | 0.51533 | 0.51533 | 0.51533 | 0.0 | 7.20 Comm | 0.06844 | 0.06844 | 0.06844 | 0.0 | 0.96 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 0.02 Other | | 0.4422 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 115 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 : 1144784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144784 -221.88449 -221.88449 129.21805 -97.148764 -40.823367 525.6263 -221.88449 0 1144800 -221.89043 -221.89043 1.5717898 -13.199634 4.2186525 13.696351 -221.89043 0 1144900 -221.89154 -221.89154 1.2561568 1.4814085 0.99268801 1.2943738 -221.89154 0 1145000 -221.89156 -221.89156 -0.31995071 0.58764699 0.019132572 -1.5666317 -221.89156 0 1145100 -221.89156 -221.89156 -0.041321393 0.26406796 0.19651983 -0.58455197 -221.89156 0 1145200 -221.89157 -221.89157 -0.0324143 -0.1898107 -0.023047513 0.11561531 -221.89157 0 1145300 -221.89157 -221.89157 0.054185051 -0.050999247 0.067451849 0.14610255 -221.89157 0 1145400 -221.89157 -221.89157 0.010519391 0.010587763 0.0085693217 0.012401089 -221.89157 0 1145500 -221.89157 -221.89157 -0.00093272848 0.0047202513 -0.0069103326 -0.00060810421 -221.89157 0 1145573 -221.89157 -221.89157 -4.9499457e-09 -1.0119663e-07 1.3501727e-07 -4.8670483e-08 -221.89157 0 Loop time of 8.29292 on 1 procs for 789 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.884493092 -221.891565073 -221.891565073 Force two-norm initial, final = 1.21435 7.92478e-09 Force max component initial, final = 1.16057 2.00994e-09 Final line search alpha, max atom move = 1 2.00994e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.862 | 6.862 | 6.862 | 0.0 | 82.74 Neigh | 0.48405 | 0.48405 | 0.48405 | 0.0 | 5.84 Comm | 0.32568 | 0.32568 | 0.32568 | 0.0 | 3.93 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0015924 | 0.0015924 | 0.0015924 | 0.0 | 0.02 Other | | 0.6193 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1145573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145573 -221.76678 -221.76678 129.21218 -111.34771 -27.593351 526.5776 -221.76678 0 1145600 -221.77306 -221.77306 -4.7655582 -3.7739421 -2.3528789 -8.1698535 -221.77306 0 1145700 -221.77368 -221.77368 -4.1262801 -11.243233 -6.2517153 5.1161082 -221.77368 0 1145800 -221.77369 -221.77369 -0.50502898 0.093979843 -0.4396072 -1.1694596 -221.77369 0 1145900 -221.77369 -221.77369 0.4562036 0.66261185 -0.69005683 1.3960558 -221.77369 0 1146000 -221.77369 -221.77369 -0.012909021 -0.013708197 -0.015293421 -0.0097254446 -221.77369 0 1146084 -221.77369 -221.77369 0.01140341 -0.012875876 0.030622319 0.016463786 -221.77369 0 Loop time of 5.37929 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.76678209 -221.773687998 -221.773687998 Force two-norm initial, final = 1.22021 8.21424e-05 Force max component initial, final = 1.16309 6.76588e-05 Final line search alpha, max atom move = 1 6.76588e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5688 | 4.5688 | 4.5688 | 0.0 | 84.93 Neigh | 0.32724 | 0.32724 | 0.32724 | 0.0 | 6.08 Comm | 0.13811 | 0.13811 | 0.13811 | 0.0 | 2.57 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.00 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.02 Other | | 0.344 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 1146084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146084 -221.80141 -221.80141 -28.987058 -0.93432233 34.846193 -120.87305 -221.80141 0 1146100 -221.80174 -221.80174 14.058662 -5.2217828 27.667827 19.729943 -221.80174 0 1146200 -221.80179 -221.80179 -2.4454251 -4.1619179 -4.2810183 1.106661 -221.80179 0 1146300 -221.8018 -221.8018 -0.50067877 -0.10565073 -1.5394973 0.14311169 -221.8018 0 1146400 -221.8018 -221.8018 0.10294706 0.30769018 0.15629397 -0.15514298 -221.8018 0 1146500 -221.8018 -221.8018 -0.016573678 0.030303436 0.095555079 -0.17557955 -221.8018 0 1146600 -221.8018 -221.8018 -0.0032736653 -0.0066373437 -0.0043710368 0.0011873846 -221.8018 0 1146700 -221.8018 -221.8018 -0.008866126 -0.012859191 0.0014448506 -0.015184038 -221.8018 0 1146800 -221.8018 -221.8018 0.00055189239 0.00052774616 -0.00012072515 0.0012486562 -221.8018 0 1146900 -221.8018 -221.8018 -2.1882295e-09 -1.0675334e-08 -5.9194076e-09 1.0030053e-08 -221.8018 0 1147000 -221.8018 -221.8018 -4.1042495e-09 -2.9196951e-09 -5.7145461e-09 -3.6785073e-09 -221.8018 0 1147046 -221.8018 -221.8018 2.7580228e-09 1.6299593e-09 2.5344127e-09 4.1096964e-09 -221.8018 0 Loop time of 9.68466 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.801407645 -221.801797507 -221.801797507 Force two-norm initial, final = 0.284578 1.71598e-11 Force max component initial, final = 0.26708 9.08105e-12 Final line search alpha, max atom move = 1 9.08105e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4579 | 8.4579 | 8.4579 | 0.0 | 87.33 Neigh | 0.24484 | 0.24484 | 0.24484 | 0.0 | 2.53 Comm | 0.13748 | 0.13748 | 0.13748 | 0.0 | 1.42 Output | 0.016587 | 0.016587 | 0.016587 | 0.0 | 0.17 Modify | 0.0019698 | 0.0019698 | 0.0019698 | 0.0 | 0.02 Other | | 0.8259 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1147046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147046 -221.68755 -221.68755 105.65482 -148.92923 -17.575289 483.46896 -221.68755 0 1147100 -221.69305 -221.69305 -2.0968598 -15.776072 0.84215287 8.6433396 -221.69305 0 1147200 -221.6933 -221.6933 0.82523025 -1.3805225 2.624116 1.2320972 -221.6933 0 1147300 -221.6933 -221.6933 -0.20937462 -0.18000547 -0.14601937 -0.30209901 -221.6933 0 1147400 -221.6933 -221.6933 -0.43493456 -0.34757966 -0.42909612 -0.52812789 -221.6933 0 1147500 -221.6933 -221.6933 -0.019410349 -0.0054274408 -0.07626749 0.023463885 -221.6933 0 1147600 -221.6933 -221.6933 0.00031634457 -0.0033781271 0.010105668 -0.0057785071 -221.6933 0 1147662 -221.6933 -221.6933 8.1670314e-06 -0.00095196329 0.00035354451 0.00062291987 -221.6933 0 Loop time of 6.53352 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.687548773 -221.693300982 -221.693300982 Force two-norm initial, final = 1.14464 4.75834e-06 Force max component initial, final = 1.06817 2.10441e-06 Final line search alpha, max atom move = 1 2.10441e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.37 | 5.37 | 5.37 | 0.0 | 82.19 Neigh | 0.45823 | 0.45823 | 0.45823 | 0.0 | 7.01 Comm | 0.2082 | 0.2082 | 0.2082 | 0.0 | 3.19 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.042004 | 0.042004 | 0.042004 | 0.0 | 0.64 Other | | 0.4548 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1147662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147662 -221.59016 -221.59016 95.313797 -129.94 -11.540362 427.42175 -221.59016 0 1147700 -221.59473 -221.59473 -47.875235 -44.660433 -104.36489 5.3996129 -221.59473 0 1147800 -221.59497 -221.59497 0.58592499 0.63449016 0.2911195 0.83216532 -221.59497 0 1147900 -221.59498 -221.59498 -0.65385712 -0.79691604 0.022968407 -1.1876237 -221.59498 0 1148000 -221.59498 -221.59498 0.29405158 0.22660323 0.70248254 -0.046931047 -221.59498 0 1148100 -221.59498 -221.59498 0.016768063 -0.092364352 -0.037179868 0.17984841 -221.59498 0 1148200 -221.59498 -221.59498 -0.011842039 -0.079913406 0.027602392 0.016784896 -221.59498 0 1148300 -221.59498 -221.59498 -0.00082396195 -0.00099539853 -0.0018377826 0.00036129526 -221.59498 0 1148400 -221.59498 -221.59498 7.9915565e-06 0.00048299433 -0.00047334159 1.4321929e-05 -221.59498 0 1148500 -221.59498 -221.59498 2.346423e-09 -6.0067701e-09 7.8193492e-09 5.2266899e-09 -221.59498 0 1148600 -221.59498 -221.59498 8.695796e-09 2.3783886e-08 8.4074932e-10 1.4627525e-09 -221.59498 0 1148657 -221.59498 -221.59498 6.4262774e-09 6.5803884e-09 3.0599917e-09 9.638452e-09 -221.59498 0 Loop time of 10.1848 on 1 procs for 995 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.590164341 -221.594976833 -221.594976833 Force two-norm initial, final = 1.01215 2.74165e-11 Force max component initial, final = 0.944644 2.12999e-11 Final line search alpha, max atom move = 1 2.12999e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8737 | 8.8737 | 8.8737 | 0.0 | 87.13 Neigh | 0.243 | 0.243 | 0.243 | 0.0 | 2.39 Comm | 0.32737 | 0.32737 | 0.32737 | 0.0 | 3.21 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0021288 | 0.0021288 | 0.0021288 | 0.0 | 0.02 Other | | 0.7383 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148657 -221.50591 -221.50591 81.519538 -118.93002 -7.5934699 371.08211 -221.50591 0 1148700 -221.50926 -221.50926 -6.2233195 8.5132954 19.491511 -46.674765 -221.50926 0 1148800 -221.5094 -221.5094 0.30097095 -0.84472012 0.97410057 0.77353241 -221.5094 0 1148900 -221.5094 -221.5094 -0.059505042 0.48247241 -0.49425581 -0.16673173 -221.5094 0 1149000 -221.5094 -221.5094 0.1465604 0.97356277 -0.61454763 0.080666074 -221.5094 0 1149100 -221.5094 -221.5094 0.0042152445 -0.023810932 -0.0030512421 0.039507908 -221.5094 0 1149200 -221.5094 -221.5094 -0.00028637773 -3.4240996e-06 0.00081755722 -0.0016732663 -221.5094 0 1149300 -221.5094 -221.5094 4.5538825e-05 -0.00017904911 6.2434237e-06 0.00030942216 -221.5094 0 1149400 -221.5094 -221.5094 2.9181372e-06 2.6048529e-06 3.2360391e-06 2.9135195e-06 -221.5094 0 1149500 -221.5094 -221.5094 3.3815753e-09 -2.5408373e-10 -1.7092087e-08 2.7490896e-08 -221.5094 0 1149591 -221.5094 -221.5094 4.3106497e-10 6.2237923e-09 2.6372369e-09 -7.5678343e-09 -221.5094 0 Loop time of 9.62829 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 = -221.505905553 -221.50940316 -221.50940316 Force two-norm initial, final = 0.882731 2.36727e-11 Force max component initial, final = 0.820401 1.67298e-11 Final line search alpha, max atom move = 1 1.67298e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4094 | 8.4094 | 8.4094 | 0.0 | 87.34 Neigh | 0.26785 | 0.26785 | 0.26785 | 0.0 | 2.78 Comm | 0.14272 | 0.14272 | 0.14272 | 0.0 | 1.48 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0020149 | 0.0020149 | 0.0020149 | 0.0 | 0.02 Other | | 0.8059 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149591 -221.436 -221.436 65.532823 -103.29823 -5.3031772 305.19988 -221.436 0 1149600 -221.43791 -221.43791 42.674167 90.947663 -6.5221871 43.597024 -221.43791 0 1149700 -221.43836 -221.43836 1.1780011 0.67496167 1.2900799 1.5689616 -221.43836 0 1149800 -221.43837 -221.43837 0.17018738 0.23110643 0.052409055 0.22704666 -221.43837 0 1149900 -221.43837 -221.43837 -0.42418802 -0.73651298 -0.52419563 -0.011855452 -221.43837 0 1150000 -221.43837 -221.43837 -0.0042418436 0.020802229 -0.011495619 -0.02203214 -221.43837 0 1150100 -221.43837 -221.43837 -0.00040518294 -0.00021651956 -0.0012497623 0.00025073308 -221.43837 0 1150200 -221.43837 -221.43837 -1.6774295e-05 -6.6242674e-05 -2.5522599e-06 1.847205e-05 -221.43837 0 1150300 -221.43837 -221.43837 -4.8857934e-08 -1.1197479e-06 4.4073228e-07 5.3244181e-07 -221.43837 0 1150400 -221.43837 -221.43837 -1.4728258e-08 -9.696049e-10 -2.1847039e-08 -2.1368129e-08 -221.43837 0 1150476 -221.43837 -221.43837 -7.2925821e-10 -1.6657234e-09 3.1801507e-10 -8.4006632e-10 -221.43837 0 Loop time of 9.05888 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.436004505 -221.43837022 -221.43837022 Force two-norm initial, final = 0.729894 6.43148e-12 Force max component initial, final = 0.674924 3.68487e-12 Final line search alpha, max atom move = 1 3.68487e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8624 | 7.8624 | 7.8624 | 0.0 | 86.79 Neigh | 0.24824 | 0.24824 | 0.24824 | 0.0 | 2.74 Comm | 0.3144 | 0.3144 | 0.3144 | 0.0 | 3.47 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0019274 | 0.0019274 | 0.0019274 | 0.0 | 0.02 Other | | 0.6316 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1150476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150476 -221.3817 -221.3817 54.836633 -84.066773 -3.5197794 252.09645 -221.3817 0 1150500 -221.38306 -221.38306 -18.081327 5.5559451 -61.630018 1.8300908 -221.38306 0 1150600 -221.38322 -221.38322 0.90586103 0.64391858 1.3670909 0.70657365 -221.38322 0 1150700 -221.38322 -221.38322 0.16905584 0.53388604 0.091594481 -0.11831298 -221.38322 0 1150800 -221.38322 -221.38322 -0.0050883814 -0.0088614742 0.023672069 -0.030075739 -221.38322 0 1150900 -221.38322 -221.38322 -0.015093463 -0.0093998727 -0.011754858 -0.024125659 -221.38322 0 1151000 -221.38322 -221.38322 -5.5408734e-07 5.4923289e-06 -3.3575433e-07 -6.8188366e-06 -221.38322 0 1151100 -221.38322 -221.38322 -4.2042918e-07 -9.4478884e-08 1.1088207e-07 -1.2776907e-06 -221.38322 0 1151200 -221.38322 -221.38322 -6.5167767e-09 1.2361141e-09 -9.7586814e-09 -1.1027763e-08 -221.38322 0 1151201 -221.38322 -221.38322 2.8324571e-09 -1.729736e-08 1.4339612e-08 1.1455118e-08 -221.38322 0 Loop time of 7.47853 on 1 procs for 725 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.38169863 -221.383216936 -221.383216936 Force two-norm initial, final = 0.600642 6.73092e-11 Force max component initial, final = 0.557613 3.82708e-11 Final line search alpha, max atom move = 1 3.82708e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4172 | 6.4172 | 6.4172 | 0.0 | 85.81 Neigh | 0.20425 | 0.20425 | 0.20425 | 0.0 | 2.73 Comm | 0.24331 | 0.24331 | 0.24331 | 0.0 | 3.25 Output | 0.020621 | 0.020621 | 0.020621 | 0.0 | 0.28 Modify | 0.021879 | 0.021879 | 0.021879 | 0.0 | 0.29 Other | | 0.5713 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151201 -221.34404 -221.34404 36.074125 -63.786781 -3.7470499 175.7562 -221.34404 0 1151300 -221.34477 -221.34477 1.4222267 5.4956577 -5.3362439 4.1072662 -221.34477 0 1151400 -221.34477 -221.34477 0.17209314 0.10261844 0.33459285 0.079068115 -221.34477 0 1151500 -221.34477 -221.34477 0.090697366 -0.072702446 0.32173359 0.023060953 -221.34477 0 1151600 -221.34477 -221.34477 -3.2145147e-05 7.6178079e-05 0.00068391228 -0.0008565258 -221.34477 0 1151700 -221.34477 -221.34477 7.8221146e-07 -9.360448e-08 -3.9115891e-07 2.8313978e-06 -221.34477 0 1151731 -221.34477 -221.34477 1.3656399e-09 7.4650249e-09 -1.6580165e-08 1.321206e-08 -221.34477 0 Loop time of 5.47983 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 = -221.344037212 -221.344773979 -221.344773979 Force two-norm initial, final = 0.422409 5.11643e-11 Force max component initial, final = 0.388827 3.6684e-11 Final line search alpha, max atom move = 1 3.6684e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8145 | 4.8145 | 4.8145 | 0.0 | 87.86 Neigh | 0.11858 | 0.11858 | 0.11858 | 0.0 | 2.16 Comm | 0.18218 | 0.18218 | 0.18218 | 0.0 | 3.32 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.02 Other | | 0.3632 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151731 -221.32266 -221.32266 38.161347 -13.110294 4.0158231 123.57851 -221.32266 0 1151800 -221.32296 -221.32296 0.70699273 -0.77114194 -2.1152381 5.0073582 -221.32296 0 1151900 -221.32297 -221.32297 0.34299241 -0.25565247 0.65178435 0.63284535 -221.32297 0 1152000 -221.32297 -221.32297 -0.19748112 -0.0053902108 0.02760069 -0.61465385 -221.32297 0 1152100 -221.32297 -221.32297 -0.37359818 -0.87227276 -0.12429896 -0.12422282 -221.32297 0 1152200 -221.32297 -221.32297 -0.011682385 -0.015693133 -0.0074550044 -0.011899018 -221.32297 0 1152300 -221.32297 -221.32297 4.455382e-05 3.6713205e-05 7.9269265e-05 1.7678992e-05 -221.32297 0 1152371 -221.32297 -221.32297 -1.4697827e-05 2.2932884e-05 4.9335442e-05 -0.00011636181 -221.32297 0 Loop time of 6.45663 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.322662062 -221.322968814 -221.322968814 Force two-norm initial, final = 0.279924 2.85577e-07 Force max component initial, final = 0.273429 2.57462e-07 Final line search alpha, max atom move = 1 2.57462e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5625 | 5.5625 | 5.5625 | 0.0 | 86.15 Neigh | 0.11407 | 0.11407 | 0.11407 | 0.0 | 1.77 Comm | 0.1036 | 0.1036 | 0.1036 | 0.0 | 1.60 Output | 0.0205 | 0.0205 | 0.0205 | 0.0 | 0.32 Modify | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 0.02 Other | | 0.6546 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 1152371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152371 -221.3183 -221.3183 18.973462 9.6770056 3.5956559 43.647725 -221.3183 0 1152400 -221.31835 -221.31835 2.1672987 2.2656706 1.4377101 2.7985155 -221.31835 0 1152500 -221.31836 -221.31836 -0.76691939 -2.4234272 0.26407633 -0.14140727 -221.31836 0 1152600 -221.31836 -221.31836 0.54926864 1.0341419 -0.070881669 0.68454572 -221.31836 0 1152700 -221.31836 -221.31836 -0.16813238 0.59929909 -0.84358722 -0.260109 -221.31836 0 1152800 -221.31836 -221.31836 -0.10691959 -0.015122553 -0.16348826 -0.14214794 -221.31836 0 1152900 -221.31836 -221.31836 0.0049300926 0.002921171 -0.0021066304 0.013975737 -221.31836 0 1153000 -221.31836 -221.31836 4.5352908e-05 -0.00039670169 -0.00046896817 0.0010017286 -221.31836 0 1153100 -221.31836 -221.31836 -1.1102194e-07 -1.6624564e-07 -1.7753498e-07 1.071478e-08 -221.31836 0 1153200 -221.31836 -221.31836 -1.3329999e-10 -4.5536105e-09 -3.0467695e-10 4.4583874e-09 -221.31836 0 1153238 -221.31836 -221.31836 -8.5461124e-10 -2.4448731e-10 -1.6115959e-09 -7.0775053e-10 -221.31836 0 Loop time of 8.66636 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.318297599 -221.318358021 -221.318358021 Force two-norm initial, final = 0.101092 4.66038e-12 Force max component initial, final = 0.0965859 3.56641e-12 Final line search alpha, max atom move = 1 3.56641e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8099 | 7.8099 | 7.8099 | 0.0 | 90.12 Neigh | 0.053496 | 0.053496 | 0.053496 | 0.0 | 0.62 Comm | 0.1522 | 0.1522 | 0.1522 | 0.0 | 1.76 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0019169 | 0.0019169 | 0.0019169 | 0.0 | 0.02 Other | | 0.6485 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 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 : 1153238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153238 -221.33074 -221.33074 -13.584391 16.85558 0.15879711 -57.767552 -221.33074 0 1153300 -221.33083 -221.33083 0.9245202 1.8577435 1.9246667 -1.0088496 -221.33083 0 1153400 -221.33083 -221.33083 0.081980548 -0.26689645 0.63515275 -0.12231466 -221.33083 0 1153500 -221.33083 -221.33083 -0.010168948 -0.4314896 0.34861836 0.052364396 -221.33083 0 1153600 -221.33083 -221.33083 -0.040491871 0.18924276 -0.13859525 -0.17212312 -221.33083 0 1153700 -221.33083 -221.33083 5.5762534e-05 -0.00029519212 0.0001383386 0.00032414112 -221.33083 0 1153800 -221.33083 -221.33083 0.00017048202 0.00027119291 -0.0003531895 0.00059344266 -221.33083 0 1153859 -221.33083 -221.33083 -3.6946665e-06 -5.3913938e-06 4.0808649e-06 -9.7734706e-06 -221.33083 0 Loop time of 6.20679 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 = -221.330736519 -221.330829234 -221.330829234 Force two-norm initial, final = 0.136453 2.76295e-08 Force max component initial, final = 0.127838 2.16285e-08 Final line search alpha, max atom move = 1 2.16285e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6293 | 5.6293 | 5.6293 | 0.0 | 90.70 Neigh | 0.050902 | 0.050902 | 0.050902 | 0.0 | 0.82 Comm | 0.082001 | 0.082001 | 0.082001 | 0.0 | 1.32 Output | 0.016471 | 0.016471 | 0.016471 | 0.0 | 0.27 Modify | 0.021682 | 0.021682 | 0.021682 | 0.0 | 0.35 Other | | 0.4064 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153859 -221.36004 -221.36004 -32.211696 47.041063 -8.9591003 -134.71705 -221.36004 0 1153900 -221.36045 -221.36045 -3.0533194 4.0602035 -6.2905679 -6.9295939 -221.36045 0 1154000 -221.36049 -221.36049 1.506795 3.0693753 -0.5744478 2.0254576 -221.36049 0 1154100 -221.3605 -221.3605 -0.2866227 0.016292736 0.097355974 -0.97351681 -221.3605 0 1154200 -221.3605 -221.3605 0.33380003 0.18330494 0.28483184 0.53326332 -221.3605 0 1154300 -221.3605 -221.3605 0.014600145 -0.075890594 0.10436961 0.015321418 -221.3605 0 1154400 -221.3605 -221.3605 0.0062560974 0.0069394226 0.015661144 -0.0038322744 -221.3605 0 1154500 -221.3605 -221.3605 0.002016888 -0.0019332503 0.0019653698 0.0060185445 -221.3605 0 1154600 -221.3605 -221.3605 0.00041806204 -0.010472553 0.011854328 -0.00012758927 -221.3605 0 1154700 -221.3605 -221.3605 1.3729781e-05 -0.00010162846 0.0002900644 -0.0001472466 -221.3605 0 1154800 -221.3605 -221.3605 7.6939587e-08 -1.7486203e-08 -1.0228177e-07 3.5058674e-07 -221.3605 0 1154828 -221.3605 -221.3605 2.002386e-08 1.3891963e-08 2.3598522e-08 2.2581096e-08 -221.3605 0 Loop time of 10.0653 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.360041 -221.360499383 -221.360499383 Force two-norm initial, final = 0.323076 1.42505e-10 Force max component initial, final = 0.29811 5.22166e-11 Final line search alpha, max atom move = 1 5.22166e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5905 | 8.5905 | 8.5905 | 0.0 | 85.35 Neigh | 0.43817 | 0.43817 | 0.43817 | 0.0 | 4.35 Comm | 0.27519 | 0.27519 | 0.27519 | 0.0 | 2.73 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.018347 | 0.018347 | 0.018347 | 0.0 | 0.18 Other | | 0.7427 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154828 -221.40679 -221.40679 -37.411999 91.322725 -0.20179463 -203.35693 -221.40679 0 1154900 -221.40781 -221.40781 5.3272386 2.2595033 5.0874022 8.6348102 -221.40781 0 1155000 -221.40782 -221.40782 -0.97162832 -3.1276673 0.5100289 -0.29724652 -221.40782 0 1155100 -221.40783 -221.40783 -0.54110328 -1.0863999 -0.18864771 -0.34826221 -221.40783 0 1155200 -221.40783 -221.40783 -1.0972734 -0.74701573 -1.7834341 -0.76137046 -221.40783 0 1155300 -221.40783 -221.40783 0.048986977 0.090981102 -0.011990587 0.067970415 -221.40783 0 1155400 -221.40783 -221.40783 0.055969144 -0.037458749 0.11983933 0.085526851 -221.40783 0 1155500 -221.40783 -221.40783 0.065922203 0.035004511 0.013206374 0.14955572 -221.40783 0 1155600 -221.40783 -221.40783 -0.001178021 -0.0056804227 0.003306305 -0.0011599452 -221.40783 0 1155700 -221.40783 -221.40783 -1.1722574e-05 -3.4841177e-05 -1.7089228e-05 1.6762684e-05 -221.40783 0 1155800 -221.40783 -221.40783 -1.7254807e-06 -1.262664e-06 -1.8763736e-06 -2.0374045e-06 -221.40783 0 1155815 -221.40783 -221.40783 9.8514288e-06 9.0699296e-06 1.43766e-05 6.107757e-06 -221.40783 0 Loop time of 10.0739 on 1 procs for 987 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.406786709 -221.407826157 -221.407826157 Force two-norm initial, final = 0.502824 4.00876e-08 Force max component initial, final = 0.449951 3.18071e-08 Final line search alpha, max atom move = 1 3.18071e-08 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0001 | 9.0001 | 9.0001 | 0.0 | 89.34 Neigh | 0.18193 | 0.18193 | 0.18193 | 0.0 | 1.81 Comm | 0.21706 | 0.21706 | 0.21706 | 0.0 | 2.15 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.0021372 | 0.0021372 | 0.0021372 | 0.0 | 0.02 Other | | 0.6723 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15549 Ave neighs/atom = 134.043 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155815 -221.47 -221.47 -68.429356 74.386905 -1.298066 -278.37691 -221.47 0 1155900 -221.47193 -221.47193 -1.1224867 -1.3157886 -0.51307675 -1.5385948 -221.47193 0 1156000 -221.47196 -221.47196 0.06821069 0.15835159 0.10571553 -0.059435052 -221.47196 0 1156100 -221.47196 -221.47196 0.25085263 0.23311049 0.093555125 0.42589228 -221.47196 0 1156200 -221.47196 -221.47196 0.043214073 0.079792672 0.25728067 -0.20743113 -221.47196 0 1156300 -221.47196 -221.47196 0.062062148 0.033540839 0.027335834 0.12530977 -221.47196 0 1156400 -221.47196 -221.47196 -0.0010795781 -4.0782973e-05 -0.0004834875 -0.0027144638 -221.47196 0 1156500 -221.47196 -221.47196 -0.001946162 -0.00092863522 -0.0040095543 -0.00090029645 -221.47196 0 1156600 -221.47196 -221.47196 5.045849e-08 -4.070137e-07 3.4092975e-06 -2.8509084e-06 -221.47196 0 1156700 -221.47196 -221.47196 7.6551785e-09 -1.0548851e-07 3.011032e-07 -1.7264915e-07 -221.47196 0 1156730 -221.47196 -221.47196 1.4652416e-09 -8.6563068e-09 1.9623499e-09 1.1089682e-08 -221.47196 0 Loop time of 9.39869 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.470001845 -221.471963239 -221.471963239 Force two-norm initial, final = 0.651443 7.93858e-11 Force max component initial, final = 0.615855 2.45348e-11 Final line search alpha, max atom move = 1 2.45348e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0099 | 8.0099 | 8.0099 | 0.0 | 85.22 Neigh | 0.28787 | 0.28787 | 0.28787 | 0.0 | 3.06 Comm | 0.2402 | 0.2402 | 0.2402 | 0.0 | 2.56 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.038612 | 0.038612 | 0.038612 | 0.0 | 0.41 Other | | 0.8218 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 87 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 : 1156730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156730 -221.54772 -221.54772 -82.590518 90.24736 0.62994819 -338.64886 -221.54772 0 1156800 -221.5506 -221.5506 5.5042919 6.6265923 6.9816712 2.9046123 -221.5506 0 1156900 -221.55069 -221.55069 1.7587547 2.8992338 2.3081913 0.068839141 -221.55069 0 1157000 -221.55069 -221.55069 0.4708626 0.95369524 0.52424688 -0.065354321 -221.55069 0 1157100 -221.55069 -221.55069 0.011377379 0.36052684 -0.23999838 -0.086396317 -221.55069 0 1157200 -221.55069 -221.55069 0.00020785002 0.0011012221 -0.00062690936 0.00014923728 -221.55069 0 1157245 -221.55069 -221.55069 -0.00063761885 -0.0005002368 -0.00017153414 -0.0012410856 -221.55069 0 Loop time of 5.50815 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 = -221.547716892 -221.550687783 -221.550687783 Force two-norm initial, final = 0.792505 2.99874e-06 Force max component initial, final = 0.74902 2.74519e-06 Final line search alpha, max atom move = 1 2.74519e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5911 | 4.5911 | 4.5911 | 0.0 | 83.35 Neigh | 0.37895 | 0.37895 | 0.37895 | 0.0 | 6.88 Comm | 0.15925 | 0.15925 | 0.15925 | 0.0 | 2.89 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.02 Other | | 0.3775 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157245 -221.63858 -221.63858 -94.833074 102.06044 3.7858248 -390.34549 -221.63858 0 1157300 -221.64248 -221.64248 -3.7206147 3.4124778 -7.7062408 -6.8680811 -221.64248 0 1157400 -221.64262 -221.64262 0.024672211 0.57130729 -0.20211737 -0.29517329 -221.64262 0 1157500 -221.64262 -221.64262 -0.11298735 -0.86068568 0.82706635 -0.30534272 -221.64262 0 1157600 -221.64262 -221.64262 -0.19704833 -0.39843393 -0.071994456 -0.1207166 -221.64262 0 1157700 -221.64262 -221.64262 -0.029392297 0.013620917 -0.084365355 -0.017432453 -221.64262 0 1157800 -221.64262 -221.64262 -0.00021802902 0.00048841332 0.0012697871 -0.0024122875 -221.64262 0 1157900 -221.64262 -221.64262 -5.0992024e-05 -0.00019415415 8.3793792e-05 -4.2615708e-05 -221.64262 0 1157908 -221.64262 -221.64262 -1.5519543e-05 -5.4941672e-05 -1.4465737e-05 2.2848779e-05 -221.64262 0 Loop time of 7.00962 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 = -221.638578056 -221.642622635 -221.642622635 Force two-norm initial, final = 0.912606 2.91233e-07 Force max component initial, final = 0.863122 1.21429e-07 Final line search alpha, max atom move = 1 1.21429e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0494 | 6.0494 | 6.0494 | 0.0 | 86.30 Neigh | 0.29977 | 0.29977 | 0.29977 | 0.0 | 4.28 Comm | 0.14488 | 0.14488 | 0.14488 | 0.0 | 2.07 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.021783 | 0.021783 | 0.021783 | 0.0 | 0.31 Other | | 0.4935 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 105 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157908 -221.74073 -221.74073 -97.843933 122.81668 11.262821 -427.6113 -221.74073 0 1158000 -221.74566 -221.74566 -4.7486085 14.770314 -14.184155 -14.831985 -221.74566 0 1158100 -221.74572 -221.74572 -0.052144085 -0.89372919 -0.1047942 0.84209114 -221.74572 0 1158200 -221.74572 -221.74572 0.20263619 0.57010019 0.071438985 -0.033630605 -221.74572 0 1158300 -221.74572 -221.74572 0.0055287074 -0.28273398 -0.084678186 0.38399829 -221.74572 0 1158400 -221.74572 -221.74572 0.0086324118 0.041389635 0.030547224 -0.046039624 -221.74572 0 1158500 -221.74572 -221.74572 0.049228728 0.082974536 0.058005588 0.0067060608 -221.74572 0 1158600 -221.74572 -221.74572 -0.047968544 -0.035912765 -0.054551136 -0.053441731 -221.74572 0 1158700 -221.74572 -221.74572 0.00020860039 0.00026388097 0.00014920274 0.00021271746 -221.74572 0 1158748 -221.74572 -221.74572 0.00099848952 0.00097176481 0.0010260523 0.00099765149 -221.74572 0 Loop time of 8.67887 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.740734387 -221.745719542 -221.745719542 Force two-norm initial, final = 1.00648 3.83281e-06 Force max component initial, final = 0.945223 2.26749e-06 Final line search alpha, max atom move = 1 2.26749e-06 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5499 | 7.5499 | 7.5499 | 0.0 | 86.99 Neigh | 0.26965 | 0.26965 | 0.26965 | 0.0 | 3.11 Comm | 0.29676 | 0.29676 | 0.29676 | 0.0 | 3.42 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.00 Modify | 0.0018752 | 0.0018752 | 0.0018752 | 0.0 | 0.02 Other | | 0.5603 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 1158748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158748 -221.85145 -221.85145 -104.78264 120.64974 17.692887 -452.69055 -221.85145 0 1158800 -221.85694 -221.85694 -21.674983 -25.379191 -34.181279 -5.4644806 -221.85694 0 1158900 -221.85719 -221.85719 0.7070047 -0.6749592 0.76442053 2.0315528 -221.85719 0 1159000 -221.85719 -221.85719 0.25336312 -0.06154292 -0.052365064 0.87399735 -221.85719 0 1159100 -221.85719 -221.85719 -0.17430792 -0.2570279 0.16407199 -0.42996784 -221.85719 0 1159200 -221.85719 -221.85719 0.092727252 0.039845923 0.13077373 0.10756211 -221.85719 0 1159300 -221.85719 -221.85719 0.002061313 -0.00026834176 -0.014662287 0.021114568 -221.85719 0 1159400 -221.85719 -221.85719 -0.00028414963 -0.0033125744 0.00061565686 0.0018444686 -221.85719 0 1159500 -221.85719 -221.85719 0.00029023972 2.1111362e-05 -0.00037038986 0.0012199977 -221.85719 0 1159600 -221.85719 -221.85719 -4.8116041e-09 -2.3754587e-09 -4.3714994e-10 -1.1622204e-08 -221.85719 0 1159646 -221.85719 -221.85719 3.8438895e-09 1.1995544e-09 3.5744194e-09 6.7576947e-09 -221.85719 0 Loop time of 9.20746 on 1 procs for 898 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.851449834 -221.857193782 -221.857193782 Force two-norm initial, final = 1.06076 2.13901e-11 Force max component initial, final = 1.00033 1.4935e-11 Final line search alpha, max atom move = 1 1.4935e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9968 | 7.9968 | 7.9968 | 0.0 | 86.85 Neigh | 0.27652 | 0.27652 | 0.27652 | 0.0 | 3.00 Comm | 0.15684 | 0.15684 | 0.15684 | 0.0 | 1.70 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.0019896 | 0.0019896 | 0.0019896 | 0.0 | 0.02 Other | | 0.775 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1159646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159646 -221.96557 -221.96557 -112.97903 97.339972 24.387123 -460.6642 -221.96557 0 1159700 -221.97126 -221.97126 25.82527 24.210704 -3.2439006 56.509006 -221.97126 0 1159800 -221.97166 -221.97166 1.3696733 1.2618503 1.3705658 1.4766039 -221.97166 0 1159900 -221.97167 -221.97167 1.2807889 1.8052224 1.8960975 0.14104673 -221.97167 0 1160000 -221.97168 -221.97168 -0.13464241 -0.1312149 -0.1395368 -0.13317552 -221.97168 0 1160100 -221.97168 -221.97168 0.052053997 -0.080671816 -0.13182336 0.36865716 -221.97168 0 1160200 -221.97168 -221.97168 0.0039037261 0.034174788 0.026070586 -0.048534196 -221.97168 0 1160300 -221.97168 -221.97168 -0.052541122 -0.090191236 -0.041858689 -0.02557344 -221.97168 0 1160400 -221.97168 -221.97168 0.0012995766 -0.00093602119 -0.004124192 0.008958943 -221.97168 0 1160500 -221.97168 -221.97168 -7.7619496e-05 -8.2647211e-05 -9.063601e-05 -5.9575267e-05 -221.97168 0 1160600 -221.97168 -221.97168 -5.4406174e-06 -6.5831237e-06 1.7527489e-05 -2.7266217e-05 -221.97168 0 1160623 -221.97168 -221.97168 1.7807029e-05 4.3624953e-05 -2.7579643e-05 3.7375776e-05 -221.97168 0 Loop time of 10.2647 on 1 procs for 977 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.965571373 -221.971676465 -221.971676465 Force two-norm initial, final = 1.06763 1.41157e-07 Force max component initial, final = 1.01761 9.63138e-08 Final line search alpha, max atom move = 1 9.63138e-08 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.751 | 8.751 | 8.751 | 0.0 | 85.25 Neigh | 0.59071 | 0.59071 | 0.59071 | 0.0 | 5.75 Comm | 0.26627 | 0.26627 | 0.26627 | 0.0 | 2.59 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.059019 | 0.059019 | 0.059019 | 0.0 | 0.57 Other | | 0.5973 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1160623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160623 -222.07705 -222.07705 -108.35855 79.938448 36.971606 -441.9857 -222.07705 0 1160700 -222.08287 -222.08287 4.9895929 1.881774 -6.2415711 19.328576 -222.08287 0 1160800 -222.08308 -222.08308 -0.14843353 -0.30450776 0.2026428 -0.34343563 -222.08308 0 1160900 -222.08308 -222.08308 -1.8168432 -0.51005951 -1.1720299 -3.7684403 -222.08308 0 1161000 -222.08308 -222.08308 -0.045921975 -0.11470178 -0.039011552 0.015947409 -222.08308 0 1161100 -222.08308 -222.08308 0.11575038 0.18486771 0.057850624 0.1045328 -222.08308 0 1161200 -222.08308 -222.08308 -0.0014429484 -0.00035246711 -0.0010958531 -0.0028805251 -222.08308 0 1161300 -222.08308 -222.08308 -1.8862274e-05 -0.00027996456 5.547614e-05 0.0001679016 -222.08308 0 1161305 -222.08308 -222.08308 -0.00016712352 -0.00069909001 -7.1772959e-05 0.00026949241 -222.08308 0 Loop time of 7.43623 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.077047281 -222.083082798 -222.083082798 Force two-norm initial, final = 1.02109 1.78046e-06 Force max component initial, final = 0.976006 1.5428e-06 Final line search alpha, max atom move = 1 1.5428e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0715 | 6.0715 | 6.0715 | 0.0 | 81.65 Neigh | 0.50592 | 0.50592 | 0.50592 | 0.0 | 6.80 Comm | 0.25026 | 0.25026 | 0.25026 | 0.0 | 3.37 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.021935 | 0.021935 | 0.021935 | 0.0 | 0.29 Other | | 0.5863 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 160 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161305 -222.17903 -222.17903 -97.223017 52.901462 53.096424 -397.66694 -222.17903 0 1161400 -222.18383 -222.18383 1.0554983 1.629145 -20.092425 21.629775 -222.18383 0 1161500 -222.18395 -222.18395 -0.30492424 -0.0368682 0.24896262 -1.1268672 -222.18395 0 1161600 -222.18395 -222.18395 0.53458447 1.0546932 0.038006989 0.51105316 -222.18395 0 1161700 -222.18396 -222.18396 -0.020952753 -0.050479464 -0.0062261542 -0.0061526414 -222.18396 0 1161800 -222.18396 -222.18396 0.00028402404 -0.0010998123 0.00012939453 0.0018224899 -222.18396 0 1161900 -222.18396 -222.18396 -1.2414121e-05 -4.2747337e-05 3.2158757e-05 -2.6653783e-05 -222.18396 0 1162000 -222.18396 -222.18396 2.4502876e-07 -7.4943779e-06 -1.6208015e-06 9.8502657e-06 -222.18396 0 1162100 -222.18396 -222.18396 -6.8798052e-09 -4.8504333e-08 2.1477327e-08 6.3875907e-09 -222.18396 0 1162200 -222.18396 -222.18396 1.7830066e-09 4.3793417e-10 5.0739014e-09 -1.6281579e-10 -222.18396 0 1162281 -222.18396 -222.18396 1.5999151e-09 5.770024e-09 -2.1716529e-10 -7.5311344e-10 -222.18396 0 Loop time of 10.4448 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.179028131 -222.183955163 -222.183955163 Force two-norm initial, final = 0.917353 1.30495e-11 Force max component initial, final = 0.877797 1.27308e-11 Final line search alpha, max atom move = 1 1.27308e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6596 | 8.6596 | 8.6596 | 0.0 | 82.91 Neigh | 0.7341 | 0.7341 | 0.7341 | 0.0 | 7.03 Comm | 0.23004 | 0.23004 | 0.23004 | 0.0 | 2.20 Output | 0.020725 | 0.020725 | 0.020725 | 0.0 | 0.20 Modify | 0.01845 | 0.01845 | 0.01845 | 0.0 | 0.18 Other | | 0.7819 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 174 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 : 1162281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162281 -222.26368 -222.26368 -79.930482 15.350716 71.493816 -326.63598 -222.26368 0 1162300 -222.26661 -222.26661 -34.136925 23.471245 -78.222228 -47.659793 -222.26661 0 1162400 -222.26705 -222.26705 5.9703892 5.7769111 10.685767 1.4484896 -222.26705 0 1162500 -222.26707 -222.26707 0.80766194 0.86280983 3.326182 -1.7660061 -222.26707 0 1162600 -222.26708 -222.26708 -1.2262381 -3.055132 -0.72710849 0.10352614 -222.26708 0 1162700 -222.26708 -222.26708 -0.15665446 -0.42119213 -0.21334835 0.1645771 -222.26708 0 1162800 -222.26708 -222.26708 0.066382787 0.040900284 0.068504784 0.089743294 -222.26708 0 1162900 -222.26708 -222.26708 0.00023020347 0.00057942693 0.0015911235 -0.00147994 -222.26708 0 1163000 -222.26708 -222.26708 -0.00018451437 -0.00014855239 -0.00014266564 -0.00026232508 -222.26708 0 1163100 -222.26708 -222.26708 1.2604618e-09 -1.6177526e-08 -6.2579797e-09 2.6216891e-08 -222.26708 0 1163200 -222.26708 -222.26708 -1.6527798e-09 -4.5559788e-09 8.1510602e-10 -1.2174668e-09 -222.26708 0 1163234 -222.26708 -222.26708 -1.7986867e-11 3.2620233e-10 -1.0383312e-10 -2.763298e-10 -222.26708 0 Loop time of 10.0703 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.263681814 -222.26707914 -222.26707914 Force two-norm initial, final = 0.75875 1.61199e-12 Force max component initial, final = 0.72078 7.19591e-13 Final line search alpha, max atom move = 1 7.19591e-13 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6428 | 8.6428 | 8.6428 | 0.0 | 85.82 Neigh | 0.52889 | 0.52889 | 0.52889 | 0.0 | 5.25 Comm | 0.16291 | 0.16291 | 0.16291 | 0.0 | 1.62 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0020745 | 0.0020745 | 0.0020745 | 0.0 | 0.02 Other | | 0.7333 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1163234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163234 -222.32529 -222.32529 -58.331164 -32.742807 90.106397 -232.35708 -222.32529 0 1163300 -222.32708 -222.32708 1.6642684 4.0741184 3.6234339 -2.7047472 -222.32708 0 1163400 -222.32712 -222.32712 -1.0613311 -0.7480566 -1.3221131 -1.1138235 -222.32712 0 1163500 -222.32712 -222.32712 0.49574172 0.37830184 0.87699188 0.23193144 -222.32712 0 1163600 -222.32713 -222.32713 -0.38941475 -0.60575842 0.77293794 -1.3354238 -222.32713 0 1163700 -222.32713 -222.32713 0.021564609 0.0268326 -0.12639182 0.16425305 -222.32713 0 1163800 -222.32713 -222.32713 0.024639359 0.0092859768 0.0039938169 0.060638282 -222.32713 0 1163900 -222.32713 -222.32713 0.00022844794 0.0074136359 -0.017733546 0.011005254 -222.32713 0 1164000 -222.32713 -222.32713 -2.0118866e-06 -7.9959332e-05 -3.3529577e-05 0.00010745325 -222.32713 0 1164078 -222.32713 -222.32713 7.4864001e-06 -1.0676671e-05 2.6703735e-05 6.4321359e-06 -222.32713 0 Loop time of 8.63921 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.325294332 -222.32712551 -222.32712551 Force two-norm initial, final = 0.568487 6.51769e-08 Force max component initial, final = 0.512608 5.88928e-08 Final line search alpha, max atom move = 1 5.88928e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6004 | 7.6004 | 7.6004 | 0.0 | 87.98 Neigh | 0.2658 | 0.2658 | 0.2658 | 0.0 | 3.08 Comm | 0.1868 | 0.1868 | 0.1868 | 0.0 | 2.16 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.001833 | 0.001833 | 0.001833 | 0.0 | 0.02 Other | | 0.5841 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 72 Dangerous builds = 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 : 1164078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164078 -222.35864 -222.35864 -31.920715 -98.146699 124.68278 -122.29823 -222.35864 0 1164100 -222.35913 -222.35913 -7.0523822 -2.1208815 -6.2854223 -12.750843 -222.35913 0 1164200 -222.35922 -222.35922 0.074660185 -1.0666932 0.86939117 0.42128257 -222.35922 0 1164300 -222.35923 -222.35923 -0.11713002 1.011826 -0.82915373 -0.53406235 -222.35923 0 1164400 -222.35923 -222.35923 0.13123611 0.35614991 -0.88352178 0.9210802 -222.35923 0 1164500 -222.35923 -222.35923 -0.013431454 0.10501046 0.31731559 -0.46262041 -222.35923 0 1164600 -222.35923 -222.35923 -0.0011509005 -0.0035767953 0.00019065737 -6.6563622e-05 -222.35923 0 1164676 -222.35923 -222.35923 4.0129086e-06 0.000214491 -9.6943449e-05 -0.00010550883 -222.35923 0 Loop time of 6.21624 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 = -222.358639912 -222.359229087 -222.359229087 Force two-norm initial, final = 0.447066 1.6978e-06 Force max component initial, final = 0.275014 4.73133e-07 Final line search alpha, max atom move = 1 4.73133e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3718 | 5.3718 | 5.3718 | 0.0 | 86.41 Neigh | 0.29757 | 0.29757 | 0.29757 | 0.0 | 4.79 Comm | 0.18122 | 0.18122 | 0.18122 | 0.0 | 2.92 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0013094 | 0.0013094 | 0.0013094 | 0.0 | 0.02 Other | | 0.3641 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164676 -222.36296 -222.36296 -4.7069236 -141.83135 138.1746 -10.464021 -222.36296 0 1164700 -222.36306 -222.36306 -0.44318438 -0.3328294 0.44921906 -1.4459428 -222.36306 0 1164800 -222.36307 -222.36307 0.19083299 -0.18499083 1.0161447 -0.25865491 -222.36307 0 1164900 -222.36307 -222.36307 0.032561842 -0.11045596 0.17970119 0.028440294 -222.36307 0 1165000 -222.36307 -222.36307 -0.022615733 -0.02887434 -0.035848304 -0.0031245551 -222.36307 0 1165100 -222.36307 -222.36307 -0.097326907 -0.035590116 -0.10553063 -0.15085998 -222.36307 0 1165200 -222.36307 -222.36307 -0.0001563716 -0.00038367629 5.9396504e-05 -0.00014483502 -222.36307 0 1165229 -222.36307 -222.36307 0.00012454799 0.00032597416 0.00015605882 -0.000108389 -222.36307 0 Loop time of 5.55524 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.362958308 -222.363068382 -222.363068382 Force two-norm initial, final = 0.437669 9.97201e-07 Force max component initial, final = 0.312803 7.19097e-07 Final line search alpha, max atom move = 1 7.19097e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7519 | 4.7519 | 4.7519 | 0.0 | 85.54 Neigh | 0.05223 | 0.05223 | 0.05223 | 0.0 | 0.94 Comm | 0.16457 | 0.16457 | 0.16457 | 0.0 | 2.96 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.02 Other | | 0.5851 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 18 Dangerous builds = 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 : 1165229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165229 -222.34024 -222.34024 21.854478 -157.04057 131.04996 91.554044 -222.34024 0 1165300 -222.34058 -222.34058 -0.15179995 -1.3692275 -3.8893084 4.803136 -222.34058 0 1165400 -222.34059 -222.34059 0.20841355 0.49075742 0.17995754 -0.045474311 -222.34059 0 1165500 -222.34059 -222.34059 -0.038669349 0.26741782 -0.21826561 -0.16516026 -222.34059 0 1165600 -222.34059 -222.34059 -0.081968429 -0.16877621 -0.011186801 -0.06594227 -222.34059 0 1165700 -222.34059 -222.34059 -0.0039704032 0.003559032 -0.01139789 -0.004072352 -222.34059 0 1165800 -222.34059 -222.34059 -0.03121702 -0.0242431 -0.0049581907 -0.064449769 -222.34059 0 1165900 -222.34059 -222.34059 -0.0031878126 -0.0064093082 -0.0074101457 0.0042560161 -222.34059 0 1166000 -222.34059 -222.34059 -1.8332123e-06 9.4593171e-06 -1.085898e-05 -4.0999735e-06 -222.34059 0 1166100 -222.34059 -222.34059 5.8880172e-08 6.9409543e-08 2.7506967e-08 7.9724007e-08 -222.34059 0 1166178 -222.34059 -222.34059 3.6403085e-09 6.8051657e-09 6.0408224e-09 -1.9250626e-09 -222.34059 0 Loop time of 9.66796 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 = -222.340239263 -222.34059326 -222.34059326 Force two-norm initial, final = 0.496867 2.6062e-11 Force max component initial, final = 0.346343 1.50135e-11 Final line search alpha, max atom move = 1 1.50135e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4653 | 8.4653 | 8.4653 | 0.0 | 87.56 Neigh | 0.22906 | 0.22906 | 0.22906 | 0.0 | 2.37 Comm | 0.26742 | 0.26742 | 0.26742 | 0.0 | 2.77 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0021374 | 0.0021374 | 0.0021374 | 0.0 | 0.02 Other | | 0.7037 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 52 Dangerous builds = 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 : 1166178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166178 -222.29823 -222.29823 55.176413 -167.84218 143.9234 189.44802 -222.29823 0 1166200 -222.29916 -222.29916 3.4573074 27.745033 14.322834 -31.695945 -222.29916 0 1166300 -222.29928 -222.29928 -12.471946 -6.1888168 -12.364874 -18.862147 -222.29928 0 1166400 -222.29929 -222.29929 -0.021722882 -0.072090302 -0.051527547 0.058449201 -222.29929 0 1166500 -222.29929 -222.29929 0.082389262 0.046493172 0.0062589416 0.19441567 -222.29929 0 1166600 -222.29929 -222.29929 0.0017327037 -0.00022033288 0.00055927442 0.0048591696 -222.29929 0 1166641 -222.29929 -222.29929 -0.0020552798 -0.0003471836 -0.0027641066 -0.0030545492 -222.29929 0 Loop time of 5.2345 on 1 procs for 463 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 = -222.298227491 -222.299288775 -222.299288775 Force two-norm initial, final = 0.649039 1.04478e-05 Force max component initial, final = 0.417838 6.73647e-06 Final line search alpha, max atom move = 1 6.73647e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3811 | 4.3811 | 4.3811 | 0.0 | 83.70 Neigh | 0.33635 | 0.33635 | 0.33635 | 0.0 | 6.43 Comm | 0.19717 | 0.19717 | 0.19717 | 0.0 | 3.77 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.02 Other | | 0.3186 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 1166641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166641 -222.24591 -222.24591 80.0974 -166.72454 151.14701 255.86973 -222.24591 0 1166700 -222.24754 -222.24754 -27.418133 -45.663899 -27.172863 -9.4176378 -222.24754 0 1166800 -222.24762 -222.24762 3.12976 5.9962209 2.5597728 0.83328629 -222.24762 0 1166900 -222.24762 -222.24762 -0.23779054 -1.2972143 -0.0365341 0.62037679 -222.24762 0 1167000 -222.24762 -222.24762 -0.45711085 -0.51968718 -0.50566258 -0.3459828 -222.24762 0 1167100 -222.24762 -222.24762 0.0010620341 -0.0029016661 -0.0016582717 0.0077460401 -222.24762 0 1167200 -222.24762 -222.24762 0.00071356818 0.0012411247 0.0050752715 -0.0041756917 -222.24762 0 1167300 -222.24762 -222.24762 2.504843e-05 -8.5598126e-05 -8.5884979e-05 0.0002466284 -222.24762 0 1167315 -222.24762 -222.24762 -1.6292365e-05 2.5072392e-08 -2.8670489e-05 -2.0231678e-05 -222.24762 0 Loop time of 7.50287 on 1 procs for 674 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.245914678 -222.247620289 -222.247620289 Force two-norm initial, final = 0.761303 9.56947e-08 Force max component initial, final = 0.564411 6.3241e-08 Final line search alpha, max atom move = 1 6.3241e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3249 | 6.3249 | 6.3249 | 0.0 | 84.30 Neigh | 0.39051 | 0.39051 | 0.39051 | 0.0 | 5.20 Comm | 0.24301 | 0.24301 | 0.24301 | 0.0 | 3.24 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0018117 | 0.0018117 | 0.0018117 | 0.0 | 0.02 Other | | 0.5423 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1167315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167315 -222.19026 -222.19026 70.927335 -158.15439 118.87764 252.05875 -222.19026 0 1167400 -222.19193 -222.19193 -5.2059692 -18.380898 -9.7728227 12.535813 -222.19193 0 1167500 -222.19199 -222.19199 11.591912 12.859086 15.697836 6.2188134 -222.19199 0 1167600 -222.192 -222.192 -0.59151305 -1.3781266 -0.88658379 0.49017128 -222.192 0 1167700 -222.192 -222.192 -0.40262369 0.88315281 -0.63833283 -1.452691 -222.192 0 1167800 -222.192 -222.192 -0.15671043 -0.13972586 -0.21262472 -0.1177807 -222.192 0 1167900 -222.192 -222.192 0.062246909 0.090862835 0.055303686 0.040574206 -222.192 0 1168000 -222.192 -222.192 0.00011412691 -0.0019868833 0.0015147613 0.00081450276 -222.192 0 1168100 -222.192 -222.192 -4.5941074e-07 -2.1614356e-05 -1.3920654e-05 3.4156777e-05 -222.192 0 1168200 -222.192 -222.192 -2.4762041e-09 -8.8621972e-09 4.2022252e-09 -2.7686403e-09 -222.192 0 1168300 -222.192 -222.192 -6.5637316e-10 3.966526e-10 -9.625427e-10 -1.4032294e-09 -222.192 0 1168400 -222.192 -222.192 3.5236737e-11 -6.996725e-10 -2.1565081e-10 1.0210335e-09 -222.192 0 1168500 -222.192 -222.192 -1.2500564e-09 -6.4748042e-10 -2.7098376e-09 -3.9285122e-10 -222.192 0 1168516 -222.192 -222.192 -1.4667712e-10 -3.6793622e-10 -5.0118141e-10 4.2908626e-10 -222.192 0 Loop time of 13.3485 on 1 procs for 1201 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.190264151 -222.192001715 -222.192001715 Force two-norm initial, final = 0.718206 2.33595e-12 Force max component initial, final = 0.556115 1.10576e-12 Final line search alpha, max atom move = 1 1.10576e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.461 | 11.461 | 11.461 | 0.0 | 85.86 Neigh | 0.6098 | 0.6098 | 0.6098 | 0.0 | 4.57 Comm | 0.36074 | 0.36074 | 0.36074 | 0.0 | 2.70 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.023242 | 0.023242 | 0.023242 | 0.0 | 0.17 Other | | 0.8934 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 154 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 : 1168516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168516 -222.13651 -222.13651 56.033031 -150.1292 93.957924 224.27037 -222.13651 0 1168600 -222.13795 -222.13795 11.177481 17.511268 5.5051481 10.516027 -222.13795 0 1168700 -222.13797 -222.13797 -0.045546023 -0.043744852 -0.15469808 0.061804863 -222.13797 0 1168800 -222.13797 -222.13797 -0.034739362 -0.023376383 0.03246195 -0.11330365 -222.13797 0 1168900 -222.13797 -222.13797 9.6402058e-05 -0.00084418811 -0.00068116764 0.0018145619 -222.13797 0 1168903 -222.13797 -222.13797 -0.00054425063 0.00086781365 -0.0017813912 -0.00071917431 -222.13797 0 Loop time of 4.37107 on 1 procs for 387 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.136511901 -222.137967008 -222.137967008 Force two-norm initial, final = 0.641739 1.04416e-05 Force max component initial, final = 0.494895 3.93102e-06 Final line search alpha, max atom move = 1 3.93102e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6699 | 3.6699 | 3.6699 | 0.0 | 83.96 Neigh | 0.27495 | 0.27495 | 0.27495 | 0.0 | 6.29 Comm | 0.099716 | 0.099716 | 0.099716 | 0.0 | 2.28 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.02 Other | | 0.3255 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 1168903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168903 -222.08919 -222.08919 49.844237 -124.17891 76.369437 197.34219 -222.08919 0 1169000 -222.0903 -222.0903 -1.8876293 -2.1304543 -0.82567939 -2.7067542 -222.0903 0 1169100 -222.0903 -222.0903 0.052612974 -0.11910071 0.0037188937 0.27322074 -222.0903 0 1169200 -222.0903 -222.0903 -0.018078006 0.095273292 -0.22628004 0.076772729 -222.0903 0 1169300 -222.0903 -222.0903 0.013391984 -0.0032066238 0.061108757 -0.017726182 -222.0903 0 1169355 -222.0903 -222.0903 -0.001845386 -0.0019518936 -0.0023636733 -0.0012205912 -222.0903 0 Loop time of 4.97255 on 1 procs for 452 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.08919228 -222.090301233 -222.090301233 Force two-norm initial, final = 0.551408 1.037e-05 Force max component initial, final = 0.435538 5.21682e-06 Final line search alpha, max atom move = 1 5.21682e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3556 | 4.3556 | 4.3556 | 0.0 | 87.59 Neigh | 0.20472 | 0.20472 | 0.20472 | 0.0 | 4.12 Comm | 0.081489 | 0.081489 | 0.081489 | 0.0 | 1.64 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.02 Other | | 0.3296 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 1169355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169355 -222.05183 -222.05183 39.77998 -93.261967 57.194119 155.40779 -222.05183 0 1169400 -222.05249 -222.05249 -5.8900251 -18.497056 2.4439765 -1.6169959 -222.05249 0 1169500 -222.05252 -222.05252 0.97369013 1.7924037 -0.039684134 1.1683508 -222.05252 0 1169600 -222.05252 -222.05252 0.12105197 0.002461416 0.19308661 0.16760787 -222.05252 0 1169700 -222.05252 -222.05252 0.061026393 0.13060686 0.031923713 0.020548612 -222.05252 0 1169800 -222.05252 -222.05252 -0.0009834917 0.0091010573 -0.0052003365 -0.006851196 -222.05252 0 1169900 -222.05252 -222.05252 0.00070145584 0.0017442216 0.001979381 -0.0016192351 -222.05252 0 1170000 -222.05252 -222.05252 0.0004399421 -0.0021994115 0.0025537019 0.00096553598 -222.05252 0 1170100 -222.05252 -222.05252 1.7352792e-07 -1.1435431e-06 2.6513401e-06 -9.8721327e-07 -222.05252 0 1170200 -222.05252 -222.05252 -2.320388e-08 -2.5356883e-08 -3.5600273e-08 -8.6544834e-09 -222.05252 0 1170223 -222.05252 -222.05252 3.0277499e-09 2.7006568e-09 6.9175688e-09 -5.3497608e-10 -222.05252 0 Loop time of 9.39673 on 1 procs for 868 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.051832318 -222.05251546 -222.05251546 Force two-norm initial, final = 0.427381 1.66463e-11 Force max component initial, final = 0.343034 1.52698e-11 Final line search alpha, max atom move = 1 1.52698e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1391 | 8.1391 | 8.1391 | 0.0 | 86.62 Neigh | 0.21277 | 0.21277 | 0.21277 | 0.0 | 2.26 Comm | 0.18168 | 0.18168 | 0.18168 | 0.0 | 1.93 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.018162 | 0.018162 | 0.018162 | 0.0 | 0.19 Other | | 0.8447 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1170223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170223 -222.02736 -222.02736 39.943069 -45.475311 42.428336 122.87618 -222.02736 0 1170300 -222.02772 -222.02772 0.58147798 1.6133511 -0.44242274 0.5735056 -222.02772 0 1170400 -222.02773 -222.02773 -0.33772788 -0.75239776 -0.50272214 0.24193625 -222.02773 0 1170500 -222.02773 -222.02773 -0.17835892 0.020453967 0.035018171 -0.59054891 -222.02773 0 1170600 -222.02773 -222.02773 -0.12875233 -0.44339083 -0.015137417 0.072271267 -222.02773 0 1170700 -222.02773 -222.02773 -0.017971781 -0.02777549 0.012001292 -0.038141145 -222.02773 0 1170716 -222.02773 -222.02773 0.001163201 0.0045078588 0.0023625195 -0.0033807754 -222.02773 0 Loop time of 5.39994 on 1 procs for 493 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.027360348 -222.027730358 -222.027730358 Force two-norm initial, final = 0.30928 1.82541e-05 Force max component initial, final = 0.271256 9.95306e-06 Final line search alpha, max atom move = 1 9.95306e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7107 | 4.7107 | 4.7107 | 0.0 | 87.24 Neigh | 0.20418 | 0.20418 | 0.20418 | 0.0 | 3.78 Comm | 0.12476 | 0.12476 | 0.12476 | 0.0 | 2.31 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.02 Other | | 0.359 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1170716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170716 -222.01775 -222.01775 30.947612 -0.90224199 27.698831 66.046246 -222.01775 0 1170800 -222.01787 -222.01787 0.84254288 0.62673855 0.69275729 1.2081328 -222.01787 0 1170900 -222.01787 -222.01787 0.34189841 -0.18667683 1.1559016 0.056470464 -222.01787 0 1171000 -222.01787 -222.01787 0.59954853 0.50813052 1.0252067 0.26530834 -222.01787 0 1171100 -222.01787 -222.01787 -0.32185407 -0.38135453 -0.39235791 -0.19184976 -222.01787 0 1171200 -222.01787 -222.01787 0.011660369 0.010395416 0.013005148 0.011580543 -222.01787 0 1171259 -222.01787 -222.01787 -0.00083514526 -0.00033444951 -0.0023013506 0.00013036427 -222.01787 0 Loop time of 5.84374 on 1 procs for 543 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.017751336 -222.01787178 -222.01787178 Force two-norm initial, final = 0.161023 1.1049e-05 Force max component initial, final = 0.145819 5.08128e-06 Final line search alpha, max atom move = 1 5.08128e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2953 | 5.2953 | 5.2953 | 0.0 | 90.62 Neigh | 0.17757 | 0.17757 | 0.17757 | 0.0 | 3.04 Comm | 0.045214 | 0.045214 | 0.045214 | 0.0 | 0.77 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.02 Other | | 0.3241 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1171259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171259 -222.02227 -222.02227 -11.403358 -1.7634439 -12.394092 -20.052538 -222.02227 0 1171300 -222.02229 -222.02229 1.0183362 -1.9085271 2.3833767 2.580159 -222.02229 0 1171400 -222.02229 -222.02229 -0.35179585 -0.28476528 -0.44069027 -0.329932 -222.02229 0 1171500 -222.02229 -222.02229 0.3914499 0.41583544 0.16311318 0.59540109 -222.02229 0 1171600 -222.02229 -222.02229 -0.1604261 -0.15508632 -0.15844978 -0.1677422 -222.02229 0 1171700 -222.02229 -222.02229 0.057554602 -0.20101744 0.11871558 0.25496567 -222.02229 0 1171800 -222.02229 -222.02229 0.0013188864 0.0012420972 0.00075840859 0.0019561534 -222.02229 0 1171900 -222.02229 -222.02229 0.0013434528 0.002302238 0.0026404282 -0.00091230774 -222.02229 0 1172000 -222.02229 -222.02229 -7.8615052e-05 -8.4584478e-05 -8.4197242e-05 -6.7063435e-05 -222.02229 0 1172100 -222.02229 -222.02229 -8.9856796e-08 -1.3428029e-07 -1.2768614e-07 -7.6039524e-09 -222.02229 0 1172133 -222.02229 -222.02229 1.9011878e-09 1.6808245e-09 4.6653214e-09 -6.4258246e-10 -222.02229 0 Loop time of 9.14379 on 1 procs for 874 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.022273895 -222.022294414 -222.022294414 Force two-norm initial, final = 0.0540096 1.86619e-11 Force max component initial, final = 0.044276 1.03008e-11 Final line search alpha, max atom move = 1 1.03008e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0215 | 8.0215 | 8.0215 | 0.0 | 87.73 Neigh | 0.045762 | 0.045762 | 0.045762 | 0.0 | 0.50 Comm | 0.13176 | 0.13176 | 0.13176 | 0.0 | 1.44 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.0018399 | 0.0018399 | 0.0018399 | 0.0 | 0.02 Other | | 0.9426 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 8 Dangerous builds = 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 : 1172133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172133 -222.04097 -222.04097 -26.242094 32.04672 -33.03176 -77.741244 -222.04097 0 1172200 -222.04113 -222.04113 -0.29793621 -1.5457435 2.0271949 -1.37526 -222.04113 0 1172300 -222.04114 -222.04114 -1.3468876 -1.9491889 -1.9792025 -0.11227145 -222.04114 0 1172400 -222.04114 -222.04114 -0.59096247 -1.2592015 -0.66293204 0.14924617 -222.04114 0 1172500 -222.04114 -222.04114 -0.89428048 -1.8679482 -1.4824987 0.66760547 -222.04114 0 1172600 -222.04114 -222.04114 -0.011435085 -0.023935847 -0.029749417 0.019380011 -222.04114 0 1172655 -222.04114 -222.04114 -0.0029324119 -0.001182576 -0.0050968689 -0.0025177908 -222.04114 0 Loop time of 5.56912 on 1 procs for 522 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.040965537 -222.041139099 -222.041139099 Force two-norm initial, final = 0.203522 1.84981e-05 Force max component initial, final = 0.171648 1.12532e-05 Final line search alpha, max atom move = 1 1.12532e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9528 | 4.9528 | 4.9528 | 0.0 | 88.93 Neigh | 0.09819 | 0.09819 | 0.09819 | 0.0 | 1.76 Comm | 0.11984 | 0.11984 | 0.11984 | 0.0 | 2.15 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.021371 | 0.021371 | 0.021371 | 0.0 | 0.38 Other | | 0.3767 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1172655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172655 -222.07258 -222.07258 -32.454524 75.726595 -45.48507 -127.6051 -222.07258 0 1172700 -222.07303 -222.07303 -0.54297807 0.54365912 -1.6160513 -0.556542 -222.07303 0 1172800 -222.07305 -222.07305 0.52929181 -0.54292025 3.2476474 -1.1168517 -222.07305 0 1172900 -222.07305 -222.07305 -0.75711936 -1.4544812 -0.027319308 -0.78955759 -222.07305 0 1173000 -222.07306 -222.07306 0.411889 -0.28985929 0.61681123 0.90871507 -222.07306 0 1173100 -222.07306 -222.07306 -0.17532939 -0.16922975 0.016528353 -0.37328678 -222.07306 0 1173200 -222.07306 -222.07306 -0.03681077 -0.0051143163 -0.11328997 0.0079719749 -222.07306 0 1173300 -222.07306 -222.07306 -0.013140703 -0.022317327 -0.025851921 0.0087471381 -222.07306 0 1173400 -222.07306 -222.07306 0.00088768625 -0.0086548653 0.010476542 0.00084138181 -222.07306 0 1173500 -222.07306 -222.07306 6.3738191e-07 2.1451381e-06 1.1998124e-06 -1.4328048e-06 -222.07306 0 1173600 -222.07306 -222.07306 5.4903789e-08 5.6024857e-07 -4.892895e-08 -3.4660825e-07 -222.07306 0 1173672 -222.07306 -222.07306 -3.4361069e-09 -6.7487945e-09 -1.0915209e-08 7.3556824e-09 -222.07306 0 Loop time of 10.9255 on 1 procs for 1017 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 = -222.072580532 -222.073055561 -222.073055561 Force two-norm initial, final = 0.349046 3.30085e-11 Force max component initial, final = 0.281724 2.40976e-11 Final line search alpha, max atom move = 1 2.40976e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6128 | 9.6128 | 9.6128 | 0.0 | 87.98 Neigh | 0.4221 | 0.4221 | 0.4221 | 0.0 | 3.86 Comm | 0.19407 | 0.19407 | 0.19407 | 0.0 | 1.78 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0021837 | 0.0021837 | 0.0021837 | 0.0 | 0.02 Other | | 0.694 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173672 -222.11508 -222.11508 -43.047924 106.26561 -63.715078 -171.69431 -222.11508 0 1173700 -222.11587 -222.11587 5.9728974 -3.3366399 10.756426 10.498906 -222.11587 0 1173800 -222.11596 -222.11596 -0.26980249 2.6116105 -2.2664015 -1.1546165 -222.11596 0 1173900 -222.11596 -222.11596 0.54167932 0.60171656 1.1293828 -0.10606146 -222.11596 0 1174000 -222.11596 -222.11596 -0.055320306 -0.088878184 -0.038152227 -0.038930507 -222.11596 0 1174047 -222.11596 -222.11596 0.001639716 -0.012438475 0.0065699207 0.010787703 -222.11596 0 Loop time of 4.1908 on 1 procs for 375 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.115084899 -222.115958516 -222.115958516 Force two-norm initial, final = 0.475981 5.6807e-05 Force max component initial, final = 0.379028 2.74512e-05 Final line search alpha, max atom move = 1 2.74512e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5358 | 3.5358 | 3.5358 | 0.0 | 84.37 Neigh | 0.16701 | 0.16701 | 0.16701 | 0.0 | 3.99 Comm | 0.2188 | 0.2188 | 0.2188 | 0.0 | 5.22 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.02 Other | | 0.2682 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 56 Dangerous builds = 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 : 1174047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174047 -222.16568 -222.16568 -50.471052 132.74048 -80.682302 -203.47134 -222.16568 0 1174100 -222.16689 -222.16689 -1.8900695 -0.58676086 0.64528956 -5.7287373 -222.16689 0 1174200 -222.16694 -222.16694 -0.1197347 0.037542619 -0.22013997 -0.17660676 -222.16694 0 1174300 -222.16694 -222.16694 -0.039179775 -0.063799466 0.26760965 -0.32134951 -222.16694 0 1174400 -222.16694 -222.16694 0.0065332618 0.14304902 -0.070840145 -0.052609093 -222.16694 0 1174500 -222.16694 -222.16694 0.00051384899 0.00078337746 0.00026781477 0.00049035474 -222.16694 0 1174568 -222.16694 -222.16694 7.7290765e-06 1.3702644e-05 1.9542337e-06 7.5303522e-06 -222.16694 0 Loop time of 5.73775 on 1 procs for 521 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 = -222.165684342 -222.16693891 -222.16693891 Force two-norm initial, final = 0.57512 3.48091e-08 Force max component initial, final = 0.449124 3.02354e-08 Final line search alpha, max atom move = 1 3.02354e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0616 | 5.0616 | 5.0616 | 0.0 | 88.22 Neigh | 0.14115 | 0.14115 | 0.14115 | 0.0 | 2.46 Comm | 0.098326 | 0.098326 | 0.098326 | 0.0 | 1.71 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.02 Other | | 0.4353 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174568 -222.22097 -222.22097 -40.689249 172.85335 -95.63055 -199.29055 -222.22097 0 1174600 -222.22224 -222.22224 39.582748 52.920736 -11.84255 77.670057 -222.22224 0 1174700 -222.22233 -222.22233 0.39718828 -0.69851521 4.5594182 -2.6693381 -222.22233 0 1174800 -222.22234 -222.22234 -0.072131345 1.0915565 -1.029871 -0.27807954 -222.22234 0 1174900 -222.22234 -222.22234 0.9329793 -0.14427765 0.75309231 2.1901232 -222.22234 0 1175000 -222.22234 -222.22234 -0.12046003 -0.33265619 -0.020253442 -0.0084704642 -222.22234 0 1175035 -222.22234 -222.22234 0.0097243881 0.0037485658 0.0097224301 0.015702168 -222.22234 0 Loop time of 5.38286 on 1 procs for 467 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.220970337 -222.22234326 -222.22234326 Force two-norm initial, final = 0.629617 5.40988e-05 Force max component initial, final = 0.439833 3.46586e-05 Final line search alpha, max atom move = 1 3.46586e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2973 | 4.2973 | 4.2973 | 0.0 | 79.83 Neigh | 0.54546 | 0.54546 | 0.54546 | 0.0 | 10.13 Comm | 0.18819 | 0.18819 | 0.18819 | 0.0 | 3.50 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.02 Other | | 0.3507 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1175035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175035 -222.27577 -222.27577 -53.474604 178.26218 -122.46655 -216.21944 -222.27577 0 1175100 -222.27723 -222.27723 0.069987731 0.6349518 4.8047108 -5.2296994 -222.27723 0 1175200 -222.27727 -222.27727 1.0536838 1.3894528 1.9902956 -0.21869705 -222.27727 0 1175300 -222.27728 -222.27728 -0.17432142 -0.76072011 -0.11114081 0.34889665 -222.27728 0 1175400 -222.27728 -222.27728 -0.048121238 0.56155787 -0.061669684 -0.6442519 -222.27728 0 1175500 -222.27728 -222.27728 -0.023595877 -0.0022226449 -0.062206276 -0.0063587094 -222.27728 0 1175600 -222.27728 -222.27728 3.143524e-05 -4.0499572e-05 -0.00029928525 0.00043409054 -222.27728 0 1175700 -222.27728 -222.27728 4.817921e-06 -9.5416609e-06 1.0967218e-05 1.3028206e-05 -222.27728 0 1175800 -222.27728 -222.27728 -1.590734e-07 -5.2082746e-07 1.9586188e-07 -1.5225462e-07 -222.27728 0 1175900 -222.27728 -222.27728 -5.0119615e-09 -5.9707196e-09 -7.8311515e-09 -1.2340135e-09 -222.27728 0 1175965 -222.27728 -222.27728 -6.8214585e-09 -1.2035127e-08 3.8221062e-10 -8.8114593e-09 -222.27728 0 Loop time of 10.0553 on 1 procs for 930 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 = -222.275768989 -222.277278065 -222.277278065 Force two-norm initial, final = 0.684483 3.3341e-11 Force max component initial, final = 0.47714 2.65462e-11 Final line search alpha, max atom move = 1 2.65462e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.691 | 8.691 | 8.691 | 0.0 | 86.43 Neigh | 0.39657 | 0.39657 | 0.39657 | 0.0 | 3.94 Comm | 0.29815 | 0.29815 | 0.29815 | 0.0 | 2.97 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.022326 | 0.022326 | 0.022326 | 0.0 | 0.22 Other | | 0.6469 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1175965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175965 -222.32357 -222.32357 -59.662717 157.74522 -129.36662 -207.36674 -222.32357 0 1176000 -222.32477 -222.32477 -15.979778 -39.635525 -27.69603 19.392222 -222.32477 0 1176100 -222.32485 -222.32485 0.62736072 0.37858283 0.32714644 1.1763529 -222.32485 0 1176200 -222.32485 -222.32485 -0.10893197 -0.19450988 0.15705544 -0.28934147 -222.32485 0 1176300 -222.32485 -222.32485 -0.029628911 -0.035323122 -0.079220614 0.025657004 -222.32485 0 1176400 -222.32485 -222.32485 -0.00027523821 0.0024155633 -0.002698218 -0.00054305999 -222.32485 0 1176444 -222.32485 -222.32485 -0.00037628381 -0.00032847973 -0.00028362076 -0.00051675096 -222.32485 0 Loop time of 5.31024 on 1 procs for 479 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 = -222.323566583 -222.324853024 -222.324853024 Force two-norm initial, final = 0.649888 1.52709e-06 Force max component initial, final = 0.457539 1.14027e-06 Final line search alpha, max atom move = 1 1.14027e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5957 | 4.5957 | 4.5957 | 0.0 | 86.54 Neigh | 0.26228 | 0.26228 | 0.26228 | 0.0 | 4.94 Comm | 0.1864 | 0.1864 | 0.1864 | 0.0 | 3.51 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.02 Other | | 0.2646 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1176444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176444 -222.35665 -222.35665 -31.113918 156.03121 -122.03461 -127.33834 -222.35665 0 1176500 -222.35722 -222.35722 -1.3404844 -2.3397393 -1.7185119 0.036798075 -222.35722 0 1176600 -222.35724 -222.35724 -0.12121663 -0.5038102 -0.21506268 0.35522298 -222.35724 0 1176700 -222.35724 -222.35724 0.021975622 0.068592435 0.37724001 -0.37990558 -222.35724 0 1176800 -222.35724 -222.35724 0.17487128 0.22009331 -0.46266428 0.76718481 -222.35724 0 1176900 -222.35724 -222.35724 -4.5858939e-06 -0.00031075436 0.0018478507 -0.001550854 -222.35724 0 1177000 -222.35724 -222.35724 0.00014154156 0.00022981497 3.1570942e-05 0.00016323878 -222.35724 0 1177100 -222.35724 -222.35724 -1.6629922e-08 -2.5482284e-09 -4.4039257e-08 -3.3022816e-09 -222.35724 0 1177200 -222.35724 -222.35724 -7.2867593e-10 -1.9649619e-10 -1.0077965e-08 8.0884338e-09 -222.35724 0 1177235 -222.35724 -222.35724 8.0384832e-10 1.1558154e-09 5.8552579e-10 6.7020375e-10 -222.35724 0 Loop time of 8.57898 on 1 procs for 791 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 = -222.356651046 -222.357244193 -222.357244193 Force two-norm initial, final = 0.524056 3.59117e-12 Force max component initial, final = 0.344218 2.54887e-12 Final line search alpha, max atom move = 1 2.54887e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3631 | 7.3631 | 7.3631 | 0.0 | 85.83 Neigh | 0.25009 | 0.25009 | 0.25009 | 0.0 | 2.92 Comm | 0.26969 | 0.26969 | 0.26969 | 0.0 | 3.14 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0016098 | 0.0016098 | 0.0016098 | 0.0 | 0.02 Other | | 0.6942 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1177235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177235 -222.36621 -222.36621 -21.783898 117.55855 -123.26104 -59.649209 -222.36621 0 1177300 -222.36636 -222.36636 1.230821 -0.39577442 2.067747 2.0204905 -222.36636 0 1177400 -222.36636 -222.36636 -0.57541708 -2.4244922 0.024170791 0.67407015 -222.36636 0 1177500 -222.36636 -222.36636 0.87188982 0.93609583 1.4019102 0.27766345 -222.36636 0 1177600 -222.36636 -222.36636 -0.60585947 -0.63164125 -1.5324164 0.34647922 -222.36636 0 1177700 -222.36636 -222.36636 0.11626591 0.019846794 0.20516974 0.12378121 -222.36636 0 1177800 -222.36636 -222.36636 0.042512084 0.030080928 0.015031893 0.08242343 -222.36636 0 1177900 -222.36636 -222.36636 0.0024241858 0.0086867489 0.00091233578 -0.0023265273 -222.36636 0 1178000 -222.36636 -222.36636 -1.190668e-05 -0.0018091015 0.0012556597 0.00051772178 -222.36636 0 1178100 -222.36636 -222.36636 -2.5323387e-08 -7.5737274e-07 -1.1515204e-06 1.832923e-06 -222.36636 0 1178200 -222.36636 -222.36636 3.5646021e-08 3.1905266e-08 5.4899343e-08 2.0133454e-08 -222.36636 0 1178265 -222.36636 -222.36636 -6.884556e-10 -6.3085643e-10 2.0611354e-10 -1.6406239e-09 -222.36636 0 Loop time of 10.8597 on 1 procs for 1030 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.366210431 -222.366362271 -222.366362271 Force two-norm initial, final = 0.399069 5.10244e-12 Force max component initial, final = 0.271903 3.61912e-12 Final line search alpha, max atom move = 1 3.61912e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.607 | 9.607 | 9.607 | 0.0 | 88.46 Neigh | 0.094862 | 0.094862 | 0.094862 | 0.0 | 0.87 Comm | 0.32701 | 0.32701 | 0.32701 | 0.0 | 3.01 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0020952 | 0.0020952 | 0.0020952 | 0.0 | 0.02 Other | | 0.8284 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 26 Dangerous builds = 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 : 1178265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178265 -222.34845 -222.34845 31.984598 140.89273 -132.99744 88.058504 -222.34845 0 1178300 -222.34874 -222.34874 5.6706366 3.4685288 6.4717569 7.0716241 -222.34874 0 1178400 -222.34876 -222.34876 -0.74733312 -0.091357579 -1.5579216 -0.59272023 -222.34876 0 1178500 -222.34876 -222.34876 0.39317157 -0.085152267 0.30153399 0.96313299 -222.34876 0 1178600 -222.34876 -222.34876 0.043490128 -0.010114322 0.02921347 0.11137124 -222.34876 0 1178700 -222.34876 -222.34876 0.011892595 0.026784334 0.0091646765 -0.00027122596 -222.34876 0 1178800 -222.34876 -222.34876 0.00069630782 0.0016922832 -0.0035869368 0.0039835771 -222.34876 0 1178900 -222.34876 -222.34876 -0.00010508242 0.00025051041 -0.00025809092 -0.00030766677 -222.34876 0 1179000 -222.34876 -222.34876 -9.2960324e-05 -9.1809551e-05 -9.2698905e-05 -9.4372517e-05 -222.34876 0 1179100 -222.34876 -222.34876 7.8516476e-08 9.200284e-08 6.7065661e-09 1.3684002e-07 -222.34876 0 1179200 -222.34876 -222.34876 1.3001905e-09 2.898401e-12 3.1128548e-09 7.8481819e-10 -222.34876 0 1179238 -222.34876 -222.34876 -1.4928693e-09 -2.6262229e-09 -9.8543904e-10 -8.6694598e-10 -222.34876 0 Loop time of 10.4545 on 1 procs for 973 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 = -222.34845318 -222.34876121 -222.34876121 Force two-norm initial, final = 0.471516 6.81182e-12 Force max component initial, final = 0.31078 5.79203e-12 Final line search alpha, max atom move = 1 5.79203e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9681 | 8.9681 | 8.9681 | 0.0 | 85.78 Neigh | 0.30261 | 0.30261 | 0.30261 | 0.0 | 2.89 Comm | 0.25783 | 0.25783 | 0.25783 | 0.0 | 2.47 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0020278 | 0.0020278 | 0.0020278 | 0.0 | 0.02 Other | | 0.9236 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179238 -222.30196 -222.30196 46.317054 43.298015 -88.495442 184.14859 -222.30196 0 1179300 -222.30298 -222.30298 -8.5858926 -2.4977413 -14.323347 -8.9365895 -222.30298 0 1179400 -222.30301 -222.30301 -0.049126029 -0.28917786 0.02017304 0.12162673 -222.30301 0 1179500 -222.30301 -222.30301 0.17216524 -0.21322066 0.14025097 0.58946543 -222.30301 0 1179600 -222.30301 -222.30301 0.011123151 0.019842665 0.03867128 -0.02514449 -222.30301 0 1179700 -222.30301 -222.30301 -0.0066180399 -0.0027864118 -0.0092309699 -0.0078367382 -222.30301 0 1179800 -222.30301 -222.30301 -1.4702261e-06 -1.9119265e-06 -1.9761741e-05 1.7262989e-05 -222.30301 0 1179869 -222.30301 -222.30301 -6.320679e-06 -7.7287533e-07 -6.5874148e-06 -1.1601747e-05 -222.30301 0 Loop time of 6.94445 on 1 procs for 631 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.301959593 -222.303008889 -222.303008889 Force two-norm initial, final = 0.471682 3.09872e-08 Force max component initial, final = 0.406224 2.55906e-08 Final line search alpha, max atom move = 1 2.55906e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8444 | 5.8444 | 5.8444 | 0.0 | 84.16 Neigh | 0.35983 | 0.35983 | 0.35983 | 0.0 | 5.18 Comm | 0.20939 | 0.20939 | 0.20939 | 0.0 | 3.02 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.022723 | 0.022723 | 0.022723 | 0.0 | 0.33 Other | | 0.5079 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179869 -222.22866 -222.22866 73.371205 6.057513 -84.747217 298.80332 -222.22866 0 1179900 -222.23098 -222.23098 12.6759 22.891006 21.539145 -6.4024506 -222.23098 0 1180000 -222.23124 -222.23124 2.1773064 3.1420765 2.6086834 0.78115921 -222.23124 0 1180100 -222.23124 -222.23124 0.86173531 -0.14510112 1.540582 1.189725 -222.23124 0 1180200 -222.23125 -222.23125 0.48068293 0.57849119 -0.16876145 1.0323191 -222.23125 0 1180300 -222.23125 -222.23125 -0.018720917 0.041132068 -0.056444761 -0.040850058 -222.23125 0 1180400 -222.23125 -222.23125 -0.012285112 0.0053205361 0.014900406 -0.057076279 -222.23125 0 1180500 -222.23125 -222.23125 -0.00099544925 0.0003062352 0.0058924262 -0.0091850092 -222.23125 0 1180600 -222.23125 -222.23125 -2.0389201e-05 -0.00069917124 0.00024290064 0.00039510299 -222.23125 0 1180700 -222.23125 -222.23125 5.3762629e-09 1.7195096e-07 3.2381801e-08 -1.8820397e-07 -222.23125 0 1180800 -222.23125 -222.23125 -2.1680542e-09 -3.6952269e-10 -2.4559257e-09 -3.6787143e-09 -222.23125 0 1180899 -222.23125 -222.23125 -6.9824058e-10 -9.9049726e-10 -5.5871666e-10 -5.4550783e-10 -222.23125 0 Loop time of 11.0227 on 1 procs for 1030 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 = -222.228661571 -222.231246749 -222.231246749 Force two-norm initial, final = 0.703954 3.22642e-12 Force max component initial, final = 0.659224 2.18576e-12 Final line search alpha, max atom move = 1 2.18576e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5185 | 9.5185 | 9.5185 | 0.0 | 86.35 Neigh | 0.30186 | 0.30186 | 0.30186 | 0.0 | 2.74 Comm | 0.33486 | 0.33486 | 0.33486 | 0.0 | 3.04 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.059821 | 0.059821 | 0.059821 | 0.0 | 0.54 Other | | 0.8074 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180899 -222.13337 -222.13337 97.394977 -37.985479 -66.114382 396.28479 -222.13337 0 1180900 -222.13361 -222.13361 -64.4272 -68.984755 -71.569918 -52.726927 -222.13361 0 1181000 -222.13771 -222.13771 -0.63266359 -0.15258385 -0.49200473 -1.2534022 -222.13771 0 1181100 -222.13772 -222.13772 -0.027589359 -0.18806854 0.33268009 -0.22737962 -222.13772 0 1181200 -222.13772 -222.13772 0.18394445 0.79297974 0.30318063 -0.54432701 -222.13772 0 1181300 -222.13772 -222.13772 0.27136585 0.057934208 0.36285587 0.39330747 -222.13772 0 1181400 -222.13772 -222.13772 0.024312893 0.016362614 0.04682035 0.0097557167 -222.13772 0 1181500 -222.13772 -222.13772 0.0052808779 0.0016944917 0.010561836 0.0035863056 -222.13772 0 1181600 -222.13772 -222.13772 0.00022104342 8.9450344e-05 0.00060751471 -3.3834783e-05 -222.13772 0 1181700 -222.13772 -222.13772 -2.5887488e-08 -3.7644154e-08 -1.1861078e-08 -2.8157232e-08 -222.13772 0 1181757 -222.13772 -222.13772 2.0253712e-09 1.5069591e-08 1.1674591e-09 -1.0160937e-08 -222.13772 0 Loop time of 9.43205 on 1 procs for 858 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.13337428 -222.137723329 -222.137723329 Force two-norm initial, final = 0.914966 4.23291e-11 Force max component initial, final = 0.874451 3.32657e-11 Final line search alpha, max atom move = 1 3.32657e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1372 | 8.1372 | 8.1372 | 0.0 | 86.27 Neigh | 0.49488 | 0.49488 | 0.49488 | 0.0 | 5.25 Comm | 0.19486 | 0.19486 | 0.19486 | 0.0 | 2.07 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.022141 | 0.022141 | 0.022141 | 0.0 | 0.23 Other | | 0.5827 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 116 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 : 1181757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181757 -222.02387 -222.02387 114.5813 -73.662331 -48.155555 465.56178 -222.02387 0 1181800 -222.02934 -222.02934 6.5608071 8.5147974 -11.39821 22.565834 -222.02934 0 1181900 -222.02964 -222.02964 0.22316272 0.98620866 1.4318066 -1.7485271 -222.02964 0 1182000 -222.02964 -222.02964 -0.39397054 -0.71959961 -0.29699609 -0.16531591 -222.02964 0 1182100 -222.02965 -222.02965 0.18632433 0.42190665 -0.65941342 0.79647978 -222.02965 0 1182200 -222.02965 -222.02965 -0.042907184 -0.1155857 -0.019806239 0.0066703881 -222.02965 0 1182300 -222.02965 -222.02965 -0.012239209 -0.086459955 0.036674104 0.013068226 -222.02965 0 1182400 -222.02965 -222.02965 0.005920881 -0.052558343 0.02122121 0.049099776 -222.02965 0 1182500 -222.02965 -222.02965 -3.1406413e-05 8.4495912e-05 -0.00013290724 -4.5807906e-05 -222.02965 0 1182600 -222.02965 -222.02965 -3.2021101e-07 -3.8483017e-06 -2.5596714e-06 5.4473401e-06 -222.02965 0 1182700 -222.02965 -222.02965 8.4102531e-09 3.7789989e-09 1.3986386e-08 7.465374e-09 -222.02965 0 1182732 -222.02965 -222.02965 2.4146485e-08 1.7658737e-08 1.1424949e-08 4.3355769e-08 -222.02965 0 Loop time of 10.6572 on 1 procs for 975 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.023866523 -222.029646993 -222.029646993 Force two-norm initial, final = 1.07382 1.06532e-10 Force max component initial, final = 1.02758 9.56769e-11 Final line search alpha, max atom move = 1 9.56769e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2506 | 9.2506 | 9.2506 | 0.0 | 86.80 Neigh | 0.34978 | 0.34978 | 0.34978 | 0.0 | 3.28 Comm | 0.30575 | 0.30575 | 0.30575 | 0.0 | 2.87 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.01829 | 0.01829 | 0.01829 | 0.0 | 0.17 Other | | 0.7324 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 118 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 : 1182732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182732 -221.90837 -221.90837 123.57071 -99.115374 -32.782733 502.61024 -221.90837 0 1182800 -221.91474 -221.91474 19.493574 -8.0173797 10.994787 55.503313 -221.91474 0 1182900 -221.91489 -221.91489 1.431222 5.3042635 1.3259577 -2.3365553 -221.91489 0 1183000 -221.91489 -221.91489 0.18476558 -0.33225515 0.42690001 0.45965188 -221.91489 0 1183100 -221.91489 -221.91489 -0.61736607 -0.76811126 -0.31677865 -0.7672083 -221.91489 0 1183200 -221.91489 -221.91489 0.026530899 0.010872101 0.037977249 0.030743346 -221.91489 0 1183300 -221.91489 -221.91489 -0.0074079001 -0.028449475 -0.016952454 0.023178229 -221.91489 0 1183307 -221.91489 -221.91489 -8.8388906e-05 0.0030059245 -0.001518079 -0.0017530123 -221.91489 0 Loop time of 6.54434 on 1 procs for 575 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 = -221.908372137 -221.914891496 -221.914891496 Force two-norm initial, final = 1.16279 1.76761e-05 Force max component initial, final = 1.10969 6.64028e-06 Final line search alpha, max atom move = 1 6.64028e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5153 | 5.5153 | 5.5153 | 0.0 | 84.28 Neigh | 0.45689 | 0.45689 | 0.45689 | 0.0 | 6.98 Comm | 0.17997 | 0.17997 | 0.17997 | 0.0 | 2.75 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.022608 | 0.022608 | 0.022608 | 0.0 | 0.35 Other | | 0.3693 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183307 -221.79385 -221.79385 124.9795 -113.47955 -20.563103 508.98115 -221.79385 0 1183400 -221.80028 -221.80028 -4.7242186 -6.7216115 -4.4434336 -3.0076109 -221.80028 0 1183500 -221.80035 -221.80035 -0.44377814 -0.2389695 -0.67014628 -0.42221863 -221.80035 0 1183600 -221.80035 -221.80035 0.11343193 -0.34826242 -0.13206249 0.82062071 -221.80035 0 1183700 -221.80035 -221.80035 -0.0045641751 -0.051037043 0.038220927 -0.00087640992 -221.80035 0 1183799 -221.80035 -221.80035 1.6173454e-05 -1.4321186e-05 1.5655953e-05 4.7185596e-05 -221.80035 0 Loop time of 5.70016 on 1 procs for 492 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 = -221.793846744 -221.800349863 -221.800349863 Force two-norm initial, final = 1.18156 7.87074e-07 Force max component initial, final = 1.12414 1.6299e-07 Final line search alpha, max atom move = 1 1.6299e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5237 | 4.5237 | 4.5237 | 0.0 | 79.36 Neigh | 0.5236 | 0.5236 | 0.5236 | 0.0 | 9.19 Comm | 0.1492 | 0.1492 | 0.1492 | 0.0 | 2.62 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.02 Other | | 0.5025 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1183799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183799 -221.83207 -221.83207 -39.946647 -15.948157 36.951179 -140.84296 -221.83207 0 1183800 -221.8321 -221.8321 20.846553 17.796426 34.857431 9.8858026 -221.8321 0 1183900 -221.83259 -221.83259 1.3089889 0.38525594 3.5857543 -0.044043476 -221.83259 0 1184000 -221.83261 -221.83261 -0.0034184158 -0.050572243 -0.061551202 0.1018682 -221.83261 0 1184100 -221.83261 -221.83261 -0.18032149 -0.049066956 -0.32794694 -0.16395057 -221.83261 0 1184200 -221.83261 -221.83261 -0.015116811 -0.23583253 0.0033985256 0.18708358 -221.83261 0 1184300 -221.83261 -221.83261 -0.0046403168 -0.0028981809 -0.0017367221 -0.0092860475 -221.83261 0 Loop time of 5.6547 on 1 procs for 501 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.832070816 -221.83260677 -221.83260677 Force two-norm initial, final = 0.33143 2.20735e-05 Force max component initial, final = 0.311178 2.05171e-05 Final line search alpha, max atom move = 1 2.05171e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6589 | 4.6589 | 4.6589 | 0.0 | 82.39 Neigh | 0.37396 | 0.37396 | 0.37396 | 0.0 | 6.61 Comm | 0.1019 | 0.1019 | 0.1019 | 0.0 | 1.80 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.02 Other | | 0.5188 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1184300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184300 -221.72166 -221.72166 108.54701 -137.74451 -7.7303341 471.11588 -221.72166 0 1184400 -221.72711 -221.72711 -4.2496068 -2.4813275 -6.2617033 -4.0057896 -221.72711 0 1184500 -221.72716 -221.72716 0.017198259 0.032846 -0.065188011 0.083936787 -221.72716 0 1184600 -221.72717 -221.72717 0.093410081 0.22710205 0.18090186 -0.12777366 -221.72717 0 1184700 -221.72717 -221.72717 0.11170291 -0.04077464 0.40299699 -0.027113617 -221.72717 0 1184800 -221.72717 -221.72717 -0.00030071253 0.018907347 0.010283479 -0.030092963 -221.72717 0 1184900 -221.72717 -221.72717 0.0023126136 -0.002117812 -0.00029978736 0.0093554403 -221.72717 0 1185000 -221.72717 -221.72717 -0.00010077969 -0.00011934369 4.419612e-05 -0.0002271915 -221.72717 0 1185078 -221.72717 -221.72717 -2.6395173e-10 -3.8670867e-09 5.5929656e-09 -2.5177342e-09 -221.72717 0 Loop time of 8.43995 on 1 procs for 778 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 = -221.721663678 -221.727165666 -221.727165666 Force two-norm initial, final = 1.11033 4.95259e-11 Force max component initial, final = 1.04076 1.23587e-11 Final line search alpha, max atom move = 1 1.23587e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1492 | 7.1492 | 7.1492 | 0.0 | 84.71 Neigh | 0.45715 | 0.45715 | 0.45715 | 0.0 | 5.42 Comm | 0.26419 | 0.26419 | 0.26419 | 0.0 | 3.13 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.021906 | 0.021906 | 0.021906 | 0.0 | 0.26 Other | | 0.5473 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1185078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185078 -221.62651 -221.62651 92.176238 -133.17564 -5.5163746 415.22073 -221.62651 0 1185100 -221.63042 -221.63042 -36.268054 -44.420937 -16.107277 -48.275948 -221.63042 0 1185200 -221.63093 -221.63093 4.0721601 5.1190244 11.013003 -3.9155471 -221.63093 0 1185300 -221.63094 -221.63094 -0.50272443 -2.4710763 1.8548923 -0.89198928 -221.63094 0 1185400 -221.63094 -221.63094 -0.082049553 -0.10406608 0.062982942 -0.20506552 -221.63094 0 1185500 -221.63094 -221.63094 -0.15680449 -0.14767799 -0.13291156 -0.18982391 -221.63094 0 1185600 -221.63094 -221.63094 0.028190195 -0.00050290289 0.031343227 0.053730261 -221.63094 0 1185700 -221.63094 -221.63094 -0.022423381 -0.014589879 0.013003855 -0.06568412 -221.63094 0 1185743 -221.63094 -221.63094 0.0019601628 -0.0025100984 -0.00034903369 0.0087396204 -221.63094 0 Loop time of 7.3169 on 1 procs for 665 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 = -221.626511968 -221.630942327 -221.630942327 Force two-norm initial, final = 0.987663 3.50106e-05 Force max component initial, final = 0.917575 1.93111e-05 Final line search alpha, max atom move = 1 1.93111e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3358 | 6.3358 | 6.3358 | 0.0 | 86.59 Neigh | 0.26957 | 0.26957 | 0.26957 | 0.0 | 3.68 Comm | 0.13282 | 0.13282 | 0.13282 | 0.0 | 1.82 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.02 Other | | 0.5771 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1185743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185743 -221.54349 -221.54349 79.269911 -122.36615 -2.6536713 362.82955 -221.54349 0 1185800 -221.54672 -221.54672 -16.027201 3.0370709 -23.674244 -27.444429 -221.54672 0 1185900 -221.54685 -221.54685 0.03531104 4.2601459 -2.2705992 -1.8836136 -221.54685 0 1186000 -221.54685 -221.54685 -0.12760245 0.37945813 -0.16951489 -0.5927506 -221.54685 0 1186100 -221.54685 -221.54685 0.0084109822 0.054560861 0.5618122 -0.59114011 -221.54685 0 1186200 -221.54685 -221.54685 0.039618872 -0.021973178 0.044416211 0.096413583 -221.54685 0 1186300 -221.54685 -221.54685 0.072036855 0.03707616 0.079341197 0.099693208 -221.54685 0 1186400 -221.54685 -221.54685 0.031327211 0.025151537 0.043610955 0.025219141 -221.54685 0 1186500 -221.54685 -221.54685 0.036996744 0.014182371 0.065191712 0.03161615 -221.54685 0 1186600 -221.54685 -221.54685 -0.00022296311 6.7358205e-05 -0.00047445405 -0.00026179348 -221.54685 0 1186700 -221.54685 -221.54685 1.898837e-06 -5.8723042e-05 -4.0033064e-05 0.00010445262 -221.54685 0 1186738 -221.54685 -221.54685 -7.975887e-06 -1.3964842e-05 -1.8740332e-06 -8.0887858e-06 -221.54685 0 Loop time of 10.7769 on 1 procs for 995 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 = -221.543492011 -221.546849356 -221.546849356 Force two-norm initial, final = 0.867138 3.66038e-08 Force max component initial, final = 0.802029 3.08818e-08 Final line search alpha, max atom move = 1 3.08818e-08 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4661 | 9.4661 | 9.4661 | 0.0 | 87.84 Neigh | 0.37437 | 0.37437 | 0.37437 | 0.0 | 3.47 Comm | 0.33001 | 0.33001 | 0.33001 | 0.0 | 3.06 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.022626 | 0.022626 | 0.022626 | 0.0 | 0.21 Other | | 0.5835 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 89 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186738 -221.47459 -221.47459 77.571893 -92.673295 4.0193955 321.36958 -221.47459 0 1186800 -221.47699 -221.47699 14.553287 12.207604 25.865383 5.5868737 -221.47699 0 1186900 -221.47707 -221.47707 -0.88325556 -0.96005593 -2.1663881 0.47667729 -221.47707 0 1187000 -221.47708 -221.47708 -0.0062552254 -0.031354055 0.053164959 -0.040576581 -221.47708 0 1187100 -221.47708 -221.47708 -0.2976944 -0.054780151 -0.53341257 -0.30489048 -221.47708 0 1187200 -221.47708 -221.47708 -0.024086768 -0.029602034 -0.027312311 -0.01534596 -221.47708 0 1187300 -221.47708 -221.47708 -0.035967423 -0.0095352337 -0.027757758 -0.070609276 -221.47708 0 1187400 -221.47708 -221.47708 -0.017788863 0.0023933255 -0.011567469 -0.044192445 -221.47708 0 1187500 -221.47708 -221.47708 -0.0021305762 -0.0071151387 0.0012933125 -0.00056990244 -221.47708 0 1187600 -221.47708 -221.47708 -2.7832726e-08 -1.8874086e-07 1.6553497e-07 -6.0292281e-08 -221.47708 0 1187700 -221.47708 -221.47708 4.0853329e-09 7.3415596e-09 8.0446529e-09 -3.1302139e-09 -221.47708 0 1187800 -221.47708 -221.47708 4.4771138e-11 -4.0266343e-10 9.8612621e-10 -4.4914938e-10 -221.47708 0 1187825 -221.47708 -221.47708 -1.7497833e-10 -2.9834419e-10 -2.3859817e-10 1.2007346e-11 -221.47708 0 Loop time of 11.6334 on 1 procs for 1087 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.474594192 -221.477075498 -221.477075498 Force two-norm initial, final = 0.756428 2.14689e-12 Force max component initial, final = 0.710563 6.5989e-13 Final line search alpha, max atom move = 1 6.5989e-13 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.009 | 10.009 | 10.009 | 0.0 | 86.04 Neigh | 0.41035 | 0.41035 | 0.41035 | 0.0 | 3.53 Comm | 0.28573 | 0.28573 | 0.28573 | 0.0 | 2.46 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.01842 | 0.01842 | 0.01842 | 0.0 | 0.16 Other | | 0.9097 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 89 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 : 1187825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187825 -221.42091 -221.42091 54.061818 -85.154687 -0.56678704 247.90693 -221.42091 0 1187900 -221.42236 -221.42236 0.23910305 -1.4871754 1.712046 0.49243853 -221.42236 0 1188000 -221.42239 -221.42239 -1.1665734 -1.946246 -1.9181178 0.36464369 -221.42239 0 1188100 -221.42239 -221.42239 -0.39919057 -0.88767415 -0.78078031 0.47088273 -221.42239 0 1188200 -221.42239 -221.42239 0.26629959 0.40053468 0.56205782 -0.16369374 -221.42239 0 1188300 -221.42239 -221.42239 0.13826498 0.19249701 -0.27392967 0.49622761 -221.42239 0 1188400 -221.42239 -221.42239 0.039153085 0.23354933 0.047460118 -0.16355019 -221.42239 0 1188500 -221.42239 -221.42239 -0.0094426575 0.060424346 0.16584508 -0.2545974 -221.42239 0 1188600 -221.42239 -221.42239 0.033673363 0.053483091 -0.00030192608 0.047838924 -221.42239 0 1188700 -221.42239 -221.42239 0.00072448821 0.0011174977 0.0008526599 0.00020330704 -221.42239 0 1188800 -221.42239 -221.42239 8.7746874e-06 4.3729431e-05 1.6863952e-07 -1.7574009e-05 -221.42239 0 1188886 -221.42239 -221.42239 -7.7159186e-09 9.0726817e-07 -1.1366629e-06 2.0624701e-07 -221.42239 0 Loop time of 11.3756 on 1 procs for 1061 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 = -221.420912857 -221.422392142 -221.422392142 Force two-norm initial, final = 0.592361 8.40728e-09 Force max component initial, final = 0.548269 2.51418e-09 Final line search alpha, max atom move = 1 2.51418e-09 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9764 | 9.9764 | 9.9764 | 0.0 | 87.70 Neigh | 0.43309 | 0.43309 | 0.43309 | 0.0 | 3.81 Comm | 0.22364 | 0.22364 | 0.22364 | 0.0 | 1.97 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.002063 | 0.002063 | 0.002063 | 0.0 | 0.02 Other | | 0.74 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 1188886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188886 -221.38352 -221.38352 35.594698 -64.276806 -1.7436797 172.80458 -221.38352 0 1188900 -221.38412 -221.38412 25.398406 4.2288152 38.571751 33.394652 -221.38412 0 1189000 -221.38423 -221.38423 -0.28654627 -0.0035268202 -0.17690863 -0.67920336 -221.38423 0 1189100 -221.38424 -221.38424 0.22432017 -0.07453273 0.52689281 0.22060041 -221.38424 0 1189200 -221.38424 -221.38424 0.017374728 0.050902301 -0.032690532 0.033912414 -221.38424 0 1189300 -221.38424 -221.38424 8.7994804e-05 1.4583836e-05 -0.0029386125 0.0031880131 -221.38424 0 1189400 -221.38424 -221.38424 -5.3731545e-05 0.00066302779 -0.0013171061 0.00049288368 -221.38424 0 1189404 -221.38424 -221.38424 -0.00026339227 -0.00074215126 0.00056454093 -0.0006125665 -221.38424 0 Loop time of 5.60583 on 1 procs for 518 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 = -221.383518032 -221.384235747 -221.384235747 Force two-norm initial, final = 0.416439 2.47395e-06 Force max component initial, final = 0.382242 1.64195e-06 Final line search alpha, max atom move = 1 1.64195e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7156 | 4.7156 | 4.7156 | 0.0 | 84.12 Neigh | 0.22124 | 0.22124 | 0.22124 | 0.0 | 3.95 Comm | 0.17417 | 0.17417 | 0.17417 | 0.0 | 3.11 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.021406 | 0.021406 | 0.021406 | 0.0 | 0.38 Other | | 0.4732 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 58 Dangerous builds = 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 : 1189404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189404 -221.3626 -221.3626 37.521729 -13.695997 5.2464118 121.01477 -221.3626 0 1189500 -221.36289 -221.36289 1.0104394 1.0376464 1.1296029 0.86406889 -221.36289 0 1189600 -221.36289 -221.36289 0.045661458 0.22107565 0.034949002 -0.11904028 -221.36289 0 1189700 -221.36289 -221.36289 0.0287844 -0.16628901 0.39310525 -0.14046304 -221.36289 0 1189800 -221.36289 -221.36289 0.038144948 0.0081963818 0.032417742 0.073820721 -221.36289 0 1189900 -221.36289 -221.36289 0.0061193813 0.014132578 5.3636933e-05 0.0041719293 -221.36289 0 1190000 -221.36289 -221.36289 0.032934302 0.030753434 0.038456231 0.029593241 -221.36289 0 1190100 -221.36289 -221.36289 0.0023140795 0.0048808699 0.0028944462 -0.00083307754 -221.36289 0 1190175 -221.36289 -221.36289 -1.3241599e-06 -1.4664725e-05 1.7458078e-05 -6.7658325e-06 -221.36289 0 Loop time of 8.26786 on 1 procs for 771 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 = -221.362595776 -221.362891928 -221.362891928 Force two-norm initial, final = 0.274431 1.33982e-07 Force max component initial, final = 0.267717 3.86258e-08 Final line search alpha, max atom move = 1 3.86258e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4341 | 7.4341 | 7.4341 | 0.0 | 89.92 Neigh | 0.14963 | 0.14963 | 0.14963 | 0.0 | 1.81 Comm | 0.11035 | 0.11035 | 0.11035 | 0.0 | 1.33 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.021941 | 0.021941 | 0.021941 | 0.0 | 0.27 Other | | 0.5516 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 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 : 1190175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190175 -221.35862 -221.35862 18.496929 9.6718588 3.9217556 41.897174 -221.35862 0 1190200 -221.35866 -221.35866 0.80440765 0.61435703 0.61570443 1.1831615 -221.35866 0 1190300 -221.35867 -221.35867 -2.2395768 -3.7295593 -0.64674702 -2.3424239 -221.35867 0 1190400 -221.35867 -221.35867 0.034572471 -0.42830757 -0.12285228 0.65487726 -221.35867 0 1190500 -221.35867 -221.35867 -0.68624605 -0.59744189 -0.66205527 -0.799241 -221.35867 0 1190600 -221.35867 -221.35867 0.029168257 -0.18754872 -0.24301528 0.51806876 -221.35867 0 1190700 -221.35868 -221.35868 0.044803382 0.013447164 0.013181354 0.10778163 -221.35868 0 1190800 -221.35868 -221.35868 0.11128972 0.077656353 0.090300692 0.16591211 -221.35868 0 1190900 -221.35868 -221.35868 -0.053792341 -0.06939966 -0.063632297 -0.028345067 -221.35868 0 1191000 -221.35868 -221.35868 -3.7835399e-06 4.8873887e-05 -1.7400144e-05 -4.2824363e-05 -221.35868 0 1191100 -221.35868 -221.35868 -3.5515037e-07 3.1526855e-06 -1.01728e-05 5.9546638e-06 -221.35868 0 1191134 -221.35868 -221.35868 -5.4876257e-06 -9.1253526e-06 -1.1456136e-05 4.1186117e-06 -221.35868 0 Loop time of 10.1145 on 1 procs for 959 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 = -221.358617635 -221.358675086 -221.358675086 Force two-norm initial, final = 0.0973467 3.37005e-08 Force max component initial, final = 0.0926983 2.53482e-08 Final line search alpha, max atom move = 1 2.53482e-08 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9817 | 8.9817 | 8.9817 | 0.0 | 88.80 Neigh | 0.1127 | 0.1127 | 0.1127 | 0.0 | 1.11 Comm | 0.28724 | 0.28724 | 0.28724 | 0.0 | 2.84 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.0019479 | 0.0019479 | 0.0019479 | 0.0 | 0.02 Other | | 0.7306 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191134 -221.37127 -221.37127 -13.759946 17.61876 -0.5486311 -58.349966 -221.37127 0 1191200 -221.37136 -221.37136 0.45083899 1.534494 0.13490396 -0.31688102 -221.37136 0 1191300 -221.37137 -221.37137 0.31065451 -0.057032384 1.1406238 -0.1516279 -221.37137 0 1191400 -221.37137 -221.37137 -0.01235506 -0.069084677 0.33990745 -0.30788795 -221.37137 0 1191500 -221.37137 -221.37137 0.014070272 0.035061656 0.089452699 -0.08230354 -221.37137 0 1191600 -221.37137 -221.37137 -0.1346491 -0.21383508 -0.19718675 0.0070745331 -221.37137 0 1191700 -221.37137 -221.37137 -0.050823968 -0.026238518 -0.0089544508 -0.11727893 -221.37137 0 1191800 -221.37137 -221.37137 0.033347265 0.04762578 0.036177151 0.016238863 -221.37137 0 1191900 -221.37137 -221.37137 -0.051542965 -0.052352148 -0.040246573 -0.062030175 -221.37137 0 1192000 -221.37137 -221.37137 0.00012588245 8.4032603e-05 0.00015939826 0.00013421648 -221.37137 0 1192100 -221.37137 -221.37137 -9.3110997e-06 -8.0136668e-06 -4.725779e-06 -1.5193853e-05 -221.37137 0 1192200 -221.37137 -221.37137 -1.3051401e-08 -4.5884058e-08 2.3702207e-08 -1.6972351e-08 -221.37137 0 1192299 -221.37137 -221.37137 5.1057092e-10 9.9861111e-10 5.6219069e-10 -2.9089033e-11 -221.37137 0 Loop time of 12.1909 on 1 procs for 1165 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.371271265 -221.371365848 -221.371365848 Force two-norm initial, final = 0.13818 4.40111e-12 Force max component initial, final = 0.129107 2.20941e-12 Final line search alpha, max atom move = 1 2.20941e-12 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.987 | 10.987 | 10.987 | 0.0 | 90.13 Neigh | 0.077199 | 0.077199 | 0.077199 | 0.0 | 0.63 Comm | 0.32357 | 0.32357 | 0.32357 | 0.0 | 2.65 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.022955 | 0.022955 | 0.022955 | 0.0 | 0.19 Other | | 0.7798 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 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 : 1192299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192299 -221.40025 -221.40025 -24.754565 61.46462 -5.6752396 -130.05307 -221.40025 0 1192300 -221.40028 -221.40028 16.418763 26.253701 7.7381761 15.264413 -221.40028 0 1192400 -221.40069 -221.40069 0.087497272 0.47440171 0.51960191 -0.73151181 -221.40069 0 1192500 -221.40069 -221.40069 0.72818807 0.82892901 0.19336007 1.1622751 -221.40069 0 1192600 -221.40069 -221.40069 0.090960109 0.0720176 0.87697535 -0.67611262 -221.40069 0 1192700 -221.40069 -221.40069 -0.11734119 0.22909177 -0.16629843 -0.41481691 -221.40069 0 1192800 -221.40069 -221.40069 0.00019782077 0.00077292683 -0.0020344638 0.0018549993 -221.40069 0 1192900 -221.40069 -221.40069 -0.00099341937 -0.0014937636 -0.0015825499 9.6055386e-05 -221.40069 0 1193000 -221.40069 -221.40069 0.00020558349 0.00030886695 0.00065260946 -0.00034472594 -221.40069 0 1193027 -221.40069 -221.40069 -2.6434261e-06 2.487244e-05 -3.169245e-05 -1.1102687e-06 -221.40069 0 Loop time of 7.87441 on 1 procs for 728 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 = -221.400251855 -221.400694317 -221.400694317 Force two-norm initial, final = 0.324795 1.62856e-07 Force max component initial, final = 0.287746 7.01157e-08 Final line search alpha, max atom move = 1 7.01157e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.009 | 7.009 | 7.009 | 0.0 | 89.01 Neigh | 0.27739 | 0.27739 | 0.27739 | 0.0 | 3.52 Comm | 0.21205 | 0.21205 | 0.21205 | 0.0 | 2.69 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.02 Other | | 0.3742 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 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 : 1193027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193027 -221.44684 -221.44684 -30.144563 92.929662 14.596115 -197.95947 -221.44684 0 1193100 -221.44785 -221.44785 3.2813578 0.071207819 0.80701743 8.9658483 -221.44785 0 1193200 -221.44787 -221.44787 -0.072341119 -0.36045253 -0.94912138 1.0925506 -221.44787 0 1193300 -221.44787 -221.44787 1.136845 0.50186703 0.85943665 2.0492312 -221.44787 0 1193400 -221.44787 -221.44787 0.76098 -0.0024299241 1.4648546 0.82051536 -221.44787 0 1193500 -221.44787 -221.44787 -0.089565839 -0.067766039 -0.24047715 0.039545669 -221.44787 0 1193600 -221.44787 -221.44787 -0.003649828 -0.00048206921 -0.0051379268 -0.0053294879 -221.44787 0 1193700 -221.44787 -221.44787 -0.00010081031 -0.00018072992 7.5994475e-06 -0.00012930048 -221.44787 0 1193800 -221.44787 -221.44787 -6.0881313e-08 -3.7289087e-07 3.7830097e-07 -1.8805405e-07 -221.44787 0 1193900 -221.44787 -221.44787 -2.4809705e-10 7.1279739e-10 8.3012978e-10 -2.2872183e-09 -221.44787 0 1193963 -221.44787 -221.44787 9.8602291e-09 1.0070507e-08 7.3149162e-09 1.2195264e-08 -221.44787 0 Loop time of 9.99494 on 1 procs for 936 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 = -221.446840872 -221.447868956 -221.447868956 Force two-norm initial, final = 0.494238 4.53289e-11 Force max component initial, final = 0.437943 2.69812e-11 Final line search alpha, max atom move = 1 2.69812e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5611 | 8.5611 | 8.5611 | 0.0 | 85.65 Neigh | 0.31626 | 0.31626 | 0.31626 | 0.0 | 3.16 Comm | 0.28752 | 0.28752 | 0.28752 | 0.0 | 2.88 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.023069 | 0.023069 | 0.023069 | 0.0 | 0.23 Other | | 0.8067 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 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 : 1193963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193963 -221.50983 -221.50983 -54.183264 76.803501 30.168263 -269.52156 -221.50983 0 1194000 -221.51161 -221.51161 -38.931466 -53.714095 -20.992943 -42.087361 -221.51161 0 1194100 -221.51175 -221.51175 3.9089188 1.9209605 4.9694801 4.8363158 -221.51175 0 1194200 -221.51176 -221.51176 0.16844538 0.16692964 0.11330103 0.22510545 -221.51176 0 1194300 -221.51176 -221.51176 0.023298088 0.036810568 -0.0091163024 0.042199998 -221.51176 0 1194381 -221.51176 -221.51176 -0.00021349832 -0.00041143779 -0.00026045157 3.1394398e-05 -221.51176 0 Loop time of 4.869 on 1 procs for 418 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.50983141 -221.511757876 -221.511757876 Force two-norm initial, final = 0.636973 2.90555e-06 Force max component initial, final = 0.596177 9.09797e-07 Final line search alpha, max atom move = 1 9.09797e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0298 | 4.0298 | 4.0298 | 0.0 | 82.76 Neigh | 0.4375 | 0.4375 | 0.4375 | 0.0 | 8.99 Comm | 0.12631 | 0.12631 | 0.12631 | 0.0 | 2.59 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.02 Other | | 0.2744 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 117 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 : 1194381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194381 -221.58698 -221.58698 -67.926892 93.090155 31.202694 -328.07352 -221.58698 0 1194400 -221.58946 -221.58946 -4.1825801 5.4615192 -17.72796 -0.28129997 -221.58946 0 1194500 -221.58985 -221.58985 4.1334202 20.252269 -7.5034294 -0.34857905 -221.58985 0 1194600 -221.58987 -221.58987 -1.5285777 -0.76568318 0.47290113 -4.2929509 -221.58987 0 1194700 -221.58987 -221.58987 -0.42176094 -0.67036504 0.22387485 -0.81879263 -221.58987 0 1194800 -221.58987 -221.58987 -0.01601744 0.29197763 0.22915982 -0.56918977 -221.58987 0 1194900 -221.58987 -221.58987 -0.00036228504 -0.19383718 0.069385265 0.12336506 -221.58987 0 1195000 -221.58987 -221.58987 1.5171049e-05 -0.0002728917 6.7347384e-05 0.00025105746 -221.58987 0 1195100 -221.58987 -221.58987 3.5770848e-08 -1.0403586e-06 -5.0180173e-07 1.6494729e-06 -221.58987 0 1195200 -221.58987 -221.58987 1.220393e-08 1.6102365e-08 8.0463643e-09 1.246306e-08 -221.58987 0 1195220 -221.58987 -221.58987 -4.9404241e-08 -1.3981367e-08 -6.6534266e-08 -6.7697091e-08 -221.58987 0 Loop time of 9.24467 on 1 procs for 839 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.586977533 -221.589870817 -221.589870817 Force two-norm initial, final = 0.774095 2.13088e-10 Force max component initial, final = 0.725527 1.4972e-10 Final line search alpha, max atom move = 1 1.4972e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1305 | 8.1305 | 8.1305 | 0.0 | 87.95 Neigh | 0.44062 | 0.44062 | 0.44062 | 0.0 | 4.77 Comm | 0.17241 | 0.17241 | 0.17241 | 0.0 | 1.86 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0016491 | 0.0016491 | 0.0016491 | 0.0 | 0.02 Other | | 0.4992 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 129 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 : 1195220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195220 -221.67673 -221.67673 -79.579778 105.22976 33.455809 -377.42491 -221.67673 0 1195300 -221.68059 -221.68059 -1.4417627 -1.4897447 -1.5322999 -1.3032434 -221.68059 0 1195400 -221.68063 -221.68063 -0.91045432 1.7507104 -1.6626484 -2.819425 -221.68063 0 1195500 -221.68063 -221.68063 -0.15392688 -0.42229405 -0.22886389 0.18937728 -221.68063 0 1195600 -221.68063 -221.68063 0.21045632 -0.034933388 0.15304908 0.51325328 -221.68063 0 1195700 -221.68063 -221.68063 -0.12423801 -0.18316893 -0.34050602 0.15096092 -221.68063 0 1195800 -221.68063 -221.68063 0.00047450951 0.021190649 0.0082877007 -0.028054821 -221.68063 0 1195900 -221.68063 -221.68063 -0.0035322746 -0.023696206 0.0026147762 0.010484605 -221.68063 0 1196000 -221.68063 -221.68063 0.0011280595 -0.0022677401 -0.0019277263 0.0075796449 -221.68063 0 1196100 -221.68063 -221.68063 3.6641516e-07 3.7479208e-07 3.634727e-07 3.609807e-07 -221.68063 0 1196200 -221.68063 -221.68063 1.0639211e-07 -5.8555986e-09 8.9100864e-08 2.3593107e-07 -221.68063 0 1196205 -221.68063 -221.68063 -1.2877288e-08 -1.4407821e-08 -1.4587952e-08 -9.6360911e-09 -221.68063 0 Loop time of 10.4668 on 1 procs for 985 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.67673191 -221.680632105 -221.680632105 Force two-norm initial, final = 0.889156 6.78256e-11 Force max component initial, final = 0.834438 3.22445e-11 Final line search alpha, max atom move = 1 3.22445e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3166 | 9.3166 | 9.3166 | 0.0 | 89.01 Neigh | 0.30412 | 0.30412 | 0.30412 | 0.0 | 2.91 Comm | 0.2777 | 0.2777 | 0.2777 | 0.0 | 2.65 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.02227 | 0.02227 | 0.02227 | 0.0 | 0.21 Other | | 0.5458 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196205 -221.77683 -221.77683 -81.578719 126.73141 39.984653 -411.45222 -221.77683 0 1196300 -221.78153 -221.78153 -1.0760649 -1.2543453 -0.60506731 -1.3687822 -221.78153 0 1196400 -221.78157 -221.78157 0.19131883 1.9568343 -2.5565378 1.1736601 -221.78157 0 1196500 -221.78157 -221.78157 -0.29989771 -0.5999267 0.33651654 -0.63628298 -221.78157 0 1196600 -221.78157 -221.78157 -0.017348507 -0.04459539 0.061736064 -0.069186194 -221.78157 0 1196700 -221.78157 -221.78157 0.018184722 0.057379098 -0.043168534 0.040343602 -221.78157 0 1196800 -221.78157 -221.78157 -0.02106338 -0.015540337 0.0040934777 -0.051743282 -221.78157 0 1196855 -221.78157 -221.78157 -0.0013041428 0.0011464326 0.0078044396 -0.0128633 -221.78157 0 Loop time of 7.2158 on 1 procs for 650 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 = -221.776831743 -221.781573573 -221.781573573 Force two-norm initial, final = 0.977455 4.00986e-05 Force max component initial, final = 0.909388 2.84335e-05 Final line search alpha, max atom move = 1 2.84335e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9201 | 5.9201 | 5.9201 | 0.0 | 82.04 Neigh | 0.53337 | 0.53337 | 0.53337 | 0.0 | 7.39 Comm | 0.22198 | 0.22198 | 0.22198 | 0.0 | 3.08 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.02 Other | | 0.5388 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 120 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 : 1196855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196855 -221.88447 -221.88447 -80.676064 139.57526 48.168543 -429.772 -221.88447 0 1196900 -221.88951 -221.88951 13.622521 34.726998 -5.2442456 11.384809 -221.88951 0 1197000 -221.88976 -221.88976 0.24949841 0.46208972 -0.36813321 0.65453872 -221.88976 0 1197100 -221.88976 -221.88976 0.25736719 0.79707703 0.50995628 -0.53493174 -221.88976 0 1197200 -221.88976 -221.88976 0.24639245 0.052916127 0.43172 0.25454123 -221.88976 0 1197300 -221.88976 -221.88976 -0.068446974 0.0074718463 -0.063680152 -0.14913262 -221.88976 0 1197400 -221.88976 -221.88976 -0.035981226 -0.078511483 -0.00058733415 -0.028844862 -221.88976 0 1197500 -221.88976 -221.88976 -0.043354053 0.03010048 -0.11993875 -0.040223893 -221.88976 0 1197600 -221.88976 -221.88976 0.0076015218 0.0093998276 0.037662731 -0.024257993 -221.88976 0 1197700 -221.88976 -221.88976 5.4689498e-05 -2.0417928e-06 7.4647506e-05 9.1462782e-05 -221.88976 0 1197800 -221.88976 -221.88976 4.6469833e-07 2.7964265e-06 -3.2167228e-06 1.8143913e-06 -221.88976 0 1197844 -221.88976 -221.88976 2.1962819e-07 -1.3206756e-07 3.4300644e-07 4.479457e-07 -221.88976 0 Loop time of 10.5945 on 1 procs for 989 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.884466602 -221.889758427 -221.889758427 Force two-norm initial, final = 1.02724 1.90645e-09 Force max component initial, final = 0.949564 9.89883e-10 Final line search alpha, max atom move = 1 9.89883e-10 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2684 | 9.2684 | 9.2684 | 0.0 | 87.48 Neigh | 0.26411 | 0.26411 | 0.26411 | 0.0 | 2.49 Comm | 0.35499 | 0.35499 | 0.35499 | 0.0 | 3.35 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0019515 | 0.0019515 | 0.0019515 | 0.0 | 0.02 Other | | 0.7048 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1197844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197844 -221.99406 -221.99406 -94.557174 100.42716 51.181313 -435.27999 -221.99406 0 1197900 -221.9994 -221.9994 -3.0205877 8.4885761 -3.5595062 -13.990833 -221.9994 0 1198000 -221.99957 -221.99957 -1.8798692 1.9361996 -5.2032165 -2.3725909 -221.99957 0 1198100 -221.99958 -221.99958 -0.48899572 -0.5424707 -2.2307278 1.3062113 -221.99958 0 1198200 -221.99958 -221.99958 0.051640179 0.046364493 0.039559206 0.06899684 -221.99958 0 1198300 -221.99958 -221.99958 0.0085247771 -0.0033920688 -0.034080587 0.063046987 -221.99958 0 1198390 -221.99958 -221.99958 0.0023284381 0.0074523261 8.6279073e-05 -0.0005532908 -221.99958 0 Loop time of 6.16048 on 1 procs for 546 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 = -221.994059849 -221.999583875 -221.999583875 Force two-norm initial, final = 1.01781 2.85805e-05 Force max component initial, final = 0.961438 1.64516e-05 Final line search alpha, max atom move = 1 1.64516e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0405 | 5.0405 | 5.0405 | 0.0 | 81.82 Neigh | 0.39751 | 0.39751 | 0.39751 | 0.0 | 6.45 Comm | 0.284 | 0.284 | 0.284 | 0.0 | 4.61 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.02 Other | | 0.4372 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 117 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198390 -222.09921 -222.09921 -88.331446 82.731803 62.673375 -410.39952 -222.09921 0 1198400 -222.10294 -222.10294 -75.379392 125.87778 -267.13916 -84.876793 -222.10294 0 1198500 -222.10417 -222.10417 6.6122656 2.1544012 4.1785571 13.503838 -222.10417 0 1198600 -222.1042 -222.1042 -0.6873102 -0.15741511 -0.38471198 -1.5198035 -222.1042 0 1198700 -222.10421 -222.10421 -0.01127838 -0.49411696 -0.99964371 1.4599255 -222.10421 0 1198800 -222.10421 -222.10421 -0.040592136 -0.058842326 -0.054632625 -0.0083014569 -222.10421 0 1198900 -222.10421 -222.10421 -0.41321032 -0.46506004 -0.61141976 -0.16315114 -222.10421 0 1199000 -222.10421 -222.10421 0.055613417 0.094902423 0.11618655 -0.044248727 -222.10421 0 1199100 -222.10421 -222.10421 0.18515636 0.20078175 0.28560293 0.069084391 -222.10421 0 1199200 -222.10421 -222.10421 0.00026255389 0.078317473 0.040395154 -0.11792497 -222.10421 0 1199300 -222.10421 -222.10421 0.0029603061 -0.004502465 0.002401781 0.010981602 -222.10421 0 1199400 -222.10421 -222.10421 1.2052192e-05 1.2635935e-05 1.1044603e-05 1.2476039e-05 -222.10421 0 1199500 -222.10421 -222.10421 -1.0181046e-07 -1.2701571e-09 3.7488878e-08 -3.416501e-07 -222.10421 0 1199589 -222.10421 -222.10421 -1.5581244e-09 -8.7051902e-10 -1.3529113e-09 -2.450943e-09 -222.10421 0 Loop time of 13.0284 on 1 procs for 1199 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.099206591 -222.104206229 -222.104206229 Force two-norm initial, final = 0.958645 8.1173e-12 Force max component initial, final = 0.906182 5.41281e-12 Final line search alpha, max atom move = 1 5.41281e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.34 | 11.34 | 11.34 | 0.0 | 87.04 Neigh | 0.59443 | 0.59443 | 0.59443 | 0.0 | 4.56 Comm | 0.23617 | 0.23617 | 0.23617 | 0.0 | 1.81 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.022816 | 0.022816 | 0.022816 | 0.0 | 0.18 Other | | 0.8343 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 139 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 : 1199589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199589 -222.19209 -222.19209 -95.758295 35.252015 58.817818 -381.34472 -222.19209 0 1199600 -222.19515 -222.19515 111.94982 91.555405 57.09436 187.19969 -222.19515 0 1199700 -222.19618 -222.19618 8.5537146 -9.7035857 11.73938 23.62535 -222.19618 0 1199800 -222.19627 -222.19627 -0.017068852 0.4446982 0.05525694 -0.5511617 -222.19627 0 1199900 -222.19627 -222.19627 -0.26169221 -0.6065013 0.32655654 -0.50513188 -222.19627 0 1200000 -222.19627 -222.19627 0.87024176 0.3808754 1.0264379 1.203412 -222.19627 0 1200100 -222.19627 -222.19627 -0.0079605385 0.0050784676 0.010366504 -0.039326587 -222.19627 0 1200200 -222.19627 -222.19627 0.00013184568 0.00031821554 0.00030148239 -0.0002241609 -222.19627 0 1200286 -222.19627 -222.19627 -3.9383085e-05 -8.1850503e-06 -0.0001043969 -5.5673043e-06 -222.19627 0 Loop time of 8.15159 on 1 procs for 697 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 = -222.192087802 -222.196272517 -222.196272517 Force two-norm initial, final = 0.876659 2.36488e-07 Force max component initial, final = 0.841788 2.30377e-07 Final line search alpha, max atom move = 1 2.30377e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7081 | 6.7081 | 6.7081 | 0.0 | 82.29 Neigh | 0.84166 | 0.84166 | 0.84166 | 0.0 | 10.33 Comm | 0.13563 | 0.13563 | 0.13563 | 0.0 | 1.66 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0022657 | 0.0022657 | 0.0022657 | 0.0 | 0.03 Other | | 0.4637 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 206 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 : 1200286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200286 -222.26609 -222.26609 -90.574832 -20.56635 58.054526 -309.21267 -222.26609 0 1200300 -222.26824 -222.26824 17.949195 -15.505832 61.181689 8.1717287 -222.26824 0 1200400 -222.26883 -222.26883 -6.0945305 -7.4719396 -11.36354 0.55188797 -222.26883 0 1200500 -222.26886 -222.26886 0.77398822 0.56585793 0.4532127 1.302894 -222.26886 0 1200600 -222.26886 -222.26886 -0.46649809 -0.32804176 -0.25786378 -0.81358873 -222.26886 0 1200700 -222.26886 -222.26886 0.1236619 0.35393352 -0.040685933 0.057738121 -222.26886 0 1200800 -222.26886 -222.26886 -0.0081643274 -0.0033515606 -0.0038937215 -0.0172477 -222.26886 0 1200900 -222.26886 -222.26886 -0.0015936606 -0.00091876045 -0.0015694814 -0.00229274 -222.26886 0 1201000 -222.26886 -222.26886 8.8130023e-07 0.00011115864 0.0001202443 -0.00022875903 -222.26886 0 1201100 -222.26886 -222.26886 1.7759562e-07 -1.835371e-07 4.5916015e-07 2.571638e-07 -222.26886 0 1201104 -222.26886 -222.26886 1.2122658e-08 6.4329688e-09 -1.5237711e-09 3.1458776e-08 -222.26886 0 Loop time of 9.13678 on 1 procs for 818 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.266086171 -222.268861459 -222.268861459 Force two-norm initial, final = 0.713155 1.69171e-10 Force max component initial, final = 0.682379 6.94319e-11 Final line search alpha, max atom move = 1 6.94319e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8151 | 7.8151 | 7.8151 | 0.0 | 85.53 Neigh | 0.60692 | 0.60692 | 0.60692 | 0.0 | 6.64 Comm | 0.14902 | 0.14902 | 0.14902 | 0.0 | 1.63 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.0016563 | 0.0016563 | 0.0016563 | 0.0 | 0.02 Other | | 0.5637 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 136 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 : 1201104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201104 -222.31592 -222.31592 -40.469752 -14.349144 77.264158 -184.32427 -222.31592 0 1201200 -222.317 -222.317 1.5421497 4.5954495 -5.9401381 5.9711378 -222.317 0 1201300 -222.31701 -222.31701 -0.86762939 -0.5202753 -1.8390308 -0.24358212 -222.31701 0 1201400 -222.31701 -222.31701 0.94161089 1.4119471 0.26743817 1.1454474 -222.31701 0 1201500 -222.31701 -222.31701 -0.083310118 -0.15883092 -0.092011427 0.00091198701 -222.31701 0 1201600 -222.31701 -222.31701 0.32488189 0.26486711 0.34790307 0.3618755 -222.31701 0 1201700 -222.31701 -222.31701 -0.010744536 0.012509199 -0.032913263 -0.011829544 -222.31701 0 1201800 -222.31701 -222.31701 -5.2720835e-05 -4.7510994e-05 -5.169069e-05 -5.8960822e-05 -222.31701 0 1201805 -222.31701 -222.31701 0.0013687068 0.0014818018 0.0013871775 0.0012371412 -222.31701 0 Loop time of 7.70782 on 1 procs for 701 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 = -222.315924357 -222.31700665 -222.31700665 Force two-norm initial, final = 0.453264 5.26391e-06 Force max component initial, final = 0.406674 3.26893e-06 Final line search alpha, max atom move = 1 3.26893e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7938 | 6.7938 | 6.7938 | 0.0 | 88.14 Neigh | 0.32 | 0.32 | 0.32 | 0.0 | 4.15 Comm | 0.12572 | 0.12572 | 0.12572 | 0.0 | 1.63 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0017362 | 0.0017362 | 0.0017362 | 0.0 | 0.02 Other | | 0.4663 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201805 -222.33631 -222.33631 -40.498694 -113.38539 89.342311 -97.453 -222.33631 0 1201900 -222.33658 -222.33658 1.216722 0.62208343 -0.84218527 3.870268 -222.33658 0 1202000 -222.33659 -222.33659 0.054043234 0.053024082 0.061242777 0.047862842 -222.33659 0 1202100 -222.33659 -222.33659 -0.074817409 -0.017132985 -0.065870661 -0.14144858 -222.33659 0 1202200 -222.33659 -222.33659 -0.0020740125 -0.0015407545 -0.00091830621 -0.0037629768 -222.33659 0 1202300 -222.33659 -222.33659 5.0250649e-06 -4.2518975e-06 -6.1637634e-06 2.5490856e-05 -222.33659 0 1202354 -222.33659 -222.33659 1.5964063e-07 1.0152217e-06 1.6242444e-06 -2.1605442e-06 -222.33659 0 Loop time of 6.00553 on 1 procs for 549 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.336305334 -222.336589318 -222.336589318 Force two-norm initial, final = 0.386987 6.37923e-09 Force max component initial, final = 0.250135 4.76631e-09 Final line search alpha, max atom move = 1 4.76631e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3399 | 5.3399 | 5.3399 | 0.0 | 88.92 Neigh | 0.21746 | 0.21746 | 0.21746 | 0.0 | 3.62 Comm | 0.14875 | 0.14875 | 0.14875 | 0.0 | 2.48 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.02 Other | | 0.2981 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 62 Dangerous builds = 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 : 1202354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202354 -222.32827 -222.32827 -13.381436 -155.58331 102.36419 13.074806 -222.32827 0 1202400 -222.32841 -222.32841 1.01194 -1.3048034 4.2674168 0.073206728 -222.32841 0 1202500 -222.32841 -222.32841 -0.0051023719 0.45642788 -0.87861154 0.40687655 -222.32841 0 1202600 -222.32841 -222.32841 -1.427254 -1.7666628 0.2549389 -2.770038 -222.32841 0 1202700 -222.32841 -222.32841 0.29258505 -0.10227187 0.23602339 0.74400362 -222.32841 0 1202800 -222.32842 -222.32842 -0.19964524 -0.18291191 -0.74545461 0.32943079 -222.32842 0 1202900 -222.32842 -222.32842 -0.046258041 -0.026000837 -0.10289747 -0.0098758159 -222.32842 0 1203000 -222.32842 -222.32842 -0.01373544 0.019408012 -0.0099511188 -0.050663213 -222.32842 0 1203100 -222.32842 -222.32842 0.014835011 0.0095728468 0.012241393 0.022690792 -222.32842 0 1203197 -222.32842 -222.32842 -0.0010494683 -0.0024131738 0.00086460156 -0.0015998328 -222.32842 0 Loop time of 8.92322 on 1 procs for 843 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.328271068 -222.328415188 -222.328415188 Force two-norm initial, final = 0.412634 6.68467e-06 Force max component initial, final = 0.343192 5.32431e-06 Final line search alpha, max atom move = 1 5.32431e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0042 | 8.0042 | 8.0042 | 0.0 | 89.70 Neigh | 0.051017 | 0.051017 | 0.051017 | 0.0 | 0.57 Comm | 0.22924 | 0.22924 | 0.22924 | 0.0 | 2.57 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0017033 | 0.0017033 | 0.0017033 | 0.0 | 0.02 Other | | 0.6368 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 1203197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203197 -222.29587 -222.29587 24.390447 -154.70453 98.056419 129.81945 -222.29587 0 1203200 -222.29598 -222.29598 -17.060754 -21.990609 -62.273604 33.081952 -222.29598 0 1203300 -222.29646 -222.29646 -0.41813153 -1.4668154 0.48748018 -0.27505941 -222.29646 0 1203400 -222.29646 -222.29646 -0.28110073 0.24516087 -0.28765597 -0.80080708 -222.29646 0 1203500 -222.29646 -222.29646 -0.041755704 0.050956004 -0.063323731 -0.11289939 -222.29646 0 1203600 -222.29646 -222.29646 -1.7827753e-05 -0.00017770549 0.00044712617 -0.00032290394 -222.29646 0 1203655 -222.29646 -222.29646 -1.123395e-05 -9.4101824e-06 -1.3105209e-05 -1.1186459e-05 -222.29646 0 Loop time of 4.98569 on 1 procs for 458 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.295872224 -222.296457774 -222.296457774 Force two-norm initial, final = 0.500296 8.02445e-08 Force max component initial, final = 0.341243 2.89035e-08 Final line search alpha, max atom move = 1 2.89035e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2173 | 4.2173 | 4.2173 | 0.0 | 84.59 Neigh | 0.27186 | 0.27186 | 0.27186 | 0.0 | 5.45 Comm | 0.12236 | 0.12236 | 0.12236 | 0.0 | 2.45 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.00 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.02 Other | | 0.3732 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 54 Dangerous builds = 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 : 1203655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203655 -222.24663 -222.24663 69.241028 -150.40053 132.29071 225.83291 -222.24663 0 1203700 -222.24801 -222.24801 -3.0292512 -7.9269802 -6.6264068 5.4656332 -222.24801 0 1203800 -222.24807 -222.24807 0.1861162 0.60011971 -0.15285782 0.1110867 -222.24807 0 1203900 -222.24807 -222.24807 0.072841299 -0.40941426 0.17723454 0.45070362 -222.24807 0 1204000 -222.24807 -222.24807 -0.23137966 -0.51321133 -0.26882304 0.087895392 -222.24807 0 1204100 -222.24807 -222.24807 0.020184449 0.025364322 0.0048294425 0.030359583 -222.24807 0 1204200 -222.24807 -222.24807 -0.0023315743 -0.01307833 0.0018222977 0.0042613098 -222.24807 0 1204300 -222.24807 -222.24807 -0.00035018966 -0.0033823583 0.008649579 -0.0063177896 -222.24807 0 1204400 -222.24807 -222.24807 -0.0053521642 0.021264927 -0.028346669 -0.0089747499 -222.24807 0 1204500 -222.24807 -222.24807 0.00040416663 0.00077191044 -0.00062749247 0.0010680819 -222.24807 0 1204600 -222.24807 -222.24807 5.0223059e-07 8.4929187e-07 -6.8660321e-08 7.2606022e-07 -222.24807 0 1204700 -222.24807 -222.24807 -4.8380165e-08 -1.6889073e-07 2.9241188e-07 -2.6866164e-07 -222.24807 0 1204800 -222.24807 -222.24807 -1.960859e-09 -2.932956e-09 -3.0538553e-09 1.0423424e-10 -222.24807 0 1204859 -222.24807 -222.24807 6.6732561e-09 1.2717453e-08 5.0523842e-09 2.2499312e-09 -222.24807 0 Loop time of 12.8435 on 1 procs for 1204 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 = -222.24663282 -222.248073928 -222.248073928 Force two-norm initial, final = 0.675422 3.171e-11 Force max component initial, final = 0.498167 2.80665e-11 Final line search alpha, max atom move = 1 2.80665e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.571 | 11.571 | 11.571 | 0.0 | 90.09 Neigh | 0.1504 | 0.1504 | 0.1504 | 0.0 | 1.17 Comm | 0.209 | 0.209 | 0.209 | 0.0 | 1.63 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.02316 | 0.02316 | 0.02316 | 0.0 | 0.18 Other | | 0.8898 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204859 -222.18854 -222.18854 72.619705 -160.7212 116.12194 262.45837 -222.18854 0 1204900 -222.19029 -222.19029 13.983498 3.9207496 22.367617 15.662126 -222.19029 0 1205000 -222.19042 -222.19042 -0.88309522 -8.2889458 -1.0958643 6.7355245 -222.19042 0 1205100 -222.19042 -222.19042 -0.00092174777 0.21285077 -0.043894457 -0.17172156 -222.19042 0 1205200 -222.19042 -222.19042 -0.039473732 -0.02733298 -0.072136433 -0.018951784 -222.19042 0 1205300 -222.19042 -222.19042 -0.0045294025 -0.066383277 -0.0051886473 0.057983717 -222.19042 0 1205400 -222.19042 -222.19042 -0.00040270537 -0.00047699356 -0.00051169453 -0.00021942802 -222.19042 0 1205500 -222.19042 -222.19042 -6.3275956e-06 2.3664338e-05 -3.1964589e-05 -1.0682536e-05 -222.19042 0 1205600 -222.19042 -222.19042 -2.2531057e-06 -2.3516517e-06 -2.4198268e-06 -1.9878387e-06 -222.19042 0 1205700 -222.19042 -222.19042 -3.1750058e-09 -4.4444388e-08 2.7405593e-10 3.4645314e-08 -222.19042 0 1205783 -222.19042 -222.19042 -2.0694266e-09 -6.080563e-09 2.1099367e-11 -1.4881616e-10 -222.19042 0 Loop time of 9.98226 on 1 procs for 924 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.188539076 -222.190423587 -222.190423587 Force two-norm initial, final = 0.737618 1.40701e-11 Force max component initial, final = 0.57906 1.34218e-11 Final line search alpha, max atom move = 1 1.34218e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6074 | 8.6074 | 8.6074 | 0.0 | 86.23 Neigh | 0.39025 | 0.39025 | 0.39025 | 0.0 | 3.91 Comm | 0.18065 | 0.18065 | 0.18065 | 0.0 | 1.81 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.063061 | 0.063061 | 0.063061 | 0.0 | 0.63 Other | | 0.7407 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1205783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205783 -222.12838 -222.12838 62.127606 -162.14523 95.791705 252.73634 -222.12838 0 1205800 -222.12994 -222.12994 18.794688 3.048526 38.819076 14.516463 -222.12994 0 1205900 -222.1302 -222.1302 -1.5591299 1.4724055 -1.4291219 -4.7206733 -222.1302 0 1206000 -222.13021 -222.13021 0.0031193994 -0.16693141 0.2067724 -0.030482794 -222.13021 0 1206100 -222.13021 -222.13021 0.015291838 0.024473609 0.0070475785 0.014354326 -222.13021 0 1206200 -222.13021 -222.13021 -1.2150709e-06 1.9793866e-05 -2.9659906e-05 6.2208274e-06 -222.13021 0 1206217 -222.13021 -222.13021 8.2885612e-08 4.7053232e-06 -1.5048586e-06 -2.9518078e-06 -222.13021 0 Loop time of 4.88836 on 1 procs for 434 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.128375577 -222.130213931 -222.130213931 Force two-norm initial, final = 0.708334 1.37202e-07 Force max component initial, final = 0.557713 3.47064e-08 Final line search alpha, max atom move = 1 3.47064e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0635 | 4.0635 | 4.0635 | 0.0 | 83.13 Neigh | 0.43382 | 0.43382 | 0.43382 | 0.0 | 8.87 Comm | 0.14336 | 0.14336 | 0.14336 | 0.0 | 2.93 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.02 Other | | 0.2467 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 1206217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206217 -222.07136 -222.07136 59.684102 -143.86038 82.622831 240.28985 -222.07136 0 1206300 -222.07293 -222.07293 -10.300657 -4.5543687 -13.648598 -12.699006 -222.07293 0 1206400 -222.07298 -222.07298 0.34597553 2.6068162 0.063231952 -1.6321216 -222.07298 0 1206500 -222.07298 -222.07298 -0.12740378 -0.15685246 -0.11947862 -0.10588027 -222.07298 0 1206600 -222.07298 -222.07298 0.033426861 0.028483549 0.022137748 0.049659287 -222.07298 0 1206700 -222.07298 -222.07298 0.00237853 0.0040612482 0.0061216045 -0.0030472627 -222.07298 0 1206714 -222.07298 -222.07298 -1.5703981e-05 -4.0094675e-05 -2.3103777e-05 1.608651e-05 -222.07298 0 Loop time of 5.88335 on 1 procs for 497 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.071357819 -222.072983786 -222.072983786 Force two-norm initial, final = 0.656761 8.87762e-07 Force max component initial, final = 0.530335 1.90735e-07 Final line search alpha, max atom move = 1 1.90735e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6998 | 4.6998 | 4.6998 | 0.0 | 79.88 Neigh | 0.61507 | 0.61507 | 0.61507 | 0.0 | 10.45 Comm | 0.085003 | 0.085003 | 0.085003 | 0.0 | 1.44 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.02 Other | | 0.482 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 156 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 : 1206714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206714 -222.02204 -222.02204 52.269371 -118.69351 67.107803 208.39382 -222.02204 0 1206800 -222.02323 -222.02323 3.0315985 3.0255761 6.2181883 -0.14896911 -222.02323 0 1206900 -222.02325 -222.02325 0.10606331 1.3908662 -2.7110524 1.6383762 -222.02325 0 1207000 -222.02325 -222.02325 0.51744764 0.23201419 0.78563627 0.53469247 -222.02325 0 1207100 -222.02325 -222.02325 -0.016374481 -0.010564807 0.037850403 -0.07640904 -222.02325 0 1207200 -222.02325 -222.02325 -7.0510377e-05 0.0011744759 0.0019835048 -0.0033695118 -222.02325 0 1207259 -222.02325 -222.02325 -0.0015920175 -0.0014961137 -0.001265358 -0.0020145807 -222.02325 0 Loop time of 6.06706 on 1 procs for 545 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.022043599 -222.023250357 -222.023250357 Force two-norm initial, final = 0.560447 7.10007e-06 Force max component initial, final = 0.460013 4.4467e-06 Final line search alpha, max atom move = 1 4.4467e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.133 | 5.133 | 5.133 | 0.0 | 84.60 Neigh | 0.39442 | 0.39442 | 0.39442 | 0.0 | 6.50 Comm | 0.067586 | 0.067586 | 0.067586 | 0.0 | 1.11 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.02146 | 0.02146 | 0.02146 | 0.0 | 0.35 Other | | 0.4504 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 1207259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207259 -221.98349 -221.98349 41.279029 -88.884235 50.240979 162.48034 -221.98349 0 1207300 -221.98417 -221.98417 -0.7328383 0.94685219 0.9424708 -4.0878379 -221.98417 0 1207400 -221.98422 -221.98422 -0.040734048 -0.41684077 -0.27329226 0.56793089 -221.98422 0 1207500 -221.98422 -221.98422 -0.14607229 0.26501443 -0.56922313 -0.13400817 -221.98422 0 1207600 -221.98422 -221.98422 -0.0086293747 -0.012883757 -0.00042834122 -0.012576026 -221.98422 0 1207700 -221.98422 -221.98422 0.0002409317 0.00019596483 0.00029652237 0.0002303079 -221.98422 0 1207800 -221.98422 -221.98422 1.226322e-06 6.6198603e-06 -4.8129119e-06 1.8720177e-06 -221.98422 0 1207836 -221.98422 -221.98422 -1.7345995e-08 -1.6594113e-08 -1.9807206e-08 -1.5636665e-08 -221.98422 0 Loop time of 6.31375 on 1 procs for 577 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.983487805 -221.984217597 -221.984217597 Force two-norm initial, final = 0.432038 8.15947e-11 Force max component initial, final = 0.358714 4.37312e-11 Final line search alpha, max atom move = 1 4.37312e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4492 | 5.4492 | 5.4492 | 0.0 | 86.31 Neigh | 0.27998 | 0.27998 | 0.27998 | 0.0 | 4.43 Comm | 0.1454 | 0.1454 | 0.1454 | 0.0 | 2.30 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.02 Other | | 0.4377 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1207836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207836 -221.9583 -221.9583 40.867087 -42.249594 37.721589 127.12927 -221.9583 0 1207900 -221.95867 -221.95867 0.32347648 0.5660856 0.79509704 -0.39075319 -221.95867 0 1208000 -221.95868 -221.95868 0.11746943 0.032947337 0.61293728 -0.29347633 -221.95868 0 1208100 -221.95868 -221.95868 0.0077755173 -0.04130107 -0.0031294786 0.067757101 -221.95868 0 1208200 -221.95868 -221.95868 -0.00020363048 0.0098657863 -0.0084105985 -0.0020660792 -221.95868 0 1208300 -221.95868 -221.95868 -9.057474e-07 -1.6192543e-06 1.0899945e-06 -2.1879824e-06 -221.95868 0 1208338 -221.95868 -221.95868 -2.4272225e-07 -3.5694965e-07 1.1236097e-07 -4.8357808e-07 -221.95868 0 Loop time of 5.51288 on 1 procs for 502 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.958300237 -221.958680694 -221.958680694 Force two-norm initial, final = 0.312793 2.1003e-08 Force max component initial, final = 0.280701 4.48073e-09 Final line search alpha, max atom move = 1 4.48073e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7898 | 4.7898 | 4.7898 | 0.0 | 86.88 Neigh | 0.21649 | 0.21649 | 0.21649 | 0.0 | 3.93 Comm | 0.079025 | 0.079025 | 0.079025 | 0.0 | 1.43 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.02 Other | | 0.4263 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1208338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208338 -221.94807 -221.94807 38.631856 12.533102 32.663594 70.698871 -221.94807 0 1208400 -221.9482 -221.9482 0.64079703 1.2456319 -0.84696766 1.5237268 -221.9482 0 1208500 -221.9482 -221.9482 -0.04970002 0.054912612 0.014873123 -0.21888579 -221.9482 0 1208600 -221.9482 -221.9482 -0.058487685 -0.044750647 -0.046542663 -0.084169745 -221.9482 0 1208700 -221.9482 -221.9482 -0.00017889866 -0.00018200539 7.7773297e-05 -0.00043246389 -221.9482 0 1208762 -221.9482 -221.9482 -1.6563864e-05 -2.8395558e-05 -0.00016890834 0.00014761231 -221.9482 0 Loop time of 4.52013 on 1 procs for 424 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.948071915 -221.948202137 -221.948202137 Force two-norm initial, final = 0.177054 5.26852e-07 Force max component initial, final = 0.15612 3.73018e-07 Final line search alpha, max atom move = 1 3.73018e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7898 | 3.7898 | 3.7898 | 0.0 | 83.84 Neigh | 0.12444 | 0.12444 | 0.12444 | 0.0 | 2.75 Comm | 0.19838 | 0.19838 | 0.19838 | 0.0 | 4.39 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.02 Other | | 0.4065 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1208762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208762 -221.95302 -221.95302 -11.906767 -2.2249156 -12.033921 -21.461465 -221.95302 0 1208800 -221.95304 -221.95304 -0.24424128 0.0027189072 0.29111623 -1.026559 -221.95304 0 1208900 -221.95304 -221.95304 0.61864079 -0.17414692 1.5702627 0.45980662 -221.95304 0 1209000 -221.95304 -221.95304 -0.013491038 -0.10592786 0.091485388 -0.026030638 -221.95304 0 1209100 -221.95304 -221.95304 0.0039801473 -0.11234554 0.11236661 0.011919363 -221.95304 0 1209200 -221.95304 -221.95304 0.00080049872 -0.00011318908 7.1382815e-06 0.002507547 -221.95304 0 1209285 -221.95304 -221.95304 -0.00010067233 -7.1533978e-05 -8.1013257e-05 -0.00014946974 -221.95304 0 Loop time of 5.4568 on 1 procs for 523 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.953019532 -221.953042205 -221.953042205 Force two-norm initial, final = 0.0564881 5.21792e-07 Force max component initial, final = 0.0473967 3.30093e-07 Final line search alpha, max atom move = 1 3.30093e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.973 | 4.973 | 4.973 | 0.0 | 91.13 Neigh | 0.023826 | 0.023826 | 0.023826 | 0.0 | 0.44 Comm | 0.11851 | 0.11851 | 0.11851 | 0.0 | 2.17 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.02 Other | | 0.3402 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 10 Dangerous builds = 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 : 1209285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209285 -221.97253 -221.97253 -27.230222 30.042512 -30.244413 -81.488767 -221.97253 0 1209300 -221.97268 -221.97268 0.92645156 -12.678394 6.0345127 9.4232361 -221.97268 0 1209400 -221.97272 -221.97272 -0.3971532 -0.95754555 -0.58677577 0.35286172 -221.97272 0 1209500 -221.97272 -221.97272 0.41687383 0.33631694 0.2199314 0.69437316 -221.97272 0 1209600 -221.97272 -221.97272 0.0064265917 -0.33307423 0.04169616 0.31065785 -221.97272 0 1209700 -221.97272 -221.97272 0.036492959 -0.27754679 0.45823705 -0.071211383 -221.97272 0 1209800 -221.97272 -221.97272 0.0025971483 0.0015576599 0.0041917937 0.0020419913 -221.97272 0 1209812 -221.97272 -221.97272 0.00023862591 0.00051867875 0.0014672708 -0.0012700718 -221.97272 0 Loop time of 5.67025 on 1 procs for 527 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.972529891 -221.972717472 -221.972717472 Force two-norm initial, final = 0.207419 5.19333e-06 Force max component initial, final = 0.179959 3.24017e-06 Final line search alpha, max atom move = 1 3.24017e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8824 | 4.8824 | 4.8824 | 0.0 | 86.11 Neigh | 0.18522 | 0.18522 | 0.18522 | 0.0 | 3.27 Comm | 0.17799 | 0.17799 | 0.17799 | 0.0 | 3.14 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.02 Other | | 0.4234 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 42 Dangerous builds = 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 : 1209812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209812 -222.00524 -222.00524 -33.715299 72.761412 -40.196232 -133.71108 -222.00524 0 1209900 -222.00573 -222.00573 -3.1125088 -1.6156514 -1.2134139 -6.508461 -222.00573 0 1210000 -222.00574 -222.00574 -0.028870105 -1.4435212 0.88352418 0.47338675 -222.00574 0 1210100 -222.00575 -222.00575 1.0609875 -0.19156863 1.6631655 1.7113657 -222.00575 0 1210200 -222.00575 -222.00575 -0.013971591 -0.013186353 -0.0056196698 -0.023108751 -222.00575 0 1210300 -222.00575 -222.00575 -7.9802922e-05 0.0014633449 -0.0038339981 0.0021312445 -222.00575 0 1210400 -222.00575 -222.00575 0.00019079963 0.00041447883 -0.00040384574 0.00056176581 -222.00575 0 1210500 -222.00575 -222.00575 3.1324233e-05 3.6222461e-05 1.5230577e-05 4.2519661e-05 -222.00575 0 1210600 -222.00575 -222.00575 -8.7213395e-08 -8.9124474e-08 -7.2039252e-08 -1.0047646e-07 -222.00575 0 1210700 -222.00575 -222.00575 5.8179734e-09 1.9087752e-08 -1.5914302e-08 1.4280471e-08 -222.00575 0 1210785 -222.00575 -222.00575 -1.2251605e-09 9.2627196e-10 -1.8791394e-09 -2.7226142e-09 -222.00575 0 Loop time of 10.6089 on 1 procs for 973 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 = -222.005235529 -222.005747815 -222.005747815 Force two-norm initial, final = 0.354513 7.72195e-12 Force max component initial, final = 0.295264 6.0124e-12 Final line search alpha, max atom move = 1 6.0124e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1609 | 9.1609 | 9.1609 | 0.0 | 86.35 Neigh | 0.42254 | 0.42254 | 0.42254 | 0.0 | 3.98 Comm | 0.19801 | 0.19801 | 0.19801 | 0.0 | 1.87 Output | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.01 Modify | 0.019863 | 0.019863 | 0.019863 | 0.0 | 0.19 Other | | 0.807 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 102 Dangerous builds = 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 : 1210785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210785 -222.04945 -222.04945 -44.969169 101.96692 -56.120537 -180.75389 -222.04945 0 1210800 -222.05024 -222.05024 -21.489468 48.342304 -43.393147 -69.41756 -222.05024 0 1210900 -222.05039 -222.05039 -2.1528552 2.0194691 -0.45378453 -8.0242503 -222.05039 0 1211000 -222.0504 -222.0504 -0.016667112 -0.13631126 -0.31180922 0.39811915 -222.0504 0 1211100 -222.0504 -222.0504 -0.058444887 0.18786184 0.17661621 -0.53981271 -222.0504 0 1211200 -222.0504 -222.0504 0.0013949837 0.0042315443 0.0039401378 -0.0039867309 -222.0504 0 1211300 -222.0504 -222.0504 -0.0028793747 -0.0030149947 -0.0033188625 -0.0023042669 -222.0504 0 1211346 -222.0504 -222.0504 -0.00012913225 -0.00024938751 -0.00021565138 7.7642141e-05 -222.0504 0 Loop time of 6.15915 on 1 procs for 561 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 = -222.049447172 -222.050397257 -222.050397257 Force two-norm initial, final = 0.483912 1.0281e-06 Force max component initial, final = 0.399106 5.50496e-07 Final line search alpha, max atom move = 1 5.50496e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2159 | 5.2159 | 5.2159 | 0.0 | 84.69 Neigh | 0.35037 | 0.35037 | 0.35037 | 0.0 | 5.69 Comm | 0.23763 | 0.23763 | 0.23763 | 0.0 | 3.86 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.02 Other | | 0.3539 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 78 Dangerous builds = 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 : 1211346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211346 -222.10268 -222.10268 -39.607784 147.12172 -70.744459 -195.20061 -222.10268 0 1211400 -222.10395 -222.10395 1.9750865 -7.7443858 -0.24034522 13.90999 -222.10395 0 1211500 -222.104 -222.104 0.044113226 0.16436328 0.098711952 -0.13073555 -222.104 0 1211600 -222.104 -222.104 -0.05467481 0.0090390123 0.065188347 -0.23825179 -222.104 0 1211700 -222.104 -222.104 -7.2095701e-05 0.00080132443 -0.00098155528 -3.6056251e-05 -222.104 0 1211800 -222.104 -222.104 4.6818291e-06 5.5185429e-05 6.8927823e-05 -0.00011006777 -222.104 0 1211900 -222.104 -222.104 3.6068212e-09 -8.383569e-08 1.4024029e-07 -4.5584139e-08 -222.104 0 1212000 -222.104 -222.104 -1.2001951e-09 -1.5041737e-09 -1.8319065e-09 -2.6450505e-10 -222.104 0 1212027 -222.104 -222.104 -2.1833331e-10 -2.8392138e-10 7.8475003e-11 -4.4955356e-10 -222.104 0 Loop time of 7.36409 on 1 procs for 681 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.102678609 -222.103996182 -222.103996182 Force two-norm initial, final = 0.57252 1.72708e-12 Force max component initial, final = 0.430948 9.92573e-13 Final line search alpha, max atom move = 1 9.92573e-13 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4114 | 6.4114 | 6.4114 | 0.0 | 87.06 Neigh | 0.26231 | 0.26231 | 0.26231 | 0.0 | 3.56 Comm | 0.16966 | 0.16966 | 0.16966 | 0.0 | 2.30 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0013711 | 0.0013711 | 0.0013711 | 0.0 | 0.02 Other | | 0.5191 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1212027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212027 -222.16194 -222.16194 -58.763821 159.4317 -97.683193 -238.03997 -222.16194 0 1212100 -222.16363 -222.16363 -1.1527288 -2.6791034 1.3205088 -2.099592 -222.16363 0 1212200 -222.16366 -222.16366 -0.22076871 -0.30632111 -0.85845593 0.50247092 -222.16366 0 1212300 -222.16366 -222.16366 -0.17344562 0.095472558 -1.1458834 0.53007398 -222.16366 0 1212400 -222.16366 -222.16366 0.092906253 0.037354466 0.074690978 0.16667332 -222.16366 0 1212500 -222.16366 -222.16366 -0.0019994482 -0.005409446 -0.0039443219 0.0033554233 -222.16366 0 1212600 -222.16366 -222.16366 -7.0125155e-06 1.3701453e-05 0.00031492995 -0.00034966895 -222.16366 0 1212700 -222.16366 -222.16366 1.900422e-06 -5.0952243e-06 5.4042853e-06 5.3922051e-06 -222.16366 0 1212728 -222.16366 -222.16366 -2.5287041e-06 -7.2866888e-06 -3.1587605e-06 2.859337e-06 -222.16366 0 Loop time of 7.54195 on 1 procs for 701 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.161937115 -222.163656825 -222.163656825 Force two-norm initial, final = 0.679676 2.08035e-08 Force max component initial, final = 0.525445 1.60776e-08 Final line search alpha, max atom move = 1 1.60776e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6734 | 6.6734 | 6.6734 | 0.0 | 88.48 Neigh | 0.23653 | 0.23653 | 0.23653 | 0.0 | 3.14 Comm | 0.20587 | 0.20587 | 0.20587 | 0.0 | 2.73 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 0.02 Other | | 0.4245 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212728 -222.22264 -222.22264 -59.439941 171.16535 -109.25925 -240.22593 -222.22264 0 1212800 -222.22439 -222.22439 -10.143408 -15.314381 -1.2907789 -13.825063 -222.22439 0 1212900 -222.22442 -222.22442 -0.11117233 -0.2271831 -0.10149124 -0.0048426538 -222.22442 0 1213000 -222.22442 -222.22442 0.021187941 0.073008998 -0.031288794 0.021843618 -222.22442 0 1213100 -222.22442 -222.22442 0.059112033 0.12852591 0.08768382 -0.038873632 -222.22442 0 1213200 -222.22442 -222.22442 0.0071936608 0.017144839 -0.0060440603 0.010480204 -222.22442 0 1213300 -222.22442 -222.22442 3.2740409e-05 6.8783647e-05 -7.0231838e-05 9.9669417e-05 -222.22442 0 1213380 -222.22442 -222.22442 1.5958964e-05 2.5497312e-05 1.6512898e-05 5.8666829e-06 -222.22442 0 Loop time of 7.13529 on 1 procs for 652 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 = -222.2226372 -222.224420035 -222.224420035 Force two-norm initial, final = 0.705517 6.94474e-08 Force max component initial, final = 0.530183 5.62469e-08 Final line search alpha, max atom move = 1 5.62469e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1203 | 6.1203 | 6.1203 | 0.0 | 85.78 Neigh | 0.35198 | 0.35198 | 0.35198 | 0.0 | 4.93 Comm | 0.16491 | 0.16491 | 0.16491 | 0.0 | 2.31 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.021662 | 0.021662 | 0.021662 | 0.0 | 0.30 Other | | 0.4762 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213380 -222.2775 -222.2775 -52.880948 161.05562 -103.79532 -215.90315 -222.2775 0 1213400 -222.27875 -222.27875 -38.622138 -28.510444 -46.584131 -40.77184 -222.27875 0 1213500 -222.27897 -222.27897 -2.8664969 -2.507139 2.1155769 -8.2079287 -222.27897 0 1213600 -222.27897 -222.27897 -0.1524742 -0.26081552 -0.35000319 0.15339612 -222.27897 0 1213700 -222.27897 -222.27897 -0.034828052 -0.071333323 -0.044500625 0.011349792 -222.27897 0 1213800 -222.27897 -222.27897 -0.006312766 -0.007363325 -0.0070194133 -0.0045555596 -222.27897 0 1213900 -222.27897 -222.27897 -0.0022384529 -0.0012626339 -0.0032979351 -0.0021547897 -222.27897 0 1214000 -222.27897 -222.27897 -5.1858073e-05 -4.1207792e-05 -6.7967685e-05 -4.639874e-05 -222.27897 0 1214050 -222.27897 -222.27897 -1.6904014e-06 -1.9312346e-06 -1.2748739e-06 -1.8650956e-06 -222.27897 0 Loop time of 7.31647 on 1 procs for 670 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 = -222.277501473 -222.278974413 -222.278974413 Force two-norm initial, final = 0.64705 8.25472e-09 Force max component initial, final = 0.476424 4.2597e-09 Final line search alpha, max atom move = 1 4.2597e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2949 | 6.2949 | 6.2949 | 0.0 | 86.04 Neigh | 0.39763 | 0.39763 | 0.39763 | 0.0 | 5.43 Comm | 0.16519 | 0.16519 | 0.16519 | 0.0 | 2.26 Output | 0.020602 | 0.020602 | 0.020602 | 0.0 | 0.28 Modify | 0.021995 | 0.021995 | 0.021995 | 0.0 | 0.30 Other | | 0.4161 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214050 -222.31853 -222.31853 -38.698215 150.82283 -104.95263 -161.96485 -222.31853 0 1214100 -222.3194 -222.3194 -4.1405496 -21.821236 10.142692 -0.74310498 -222.3194 0 1214200 -222.31943 -222.31943 -1.7790875 -1.6788628 -1.9162104 -1.7421893 -222.31943 0 1214300 -222.31943 -222.31943 0.10932163 0.4838324 -0.34506275 0.18919526 -222.31943 0 1214400 -222.31943 -222.31943 -0.00049346755 0.010700055 -0.0035365167 -0.0086439408 -222.31943 0 1214419 -222.31943 -222.31943 0.0018769108 -0.0016355822 0.0062345846 0.00103173 -222.31943 0 Loop time of 4.09573 on 1 procs for 369 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 = -222.318527708 -222.319426896 -222.319426896 Force two-norm initial, final = 0.547332 3.12258e-05 Force max component initial, final = 0.35735 1.37569e-05 Final line search alpha, max atom move = 1 1.37569e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6302 | 3.6302 | 3.6302 | 0.0 | 88.63 Neigh | 0.21817 | 0.21817 | 0.21817 | 0.0 | 5.33 Comm | 0.078321 | 0.078321 | 0.078321 | 0.0 | 1.91 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.02 Other | | 0.1681 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1214419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214419 -222.3387 -222.3387 -11.397885 138.26758 -94.934372 -77.526867 -222.3387 0 1214500 -222.33896 -222.33896 -0.8486005 -0.10193904 -1.7406643 -0.70319819 -222.33896 0 1214600 -222.33897 -222.33897 0.10002335 -0.058111909 0.20250878 0.15567318 -222.33897 0 1214700 -222.33897 -222.33897 0.023119052 0.027132987 0.031417982 0.010806187 -222.33897 0 1214800 -222.33897 -222.33897 0.017087859 -0.0093904489 0.063547673 -0.0028936462 -222.33897 0 1214900 -222.33897 -222.33897 -0.0037230784 0.0001071595 -0.0055333458 -0.005743049 -222.33897 0 1215000 -222.33897 -222.33897 1.7653363e-06 -2.326721e-05 1.4528911e-05 1.4034307e-05 -222.33897 0 1215012 -222.33897 -222.33897 2.1128392e-05 2.8803032e-05 1.8306982e-05 1.627516e-05 -222.33897 0 Loop time of 6.27521 on 1 procs for 593 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 = -222.338701364 -222.338966562 -222.338966562 Force two-norm initial, final = 0.409991 8.38193e-08 Force max component initial, final = 0.30503 6.35238e-08 Final line search alpha, max atom move = 1 6.35238e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5159 | 5.5159 | 5.5159 | 0.0 | 87.90 Neigh | 0.17961 | 0.17961 | 0.17961 | 0.0 | 2.86 Comm | 0.15996 | 0.15996 | 0.15996 | 0.0 | 2.55 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.02 Other | | 0.4184 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 38 Dangerous builds = 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 : 1215012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215012 -222.33253 -222.33253 20.719661 117.09655 -83.273776 28.336204 -222.33253 0 1215100 -222.33261 -222.33261 0.34467143 2.2503928 0.26235608 -1.4787346 -222.33261 0 1215200 -222.33262 -222.33262 -0.00010496881 0.3798215 -0.25529588 -0.12484053 -222.33262 0 1215300 -222.33262 -222.33262 -0.13413333 -0.18749665 0.1418196 -0.35672294 -222.33262 0 1215400 -222.33262 -222.33262 0.011714825 0.0097556661 0.012451053 0.012937757 -222.33262 0 1215500 -222.33262 -222.33262 -0.0010498473 -0.0018437496 -0.0025163092 0.0012105168 -222.33262 0 1215513 -222.33262 -222.33262 0.003412523 0.0033329214 -0.019913822 0.02681847 -222.33262 0 Loop time of 5.20074 on 1 procs for 501 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.332526797 -222.332617682 -222.332617682 Force two-norm initial, final = 0.323867 7.4208e-05 Force max component initial, final = 0.258317 5.91634e-05 Final line search alpha, max atom move = 1 5.91634e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7278 | 4.7278 | 4.7278 | 0.0 | 90.91 Neigh | 0.027877 | 0.027877 | 0.027877 | 0.0 | 0.54 Comm | 0.10658 | 0.10658 | 0.10658 | 0.0 | 2.05 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.02 Other | | 0.3373 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 12 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 : 1215513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215513 -222.29708 -222.29708 14.806267 16.134348 -87.536965 115.82142 -222.29708 0 1215600 -222.29766 -222.29766 -0.22814684 0.23268268 0.86826179 -1.785385 -222.29766 0 1215700 -222.29766 -222.29766 -0.487554 -1.7836862 -0.61175564 0.93277985 -222.29766 0 1215800 -222.29766 -222.29766 1.0388051 0.38214027 1.2178624 1.5164128 -222.29766 0 1215900 -222.29766 -222.29766 -0.33447786 -0.53503432 -0.19391073 -0.27448853 -222.29766 0 1216000 -222.29766 -222.29766 0.012730738 0.023324588 0.013991859 0.00087576809 -222.29766 0 1216100 -222.29766 -222.29766 0.0010889589 0.004239867 0.0034680847 -0.004441075 -222.29766 0 1216118 -222.29766 -222.29766 -6.5976574e-05 0.0022967321 0.00065133874 -0.0031460005 -222.29766 0 Loop time of 6.54114 on 1 procs for 605 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 = -222.297083652 -222.297664912 -222.297664912 Force two-norm initial, final = 0.330486 1.25967e-05 Force max component initial, final = 0.255516 6.93998e-06 Final line search alpha, max atom move = 1 6.93998e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3778 | 5.3778 | 5.3778 | 0.0 | 82.21 Neigh | 0.32 | 0.32 | 0.32 | 0.0 | 4.89 Comm | 0.27786 | 0.27786 | 0.27786 | 0.0 | 4.25 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.02 Other | | 0.5641 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216118 -222.23449 -222.23449 62.33967 3.8892483 -71.049981 254.17974 -222.23449 0 1216200 -222.23635 -222.23635 -1.9201982 4.1385465 -6.3887899 -3.5103512 -222.23635 0 1216300 -222.23638 -222.23638 -0.20916604 0.43786134 -2.4152838 1.3499243 -222.23638 0 1216400 -222.23638 -222.23638 0.58878155 0.097416551 1.4435377 0.22539042 -222.23638 0 1216500 -222.23638 -222.23638 -0.048957647 0.058004938 0.078523736 -0.28340162 -222.23638 0 1216600 -222.23638 -222.23638 -0.022977242 -0.0025214849 -0.0081385834 -0.058271656 -222.23638 0 1216700 -222.23638 -222.23638 -4.1285827e-06 0.004399368 -0.0021607771 -0.0022509766 -222.23638 0 1216800 -222.23638 -222.23638 -1.0561851e-06 5.7158469e-05 -5.7052377e-05 -3.2746472e-06 -222.23638 0 1216884 -222.23638 -222.23638 2.8554173e-07 2.4222402e-06 -2.3359401e-06 7.7032507e-07 -222.23638 0 Loop time of 8.18449 on 1 procs for 766 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.234487388 -222.236382124 -222.236382124 Force two-norm initial, final = 0.598293 7.74258e-09 Force max component initial, final = 0.560801 5.3453e-09 Final line search alpha, max atom move = 1 5.3453e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0034 | 7.0034 | 7.0034 | 0.0 | 85.57 Neigh | 0.26125 | 0.26125 | 0.26125 | 0.0 | 3.19 Comm | 0.2918 | 0.2918 | 0.2918 | 0.0 | 3.57 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.0019991 | 0.0019991 | 0.0019991 | 0.0 | 0.02 Other | | 0.6258 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216884 -222.14837 -222.14837 80.595151 -40.640709 -71.125814 353.55198 -222.14837 0 1216900 -222.1513 -222.1513 9.0059169 14.235825 9.1499256 3.6319999 -222.1513 0 1217000 -222.15186 -222.15186 -5.1324075 -5.0387315 -9.5699438 -0.78854716 -222.15186 0 1217100 -222.15188 -222.15188 0.60564138 0.83702294 0.90483829 0.075062893 -222.15188 0 1217200 -222.15189 -222.15189 0.012214411 -0.048577319 0.043987932 0.041232619 -222.15189 0 1217300 -222.15189 -222.15189 -0.0032732639 -0.0097406348 0.091287532 -0.091366689 -222.15189 0 1217400 -222.15189 -222.15189 0.0026902586 0.0045467561 0.0029025757 0.00062144387 -222.15189 0 1217500 -222.15189 -222.15189 0.00010436939 2.5975241e-05 9.6640137e-05 0.00019049278 -222.15189 0 1217533 -222.15189 -222.15189 6.1516524e-05 9.3826925e-05 6.0698394e-05 3.0024253e-05 -222.15189 0 Loop time of 7.51406 on 1 procs for 649 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.14836971 -222.151886704 -222.151886704 Force two-norm initial, final = 0.822558 2.56384e-07 Force max component initial, final = 0.780171 2.07118e-07 Final line search alpha, max atom move = 1 2.07118e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1483 | 6.1483 | 6.1483 | 0.0 | 81.82 Neigh | 0.73777 | 0.73777 | 0.73777 | 0.0 | 9.82 Comm | 0.17455 | 0.17455 | 0.17455 | 0.0 | 2.32 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.017526 | 0.017526 | 0.017526 | 0.0 | 0.23 Other | | 0.4357 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 193 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 : 1217533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217533 -222.04613 -222.04613 92.448401 -76.724285 -72.222956 426.29244 -222.04613 0 1217600 -222.0509 -222.0509 1.4557755 3.5617097 0.4074557 0.398161 -222.0509 0 1217700 -222.05103 -222.05103 1.4884264 1.42405 1.5892022 1.4520269 -222.05103 0 1217800 -222.05103 -222.05103 -0.77011005 -0.9762565 -1.5375602 0.2034866 -222.05103 0 1217900 -222.05103 -222.05103 -0.43951496 -0.46937547 0.14972249 -0.99889188 -222.05103 0 1218000 -222.05103 -222.05103 -0.29338714 0.36913095 -0.49397994 -0.75531242 -222.05103 0 1218100 -222.05103 -222.05103 -0.21277456 -0.25353639 -0.202209 -0.18257828 -222.05103 0 1218200 -222.05103 -222.05103 0.064615951 0.062462557 0.037611579 0.093773717 -222.05103 0 1218300 -222.05103 -222.05103 0.0027399474 0.029846798 0.011583634 -0.033210589 -222.05103 0 1218400 -222.05103 -222.05103 0.0047771601 0.0071928367 -0.01577509 0.022913734 -222.05103 0 1218500 -222.05103 -222.05103 -7.2146684e-05 3.3432999e-07 -0.00030514211 8.8367728e-05 -222.05103 0 1218600 -222.05103 -222.05103 3.719617e-08 -2.4764271e-07 2.9628171e-07 6.2949509e-08 -222.05103 0 1218700 -222.05103 -222.05103 -1.0056823e-09 6.9874759e-09 -1.0870728e-08 8.6620554e-10 -222.05103 0 1218731 -222.05103 -222.05103 1.4499585e-09 2.0808437e-09 -5.5601053e-10 2.8250422e-09 -222.05103 0 Loop time of 12.8023 on 1 procs for 1198 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.046133116 -222.051032927 -222.051032927 Force two-norm initial, final = 0.994688 1.37821e-11 Force max component initial, final = 0.940899 6.23417e-12 Final line search alpha, max atom move = 1 6.23417e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.959 | 10.959 | 10.959 | 0.0 | 85.61 Neigh | 0.47381 | 0.47381 | 0.47381 | 0.0 | 3.70 Comm | 0.37169 | 0.37169 | 0.37169 | 0.0 | 2.90 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0024438 | 0.0024438 | 0.0024438 | 0.0 | 0.02 Other | | 0.9946 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1218731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218731 -221.93592 -221.93592 110.07752 -101.83122 -40.863587 472.92737 -221.93592 0 1218800 -221.9416 -221.9416 1.9121991 1.0556557 -2.7862311 7.4671727 -221.9416 0 1218900 -221.94174 -221.94174 -1.4686807 -2.3492354 -2.7158917 0.65908502 -221.94174 0 1219000 -221.94175 -221.94175 0.27183066 0.12969934 -0.22966895 0.91546157 -221.94175 0 1219100 -221.94175 -221.94175 0.10573331 0.25785161 0.05639678 0.0029515385 -221.94175 0 1219200 -221.94175 -221.94175 -0.0021563853 -0.001574235 0.14816556 -0.15306048 -221.94175 0 1219300 -221.94175 -221.94175 0.074648028 0.13244822 0.19693636 -0.1054405 -221.94175 0 1219400 -221.94175 -221.94175 0.020461585 0.083608497 0.001297609 -0.023521353 -221.94175 0 1219500 -221.94175 -221.94175 -0.032052499 -0.034681606 -0.023297794 -0.038178098 -221.94175 0 1219569 -221.94175 -221.94175 0.00036535988 0.00026417032 0.00035404292 0.00047786641 -221.94175 0 Loop time of 8.89132 on 1 procs for 838 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.935924478 -221.941754852 -221.941754852 Force two-norm initial, final = 1.09951 1.46851e-06 Force max component initial, final = 1.04411 1.05482e-06 Final line search alpha, max atom move = 1 1.05482e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5905 | 7.5905 | 7.5905 | 0.0 | 85.37 Neigh | 0.52817 | 0.52817 | 0.52817 | 0.0 | 5.94 Comm | 0.21523 | 0.21523 | 0.21523 | 0.0 | 2.42 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0017107 | 0.0017107 | 0.0017107 | 0.0 | 0.02 Other | | 0.5554 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1219569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219569 -221.82521 -221.82521 113.0311 -131.36353 -15.136619 485.59346 -221.82521 0 1219600 -221.83075 -221.83075 -15.702031 -13.469264 -22.997334 -10.639493 -221.83075 0 1219700 -221.83119 -221.83119 -0.17309067 -0.33662533 -0.097642055 -0.08500464 -221.83119 0 1219800 -221.83119 -221.83119 0.13837205 -0.16083064 0.24144784 0.33449894 -221.83119 0 1219900 -221.83119 -221.83119 -0.003656301 0.12562602 -0.068945188 -0.06764973 -221.83119 0 1220000 -221.83119 -221.83119 0.0070410041 0.007302291 0.0064013064 0.0074194148 -221.83119 0 1220100 -221.83119 -221.83119 0.0016053821 0.00107058 -0.0019802029 0.0057257693 -221.83119 0 1220200 -221.83119 -221.83119 1.4443568e-05 4.0225433e-06 -4.509138e-05 8.4399542e-05 -221.83119 0 1220223 -221.83119 -221.83119 -7.5972653e-06 2.9302569e-06 -1.3254563e-05 -1.246749e-05 -221.83119 0 Loop time of 6.81108 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.825212561 -221.831194738 -221.831194738 Force two-norm initial, final = 1.13891 4.46987e-08 Force max component initial, final = 1.0724 2.92793e-08 Final line search alpha, max atom move = 1 2.92793e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8325 | 5.8325 | 5.8325 | 0.0 | 85.63 Neigh | 0.39415 | 0.39415 | 0.39415 | 0.0 | 5.79 Comm | 0.14346 | 0.14346 | 0.14346 | 0.0 | 2.11 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.02 Other | | 0.4394 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1220223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220223 -221.86742 -221.86742 -24.116157 -0.8358216 76.923171 -148.43582 -221.86742 0 1220300 -221.86802 -221.86802 0.36645395 -1.5632234 0.91649688 1.7460884 -221.86802 0 1220400 -221.86803 -221.86803 -0.14279902 0.23916518 -0.19049956 -0.47706269 -221.86803 0 1220500 -221.86803 -221.86803 0.0062076935 0.012165099 0.0051490945 0.0013088871 -221.86803 0 1220600 -221.86803 -221.86803 -0.041886934 0.047135809 -0.11217438 -0.06062223 -221.86803 0 1220700 -221.86803 -221.86803 0.00046859348 -0.0005815943 0.0013975788 0.00058979598 -221.86803 0 1220800 -221.86803 -221.86803 1.5418439e-07 1.6101907e-06 3.4335812e-06 -4.5812188e-06 -221.86803 0 1220900 -221.86803 -221.86803 2.4429523e-07 3.5072707e-07 2.9543264e-07 8.6725972e-08 -221.86803 0 1220994 -221.86803 -221.86803 -1.2227571e-09 -2.2772286e-08 -1.3448888e-08 3.2552902e-08 -221.86803 0 Loop time of 7.7684 on 1 procs for 771 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.867419894 -221.868026932 -221.868026932 Force two-norm initial, final = 0.377007 9.93283e-11 Force max component initial, final = 0.327917 7.19198e-11 Final line search alpha, max atom move = 1 7.19198e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8735 | 6.8735 | 6.8735 | 0.0 | 88.48 Neigh | 0.18925 | 0.18925 | 0.18925 | 0.0 | 2.44 Comm | 0.2309 | 0.2309 | 0.2309 | 0.0 | 2.97 Output | 0.020584 | 0.020584 | 0.020584 | 0.0 | 0.26 Modify | 0.001564 | 0.001564 | 0.001564 | 0.0 | 0.02 Other | | 0.4526 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1220994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220994 -221.76114 -221.76114 90.068869 -156.0921 -4.2916494 430.59036 -221.76114 0 1221000 -221.76449 -221.76449 -16.642701 -15.111998 -17.150145 -17.665961 -221.76449 0 1221100 -221.766 -221.766 -0.13040317 9.9947993 7.0135984 -17.399607 -221.766 0 1221200 -221.76602 -221.76602 0.087385591 -0.53483836 0.13774814 0.659247 -221.76602 0 1221300 -221.76602 -221.76602 0.33347787 -0.18532684 1.3323086 -0.14654815 -221.76602 0 1221400 -221.76603 -221.76603 0.097955011 -0.084639807 0.63072709 -0.25222225 -221.76603 0 1221500 -221.76603 -221.76603 -0.074836684 0.076108718 -0.11013769 -0.19048108 -221.76603 0 1221600 -221.76603 -221.76603 0.00025950784 -0.0020903719 0.00023663958 0.0026322559 -221.76603 0 1221700 -221.76603 -221.76603 0.023358315 0.023586072 0.024421758 0.022067115 -221.76603 0 1221800 -221.76603 -221.76603 1.4958268e-08 2.6374302e-06 -2.3603785e-06 -2.3217696e-07 -221.76603 0 1221900 -221.76603 -221.76603 3.0643093e-08 1.1877207e-07 -2.1928052e-08 -4.9147413e-09 -221.76603 0 1222000 -221.76603 -221.76603 1.0591491e-08 -7.4513e-10 -4.5285378e-09 3.7048142e-08 -221.76603 0 1222061 -221.76603 -221.76603 -1.8600333e-09 9.6582341e-10 -2.2786338e-09 -4.2672896e-09 -221.76603 0 Loop time of 10.9189 on 1 procs for 1067 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.761135915 -221.766026673 -221.766026673 Force two-norm initial, final = 1.03692 1.17254e-11 Force max component initial, final = 0.951159 9.42482e-12 Final line search alpha, max atom move = 1 9.42482e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5251 | 9.5251 | 9.5251 | 0.0 | 87.23 Neigh | 0.4893 | 0.4893 | 0.4893 | 0.0 | 4.48 Comm | 0.19241 | 0.19241 | 0.19241 | 0.0 | 1.76 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.022586 | 0.022586 | 0.022586 | 0.0 | 0.21 Other | | 0.6892 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1222061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222061 -221.66801 -221.66801 88.845331 -137.29402 1.922839 401.90718 -221.66801 0 1222100 -221.67204 -221.67204 29.92887 31.875401 16.659987 41.251222 -221.67204 0 1222200 -221.67233 -221.67233 0.61712787 1.4911882 0.30375454 0.056440902 -221.67233 0 1222300 -221.67234 -221.67234 -1.6110496 -2.4333966 -1.8611758 -0.53857645 -221.67234 0 1222400 -221.67234 -221.67234 0.00092289348 0.062149359 -0.15130584 0.091925163 -221.67234 0 1222500 -221.67234 -221.67234 -0.036273217 -0.032416764 -0.024320386 -0.052082502 -221.67234 0 1222600 -221.67234 -221.67234 -0.036987724 -0.095516569 -0.052957953 0.037511349 -221.67234 0 1222700 -221.67234 -221.67234 -0.016177697 -0.0053809699 -0.033748256 -0.0094038633 -221.67234 0 1222800 -221.67234 -221.67234 0.022440919 0.031837381 0.0033459022 0.032139473 -221.67234 0 1222900 -221.67234 -221.67234 1.0763973e-06 1.8536118e-06 6.465047e-07 7.2907548e-07 -221.67234 0 1222947 -221.67234 -221.67234 -4.793704e-07 1.6383289e-07 -1.0617984e-06 -5.4014565e-07 -221.67234 0 Loop time of 9.15848 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.668009789 -221.672337637 -221.672337637 Force two-norm initial, final = 0.961771 3.19868e-09 Force max component initial, final = 0.888041 2.34666e-09 Final line search alpha, max atom move = 1 2.34666e-09 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9301 | 7.9301 | 7.9301 | 0.0 | 86.59 Neigh | 0.43836 | 0.43836 | 0.43836 | 0.0 | 4.79 Comm | 0.23485 | 0.23485 | 0.23485 | 0.0 | 2.56 Output | 0.020617 | 0.020617 | 0.020617 | 0.0 | 0.23 Modify | 0.022095 | 0.022095 | 0.022095 | 0.0 | 0.24 Other | | 0.5125 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1222947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222947 -221.58694 -221.58694 76.612107 -125.74848 3.5129099 352.07189 -221.58694 0 1223000 -221.59005 -221.59005 6.0541819 9.2504522 2.2962838 6.6158096 -221.59005 0 1223100 -221.59015 -221.59015 0.4575401 1.7018559 0.61840188 -0.94763748 -221.59015 0 1223200 -221.59015 -221.59015 -0.18233659 -1.0701106 0.38628373 0.13681707 -221.59015 0 1223300 -221.59015 -221.59015 -0.35250891 1.2357707 -0.81185594 -1.4814415 -221.59015 0 1223400 -221.59015 -221.59015 0.0070143559 -0.23103213 0.27361122 -0.021536017 -221.59015 0 1223500 -221.59015 -221.59015 0.0069696625 0.009021133 0.0056876805 0.0062001741 -221.59015 0 1223600 -221.59015 -221.59015 -0.00076170644 -0.0019975216 0.00086892154 -0.0011565192 -221.59015 0 1223658 -221.59015 -221.59015 0.010802034 0.010718769 0.0098541116 0.011833223 -221.59015 0 Loop time of 7.38494 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.586941952 -221.590150217 -221.590150217 Force two-norm initial, final = 0.846613 4.15135e-05 Force max component initial, final = 0.778166 2.61519e-05 Final line search alpha, max atom move = 1 2.61519e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3566 | 6.3566 | 6.3566 | 0.0 | 86.07 Neigh | 0.3698 | 0.3698 | 0.3698 | 0.0 | 5.01 Comm | 0.17802 | 0.17802 | 0.17802 | 0.0 | 2.41 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.033917 | 0.033917 | 0.033917 | 0.0 | 0.46 Other | | 0.4464 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1223658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223658 -221.51902 -221.51902 76.057592 -95.000243 8.9327331 314.24029 -221.51902 0 1223700 -221.52125 -221.52125 -3.7619351 -12.173278 8.0379122 -7.1504399 -221.52125 0 1223800 -221.52138 -221.52138 -9.4929035 -19.239605 -6.1631165 -3.0759892 -221.52138 0 1223900 -221.52141 -221.52141 -1.1732881 -0.99511905 -1.8154875 -0.70925766 -221.52141 0 1224000 -221.52141 -221.52141 -0.073275765 -0.47917025 0.25193672 0.0074062343 -221.52141 0 1224100 -221.52141 -221.52141 0.078813383 0.058514671 0.088929898 0.08899558 -221.52141 0 1224200 -221.52141 -221.52141 0.043254119 0.085726316 0.041311301 0.0027247399 -221.52141 0 1224300 -221.52141 -221.52141 0.060536614 0.042944554 0.095727037 0.042938252 -221.52141 0 1224400 -221.52141 -221.52141 0.11596437 -0.12410947 0.078108128 0.39389444 -221.52141 0 1224500 -221.52141 -221.52141 -0.0010811163 -0.0011418784 -0.0010134345 -0.0010880361 -221.52141 0 1224600 -221.52141 -221.52141 -7.3760848e-05 -6.6993558e-05 -6.9949083e-05 -8.4339903e-05 -221.52141 0 1224606 -221.52141 -221.52141 -5.1187306e-05 -0.00014964225 -0.000137862 0.00013394233 -221.52141 0 Loop time of 10.0222 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 = -221.519015966 -221.521412311 -221.521412311 Force two-norm initial, final = 0.742604 6.0546e-07 Force max component initial, final = 0.694719 3.30945e-07 Final line search alpha, max atom move = 1 3.30945e-07 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3457 | 8.3457 | 8.3457 | 0.0 | 83.27 Neigh | 0.5769 | 0.5769 | 0.5769 | 0.0 | 5.76 Comm | 0.3494 | 0.3494 | 0.3494 | 0.0 | 3.49 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0019574 | 0.0019574 | 0.0019574 | 0.0 | 0.02 Other | | 0.7479 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 163 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 : 1224606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224606 -221.46593 -221.46593 59.95082 -74.288008 8.1972342 245.94323 -221.46593 0 1224700 -221.46738 -221.46738 -0.58913205 -6.0725315 1.8355728 2.4695625 -221.46738 0 1224800 -221.46739 -221.46739 0.33282861 -0.017915388 1.0522015 -0.03580033 -221.46739 0 1224900 -221.46739 -221.46739 -0.0015107525 0.011401891 -0.010296448 -0.0056376998 -221.46739 0 1225000 -221.46739 -221.46739 -0.0050953264 -0.0049878308 -0.005547386 -0.0047507624 -221.46739 0 1225100 -221.46739 -221.46739 -1.028843e-06 0.00012364774 -0.00011562104 -1.1113231e-05 -221.46739 0 1225200 -221.46739 -221.46739 1.2742048e-07 2.8607099e-07 -1.8881116e-08 1.1507157e-07 -221.46739 0 1225208 -221.46739 -221.46739 1.5399726e-09 7.5602358e-09 -7.2666257e-10 -2.2136555e-09 -221.46739 0 Loop time of 6.23802 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 = -221.465929018 -221.467393853 -221.467393853 Force two-norm initial, final = 0.581195 7.4822e-11 Force max component initial, final = 0.543859 1.74182e-11 Final line search alpha, max atom move = 1 1.74182e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3758 | 5.3758 | 5.3758 | 0.0 | 86.18 Neigh | 0.25904 | 0.25904 | 0.25904 | 0.0 | 4.15 Comm | 0.14056 | 0.14056 | 0.14056 | 0.0 | 2.25 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.021498 | 0.021498 | 0.021498 | 0.0 | 0.34 Other | | 0.4409 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 74 Dangerous builds = 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 : 1225208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225208 -221.42881 -221.42881 28.305322 -76.995276 -4.2907737 166.20201 -221.42881 0 1225300 -221.42948 -221.42948 -0.032347697 -1.3155109 0.55565227 0.66281554 -221.42948 0 1225400 -221.42948 -221.42948 0.1499548 0.38372497 -0.16499244 0.23113186 -221.42948 0 1225500 -221.42948 -221.42948 0.11955548 0.093625242 -0.073738443 0.33877965 -221.42948 0 1225600 -221.42948 -221.42948 0.010407134 0.011057066 0.0081527604 0.012011577 -221.42948 0 1225700 -221.42948 -221.42948 0.00012894234 0.00013979534 0.0001120515 0.00013498017 -221.42948 0 1225791 -221.42948 -221.42948 -3.7101208e-07 4.8236235e-07 -1.0844691e-06 -5.1092947e-07 -221.42948 0 Loop time of 5.93313 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 = -221.428808268 -221.429484133 -221.429484133 Force two-norm initial, final = 0.413358 2.86859e-09 Force max component initial, final = 0.367596 2.39875e-09 Final line search alpha, max atom move = 1 2.39875e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2014 | 5.2014 | 5.2014 | 0.0 | 87.67 Neigh | 0.1623 | 0.1623 | 0.1623 | 0.0 | 2.74 Comm | 0.16273 | 0.16273 | 0.16273 | 0.0 | 2.74 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 0.02 Other | | 0.4052 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 1225791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225791 -221.40834 -221.40834 36.859817 -14.345787 6.7380663 118.18717 -221.40834 0 1225800 -221.40853 -221.40853 -33.412315 -34.381878 5.3568066 -71.211873 -221.40853 0 1225900 -221.40861 -221.40861 -0.49731821 4.7445651 -4.5029259 -1.7335938 -221.40861 0 1226000 -221.40862 -221.40862 0.45710118 -0.64986779 1.3232068 0.69796451 -221.40862 0 1226100 -221.40862 -221.40862 0.10382231 -0.15312187 0.27329457 0.19129423 -221.40862 0 1226200 -221.40862 -221.40862 0.010158358 -0.011101742 0.11073061 -0.069153793 -221.40862 0 1226300 -221.40862 -221.40862 -0.0066849062 0.016550119 -0.030888941 -0.0057158964 -221.40862 0 1226400 -221.40862 -221.40862 -0.0076656024 -0.041250282 0.013751109 0.0045023655 -221.40862 0 1226480 -221.40862 -221.40862 0.0052469515 -0.00693839 0.017415066 0.0052641783 -221.40862 0 Loop time of 7.10563 on 1 procs for 689 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.408340082 -221.408624934 -221.408624934 Force two-norm initial, final = 0.268446 4.72061e-05 Force max component initial, final = 0.261427 3.85254e-05 Final line search alpha, max atom move = 1 3.85254e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.078 | 6.078 | 6.078 | 0.0 | 85.54 Neigh | 0.3009 | 0.3009 | 0.3009 | 0.0 | 4.23 Comm | 0.2091 | 0.2091 | 0.2091 | 0.0 | 2.94 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 0.02 Other | | 0.5159 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 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 : 1226480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226480 -221.40475 -221.40475 18.026774 9.6717134 4.29703 40.111579 -221.40475 0 1226500 -221.40479 -221.40479 -0.64018936 0.46475195 -1.4937061 -0.89161398 -221.40479 0 1226600 -221.4048 -221.4048 -0.77005426 -0.75891683 -0.98900116 -0.56224481 -221.4048 0 1226700 -221.4048 -221.4048 -0.60978334 -0.37627877 -0.40835167 -1.0447196 -221.4048 0 1226800 -221.4048 -221.4048 -0.2956377 -0.14123078 -0.54614358 -0.19953872 -221.4048 0 1226900 -221.4048 -221.4048 0.011985472 -0.24187563 0.23124714 0.046584906 -221.4048 0 1227000 -221.4048 -221.4048 0.11716003 0.068828054 0.19357528 0.089076745 -221.4048 0 1227100 -221.4048 -221.4048 0.13302345 0.14998046 0.13052974 0.11856016 -221.4048 0 1227200 -221.4048 -221.4048 0.010717171 0.037793258 0.03360342 -0.039245164 -221.4048 0 1227300 -221.4048 -221.4048 -0.00031508624 -0.0002150057 -0.00047916053 -0.00025109248 -221.4048 0 1227372 -221.4048 -221.4048 7.0225009e-07 -3.2961944e-09 6.7119896e-06 -4.6019431e-06 -221.4048 0 Loop time of 8.85154 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.404749667 -221.404804151 -221.404804151 Force two-norm initial, final = 0.0935581 7.35431e-08 Force max component initial, final = 0.0887356 1.71349e-08 Final line search alpha, max atom move = 1 1.71349e-08 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9916 | 7.9916 | 7.9916 | 0.0 | 90.28 Neigh | 0.046845 | 0.046845 | 0.046845 | 0.0 | 0.53 Comm | 0.25806 | 0.25806 | 0.25806 | 0.0 | 2.92 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0018318 | 0.0018318 | 0.0018318 | 0.0 | 0.02 Other | | 0.5529 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227372 -221.4176 -221.4176 -13.91775 18.46208 -1.4551143 -58.760216 -221.4176 0 1227400 -221.41769 -221.41769 -0.21475084 0.26433431 0.6782832 -1.58687 -221.41769 0 1227500 -221.4177 -221.4177 -0.0084136666 0.80441391 -0.10298676 -0.72666815 -221.4177 0 1227600 -221.4177 -221.4177 0.22684188 -0.24237751 0.90142774 0.021475418 -221.4177 0 1227700 -221.4177 -221.4177 0.13045445 -0.15294954 -0.37719227 0.92150515 -221.4177 0 1227800 -221.4177 -221.4177 -0.0043166315 -0.003859304 -0.00066126185 -0.0084293286 -221.4177 0 1227900 -221.4177 -221.4177 -6.3494161e-05 -0.00017729762 0.0002659289 -0.00027911376 -221.4177 0 1228000 -221.4177 -221.4177 -1.7068458e-05 1.4544877e-05 -4.2234238e-05 -2.3516013e-05 -221.4177 0 1228100 -221.4177 -221.4177 2.304378e-09 4.4826064e-08 -8.4628464e-08 4.6715534e-08 -221.4177 0 1228167 -221.4177 -221.4177 3.3416286e-08 -4.3688474e-08 1.158438e-07 2.8093535e-08 -221.4177 0 Loop time of 7.96179 on 1 procs for 795 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.417604645 -221.41770077 -221.41770077 Force two-norm initial, final = 0.139627 2.81645e-10 Force max component initial, final = 0.129997 2.56275e-10 Final line search alpha, max atom move = 1 2.56275e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2102 | 7.2102 | 7.2102 | 0.0 | 90.56 Neigh | 0.095391 | 0.095391 | 0.095391 | 0.0 | 1.20 Comm | 0.23902 | 0.23902 | 0.23902 | 0.0 | 3.00 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.02 Other | | 0.4152 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 1228167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228167 -221.44652 -221.44652 -10.784843 71.355763 2.3504589 -106.06075 -221.44652 0 1228200 -221.44686 -221.44686 0.92651932 1.3862835 1.2769612 0.11631322 -221.44686 0 1228300 -221.44687 -221.44687 0.34862768 0.27567685 1.8292236 -1.0590174 -221.44687 0 1228400 -221.44687 -221.44687 -0.1466385 0.059944482 -0.45145925 -0.04840072 -221.44687 0 1228500 -221.44687 -221.44687 0.11041292 0.049227628 0.17483333 0.10717782 -221.44687 0 1228600 -221.44687 -221.44687 0.0028767973 0.0067179523 -0.0018709515 0.0037833912 -221.44687 0 1228607 -221.44687 -221.44687 -0.0010728013 -0.0009580506 -0.0011485517 -0.0011118016 -221.44687 0 Loop time of 4.55463 on 1 procs for 440 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.446522035 -221.446871538 -221.446871538 Force two-norm initial, final = 0.289209 5.5427e-06 Force max component initial, final = 0.23463 2.5408e-06 Final line search alpha, max atom move = 1 2.5408e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9801 | 3.9801 | 3.9801 | 0.0 | 87.39 Neigh | 0.17451 | 0.17451 | 0.17451 | 0.0 | 3.83 Comm | 0.076156 | 0.076156 | 0.076156 | 0.0 | 1.67 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.021194 | 0.021194 | 0.021194 | 0.0 | 0.47 Other | | 0.3025 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 1228607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228607 -221.49259 -221.49259 -56.859514 64.677851 -11.866825 -223.38957 -221.49259 0 1228700 -221.49375 -221.49375 -0.7550582 -2.3446166 -0.96401377 1.0434558 -221.49375 0 1228800 -221.49378 -221.49378 -0.14636334 1.2307875 -1.2197956 -0.45008193 -221.49378 0 1228900 -221.49378 -221.49378 -0.045636693 -0.0099704599 -0.017385809 -0.10955381 -221.49378 0 1229000 -221.49378 -221.49378 0.024147767 0.020767461 0.018409227 0.033266612 -221.49378 0 1229100 -221.49378 -221.49378 -0.00038120414 -0.00032272078 -9.2082069e-05 -0.00072880957 -221.49378 0 1229200 -221.49378 -221.49378 8.646092e-05 -0.00019694012 0.00026179325 0.00019452963 -221.49378 0 1229300 -221.49378 -221.49378 -2.2123932e-07 7.3800754e-06 -4.3204353e-06 -3.7233581e-06 -221.49378 0 1229400 -221.49378 -221.49378 2.7389888e-09 5.7404597e-09 1.5540688e-09 9.2243789e-10 -221.49378 0 1229401 -221.49378 -221.49378 -1.8090108e-09 -8.3828732e-09 -1.1790098e-09 4.1348504e-09 -221.49378 0 Loop time of 8.28481 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 = -221.492587074 -221.493778324 -221.493778324 Force two-norm initial, final = 0.525021 2.55716e-11 Force max component initial, final = 0.494161 1.85388e-11 Final line search alpha, max atom move = 1 1.85388e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1621 | 7.1621 | 7.1621 | 0.0 | 86.45 Neigh | 0.39231 | 0.39231 | 0.39231 | 0.0 | 4.74 Comm | 0.13386 | 0.13386 | 0.13386 | 0.0 | 1.62 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0016468 | 0.0016468 | 0.0016468 | 0.0 | 0.02 Other | | 0.5946 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229401 -221.55521 -221.55521 -66.976113 88.840044 -18.075162 -271.69322 -221.55521 0 1229500 -221.55709 -221.55709 -0.2359849 -5.6685203 21.477231 -16.516666 -221.55709 0 1229600 -221.55711 -221.55711 -0.090906377 -0.59119997 0.81895917 -0.50047833 -221.55711 0 1229700 -221.55711 -221.55711 -0.61861072 -0.44179897 -0.79468094 -0.61935225 -221.55711 0 1229800 -221.55711 -221.55711 0.26337163 0.15321221 0.34226591 0.29463678 -221.55711 0 1229900 -221.55711 -221.55711 -0.0051137803 -0.0035408462 -0.0055967915 -0.0062037031 -221.55711 0 1230000 -221.55711 -221.55711 -4.6053644e-05 0.00026648419 -8.4421159e-05 -0.00032022396 -221.55711 0 1230100 -221.55711 -221.55711 -6.0756053e-07 1.2660378e-06 2.2079115e-06 -5.2966309e-06 -221.55711 0 1230200 -221.55711 -221.55711 7.7363544e-08 2.4179369e-08 1.3836064e-07 6.9550626e-08 -221.55711 0 1230291 -221.55711 -221.55711 7.5978142e-09 9.0719996e-09 -7.1088176e-10 1.4432325e-08 -221.55711 0 Loop time of 9.07382 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.555212897 -221.557113468 -221.557113468 Force two-norm initial, final = 0.647103 3.89687e-11 Force max component initial, final = 0.600902 3.19214e-11 Final line search alpha, max atom move = 1 3.19214e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9269 | 7.9269 | 7.9269 | 0.0 | 87.36 Neigh | 0.32269 | 0.32269 | 0.32269 | 0.0 | 3.56 Comm | 0.15181 | 0.15181 | 0.15181 | 0.0 | 1.67 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.022054 | 0.022054 | 0.022054 | 0.0 | 0.24 Other | | 0.65 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1230291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230291 -221.63159 -221.63159 -80.467903 95.757661 -8.6656344 -328.49573 -221.63159 0 1230300 -221.6336 -221.6336 -142.7507 -240.45178 -158.10206 -29.698272 -221.6336 0 1230400 -221.6344 -221.6344 -4.2368723 -1.0911806 -5.2539561 -6.3654801 -221.6344 0 1230500 -221.63442 -221.63442 0.23269293 -0.66945286 1.1386993 0.22883234 -221.63442 0 1230600 -221.63442 -221.63442 0.36509002 0.16993225 0.98702041 -0.061682588 -221.63442 0 1230700 -221.63443 -221.63443 0.0022184014 -0.17254507 0.14428917 0.034911097 -221.63443 0 1230800 -221.63443 -221.63443 0.021185515 0.061664175 0.052563404 -0.050671034 -221.63443 0 1230900 -221.63443 -221.63443 -0.00173177 -0.0035487694 0.004199539 -0.0058460796 -221.63443 0 1231000 -221.63443 -221.63443 1.1984575e-06 0.00026741912 -0.00061665927 0.00035283552 -221.63443 0 1231100 -221.63443 -221.63443 -2.0627062e-08 -5.3784532e-09 7.5475984e-09 -6.4050332e-08 -221.63443 0 1231114 -221.63443 -221.63443 2.5701535e-08 -7.5003802e-08 2.332525e-07 -8.1144095e-08 -221.63443 0 Loop time of 8.51563 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 = -221.63159108 -221.634425388 -221.634425388 Force two-norm initial, final = 0.773808 5.71917e-10 Force max component initial, final = 0.726369 5.15664e-10 Final line search alpha, max atom move = 1 5.15664e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2608 | 7.2608 | 7.2608 | 0.0 | 85.26 Neigh | 0.31787 | 0.31787 | 0.31787 | 0.0 | 3.73 Comm | 0.31289 | 0.31289 | 0.31289 | 0.0 | 3.67 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0016742 | 0.0016742 | 0.0016742 | 0.0 | 0.02 Other | | 0.6221 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1231114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231114 -221.71994 -221.71994 -91.428879 108.05176 -7.4685464 -374.86986 -221.71994 0 1231200 -221.72365 -221.72365 -10.973514 -61.571552 22.581471 6.0695396 -221.72365 0 1231300 -221.72372 -221.72372 -1.6399405 -1.9546073 -3.0531776 0.087963489 -221.72372 0 1231400 -221.72372 -221.72372 -0.58431512 -1.0143332 -0.83722848 0.098616281 -221.72372 0 1231500 -221.72372 -221.72372 0.40744509 0.57746869 -0.26647189 0.91133846 -221.72372 0 1231600 -221.72372 -221.72372 -0.0032470278 -0.062727693 0.51409218 -0.46110557 -221.72372 0 1231700 -221.72372 -221.72372 -0.049160728 -0.088850487 -0.097497393 0.038865695 -221.72372 0 1231800 -221.72373 -221.72373 0.05459895 0.076718719 0.073915451 0.013162682 -221.72373 0 1231900 -221.72373 -221.72373 -0.00085796275 0.010367071 -0.017008076 0.0040671171 -221.72373 0 1232000 -221.72373 -221.72373 2.187964e-05 -0.00056304007 0.00038881472 0.00023986427 -221.72373 0 1232100 -221.72373 -221.72373 3.9639722e-06 2.1553207e-05 1.1906171e-05 -2.1567462e-05 -221.72373 0 1232147 -221.72373 -221.72373 -1.233085e-05 -2.9273727e-05 6.345065e-07 -8.3533288e-06 -221.72373 0 Loop time of 10.6175 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.719942243 -221.723725048 -221.723725048 Force two-norm initial, final = 0.88237 7.84668e-08 Force max component initial, final = 0.828691 6.46828e-08 Final line search alpha, max atom move = 1 6.46828e-08 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1796 | 9.1796 | 9.1796 | 0.0 | 86.46 Neigh | 0.35628 | 0.35628 | 0.35628 | 0.0 | 3.36 Comm | 0.32968 | 0.32968 | 0.32968 | 0.0 | 3.11 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0021162 | 0.0021162 | 0.0021162 | 0.0 | 0.02 Other | | 0.7494 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1232147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232147 -221.81765 -221.81765 -99.269057 114.72702 -4.6233544 -407.91083 -221.81765 0 1232200 -221.82205 -221.82205 -68.159107 -77.083513 -69.313034 -58.080775 -221.82205 0 1232300 -221.82224 -221.82224 -0.27529101 0.59810084 0.33940352 -1.7633774 -221.82224 0 1232400 -221.82224 -221.82224 0.21162534 -0.13773164 0.88372111 -0.11111344 -221.82224 0 1232500 -221.82225 -221.82225 0.25106532 -2.0910768 0.373182 2.4710907 -221.82225 0 1232600 -221.82225 -221.82225 0.090156395 -0.11236893 0.16796186 0.21487626 -221.82225 0 1232700 -221.82225 -221.82225 0.0089264546 0.00833235 0.018024468 0.00042254594 -221.82225 0 1232800 -221.82225 -221.82225 0.001620312 0.002529001 0.0028890733 -0.00055713833 -221.82225 0 1232900 -221.82225 -221.82225 0.00011267408 -0.001359876 0.0016217732 7.6125039e-05 -221.82225 0 1233000 -221.82225 -221.82225 5.8772931e-07 1.1116517e-07 1.0664628e-06 5.8555994e-07 -221.82225 0 1233100 -221.82225 -221.82225 -1.7161781e-09 -3.8428298e-09 -1.1672751e-09 -1.3842948e-10 -221.82225 0 1233200 -221.82225 -221.82225 -8.4420235e-10 -1.6043374e-09 -8.8846572e-10 -3.9803892e-11 -221.82225 0 1233282 -221.82225 -221.82225 3.4634066e-11 5.3770589e-10 -4.1481102e-10 -1.8992672e-11 -221.82225 0 Loop time of 11.5521 on 1 procs for 1135 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.817650627 -221.822245621 -221.822245621 Force two-norm initial, final = 0.958543 1.86412e-12 Force max component initial, final = 0.901462 1.1877e-12 Final line search alpha, max atom move = 1 1.1877e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.02 | 10.02 | 10.02 | 0.0 | 86.73 Neigh | 0.41466 | 0.41466 | 0.41466 | 0.0 | 3.59 Comm | 0.28809 | 0.28809 | 0.28809 | 0.0 | 2.49 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.022665 | 0.022665 | 0.022665 | 0.0 | 0.20 Other | | 0.8066 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 101 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233282 -221.92142 -221.92142 -89.940433 143.15145 5.1564275 -418.12918 -221.92142 0 1233300 -221.92575 -221.92575 -23.007075 -12.732764 -28.080571 -28.207889 -221.92575 0 1233400 -221.92638 -221.92638 -6.8710553 -11.493039 -3.7437492 -5.3763773 -221.92638 0 1233500 -221.92639 -221.92639 -0.88878833 -1.3740757 0.2794641 -1.5717534 -221.92639 0 1233600 -221.92639 -221.92639 -0.0017188421 0.008944255 0.0063422275 -0.020443009 -221.92639 0 1233700 -221.92639 -221.92639 -0.0061283726 -0.00128814 -0.010101286 -0.0069956915 -221.92639 0 1233800 -221.92639 -221.92639 -7.7718708e-05 -4.1806276e-05 -0.00010436712 -8.698273e-05 -221.92639 0 1233900 -221.92639 -221.92639 -3.5313435e-06 -5.6519278e-06 -4.1999872e-06 -7.4211558e-07 -221.92639 0 1234000 -221.92639 -221.92639 6.9974991e-07 6.0131057e-07 7.639782e-07 7.3396097e-07 -221.92639 0 1234090 -221.92639 -221.92639 2.1808229e-09 -1.1402239e-09 -3.7113216e-09 1.1394014e-08 -221.92639 0 Loop time of 8.45737 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 = -221.921421789 -221.926394445 -221.926394445 Force two-norm initial, final = 0.999207 2.73339e-11 Force max component initial, final = 0.92375 2.51765e-11 Final line search alpha, max atom move = 1 2.51765e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2621 | 7.2621 | 7.2621 | 0.0 | 85.87 Neigh | 0.44623 | 0.44623 | 0.44623 | 0.0 | 5.28 Comm | 0.21176 | 0.21176 | 0.21176 | 0.0 | 2.50 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.021972 | 0.021972 | 0.021972 | 0.0 | 0.26 Other | | 0.5151 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234090 -222.02572 -222.02572 -102.66905 102.31304 7.3487568 -417.66895 -222.02572 0 1234100 -222.02966 -222.02966 183.7675 177.9984 221.45499 151.84911 -222.02966 0 1234200 -222.03077 -222.03077 0.17183937 -2.2605841 3.4641945 -0.68809233 -222.03077 0 1234300 -222.0308 -222.0308 0.073196071 0.077846349 -0.73846678 0.88020865 -222.0308 0 1234400 -222.0308 -222.0308 -0.13054448 0.10946751 -0.22057846 -0.2805225 -222.0308 0 1234500 -222.0308 -222.0308 -0.05257184 -0.069035347 -0.076190822 -0.012489352 -222.0308 0 1234600 -222.0308 -222.0308 -0.2200482 -0.22906 -0.23056053 -0.20052409 -222.0308 0 1234700 -222.0308 -222.0308 -0.025297743 0.0026001321 -0.082948101 0.0044547407 -222.0308 0 1234800 -222.0308 -222.0308 -0.24067041 -0.16253478 -0.26241042 -0.29706603 -222.0308 0 1234900 -222.0308 -222.0308 -0.00037676526 -0.0016545357 -0.005425427 0.0059496669 -222.0308 0 1234955 -222.0308 -222.0308 0.00052577064 0.00032473948 0.00078145323 0.00047111922 -222.0308 0 Loop time of 8.99115 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.025718168 -222.030796562 -222.030796562 Force two-norm initial, final = 0.973788 2.22428e-06 Force max component initial, final = 0.922466 1.7255e-06 Final line search alpha, max atom move = 1 1.7255e-06 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.733 | 7.733 | 7.733 | 0.0 | 86.01 Neigh | 0.55259 | 0.55259 | 0.55259 | 0.0 | 6.15 Comm | 0.16114 | 0.16114 | 0.16114 | 0.0 | 1.79 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.0018201 | 0.0018201 | 0.0018201 | 0.0 | 0.02 Other | | 0.5422 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234955 -222.12348 -222.12348 -94.550365 83.924945 18.044374 -385.62041 -222.12348 0 1235000 -222.12765 -222.12765 -12.081465 -3.9597752 -18.919188 -13.365432 -222.12765 0 1235100 -222.12791 -222.12791 1.4301182 -0.6394112 1.2695385 3.6602274 -222.12791 0 1235200 -222.12791 -222.12791 0.25897197 2.0142944 -0.53521322 -0.70216524 -222.12791 0 1235300 -222.12791 -222.12791 -0.41390615 -0.079998885 -0.95084933 -0.21087022 -222.12791 0 1235400 -222.12792 -222.12792 -0.52328349 -0.34866925 -0.98821163 -0.23296959 -222.12792 0 1235500 -222.12792 -222.12792 -0.02896852 -0.077740005 0.038340102 -0.047505656 -222.12792 0 1235526 -222.12792 -222.12792 -0.0080794404 -0.0047364571 -0.010952885 -0.008548979 -222.12792 0 Loop time of 6.22509 on 1 procs for 571 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.123478777 -222.127915256 -222.127915256 Force two-norm initial, final = 0.895058 4.9091e-05 Force max component initial, final = 0.851419 2.41774e-05 Final line search alpha, max atom move = 1 2.41774e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.193 | 5.193 | 5.193 | 0.0 | 83.42 Neigh | 0.52719 | 0.52719 | 0.52719 | 0.0 | 8.47 Comm | 0.12294 | 0.12294 | 0.12294 | 0.0 | 1.97 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.02 Other | | 0.3806 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1235526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235526 -222.20692 -222.20692 -93.364729 35.840598 30.926634 -346.86142 -222.20692 0 1235600 -222.21031 -222.21031 11.657887 5.5861512 17.08778 12.299731 -222.21031 0 1235700 -222.21037 -222.21037 0.56530469 0.65324977 0.75524595 0.28741834 -222.21037 0 1235800 -222.21037 -222.21037 0.051417415 -0.077870234 -0.17132357 0.40344605 -222.21037 0 1235900 -222.21037 -222.21037 0.012828041 0.064792479 0.092207568 -0.11851592 -222.21037 0 1235929 -222.21037 -222.21037 0.004210222 -0.014781336 -0.00052293681 0.027934938 -222.21037 0 Loop time of 4.41159 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.206922391 -222.210370527 -222.210370527 Force two-norm initial, final = 0.792238 8.48016e-05 Force max component initial, final = 0.765631 6.16697e-05 Final line search alpha, max atom move = 1 6.16697e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5218 | 3.5218 | 3.5218 | 0.0 | 79.83 Neigh | 0.47183 | 0.47183 | 0.47183 | 0.0 | 10.70 Comm | 0.11452 | 0.11452 | 0.11452 | 0.0 | 2.60 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.02 Other | | 0.3024 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 1235929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235929 -222.26938 -222.26938 -79.578225 -20.208208 46.674452 -265.20092 -222.26938 0 1236000 -222.27135 -222.27135 2.7999745 2.8781919 4.2698754 1.2518562 -222.27135 0 1236100 -222.2714 -222.2714 -0.13584308 -0.16993722 -0.096383176 -0.14120884 -222.2714 0 1236200 -222.27141 -222.27141 0.20405553 0.44325825 -0.037544073 0.2064524 -222.27141 0 1236300 -222.27141 -222.27141 0.030064388 -0.078973719 0.2056496 -0.036482714 -222.27141 0 1236400 -222.27141 -222.27141 -0.0016376866 0.0039050916 0.0001603608 -0.0089785123 -222.27141 0 1236500 -222.27141 -222.27141 0.0029680321 0.0032362113 0.0052465788 0.00042130612 -222.27141 0 1236600 -222.27141 -222.27141 -1.4888044e-06 -6.2350882e-06 -8.133948e-06 9.9026232e-06 -222.27141 0 1236700 -222.27141 -222.27141 4.3573412e-08 -2.1786083e-08 5.7217233e-08 9.5289087e-08 -222.27141 0 1236736 -222.27141 -222.27141 1.935762e-09 -8.9940066e-09 8.5720527e-09 6.2292399e-09 -222.27141 0 Loop time of 8.36179 on 1 procs for 807 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.269378112 -222.271405435 -222.271405435 Force two-norm initial, final = 0.610678 3.26384e-11 Force max component initial, final = 0.585231 1.98427e-11 Final line search alpha, max atom move = 1 1.98427e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2646 | 7.2646 | 7.2646 | 0.0 | 86.88 Neigh | 0.3328 | 0.3328 | 0.3328 | 0.0 | 3.98 Comm | 0.15369 | 0.15369 | 0.15369 | 0.0 | 1.84 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0017107 | 0.0017107 | 0.0017107 | 0.0 | 0.02 Other | | 0.6087 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1236736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236736 -222.30605 -222.30605 -28.026647 -13.900744 64.807246 -134.98644 -222.30605 0 1236800 -222.30663 -222.30663 -0.3163443 2.6524945 0.21592986 -3.8174573 -222.30663 0 1236900 -222.30664 -222.30664 0.97993668 0.2288331 1.2289712 1.4820058 -222.30664 0 1237000 -222.30665 -222.30665 0.007274551 -0.042666696 -0.019191544 0.083681894 -222.30665 0 1237100 -222.30665 -222.30665 -0.0023903583 -0.011849601 0.011076877 -0.0063983517 -222.30665 0 1237200 -222.30665 -222.30665 1.9768999e-05 -0.00032583336 0.00026132131 0.00012381905 -222.30665 0 1237238 -222.30665 -222.30665 5.1258608e-05 2.2467242e-05 7.3804792e-05 5.7503788e-05 -222.30665 0 Loop time of 5.19352 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.306048365 -222.306645839 -222.306645839 Force two-norm initial, final = 0.340048 2.91301e-07 Force max component initial, final = 0.297818 1.62807e-07 Final line search alpha, max atom move = 1 1.62807e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4246 | 4.4246 | 4.4246 | 0.0 | 85.19 Neigh | 0.19903 | 0.19903 | 0.19903 | 0.0 | 3.83 Comm | 0.11994 | 0.11994 | 0.11994 | 0.0 | 2.31 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.021317 | 0.021317 | 0.021317 | 0.0 | 0.41 Other | | 0.4285 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 56 Dangerous builds = 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 : 1237238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237238 -222.31254 -222.31254 -20.164922 -94.625629 77.260274 -43.129411 -222.31254 0 1237300 -222.31261 -222.31261 3.136033 5.3199173 4.5793743 -0.49119248 -222.31261 0 1237400 -222.31262 -222.31262 -0.44792081 -1.1548496 0.59368538 -0.78259819 -222.31262 0 1237500 -222.31262 -222.31262 -0.28357262 -0.21861736 -0.63169874 -0.000401754 -222.31262 0 1237600 -222.31262 -222.31262 0.032021342 -0.0096846394 0.23503675 -0.12928808 -222.31262 0 1237700 -222.31262 -222.31262 0.011034515 0.039800991 -0.0042123164 -0.0024851289 -222.31262 0 1237800 -222.31262 -222.31262 3.7889285e-05 -6.1562185e-05 -9.3148647e-06 0.0001845449 -222.31262 0 1237900 -222.31262 -222.31262 5.692513e-06 -8.6238217e-06 3.965031e-05 -1.394895e-05 -222.31262 0 1238000 -222.31262 -222.31262 -5.0358334e-09 3.062245e-07 3.7708528e-07 -6.9841728e-07 -222.31262 0 1238064 -222.31262 -222.31262 -2.566264e-10 -2.3534621e-09 -1.7885836e-09 3.3721665e-09 -222.31262 0 Loop time of 8.24881 on 1 procs for 826 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.312538283 -222.31261762 -222.31261762 Force two-norm initial, final = 0.286607 1.16573e-11 Force max component initial, final = 0.208755 7.43936e-12 Final line search alpha, max atom move = 1 7.43936e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.287 | 7.287 | 7.287 | 0.0 | 88.34 Neigh | 0.13757 | 0.13757 | 0.13757 | 0.0 | 1.67 Comm | 0.27277 | 0.27277 | 0.27277 | 0.0 | 3.31 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.042422 | 0.042422 | 0.042422 | 0.0 | 0.51 Other | | 0.5087 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1238064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238064 -222.29171 -222.29171 -14.568738 -171.40631 70.253162 57.446931 -222.29171 0 1238100 -222.29196 -222.29196 -2.286224 0.037704921 -1.6638916 -5.2324852 -222.29196 0 1238200 -222.29197 -222.29197 -0.39433714 -0.50626099 -0.45245581 -0.22429461 -222.29197 0 1238300 -222.29197 -222.29197 -0.099324626 0.39781625 -1.6658164 0.97002626 -222.29197 0 1238400 -222.29197 -222.29197 0.26844871 0.1828588 0.43295628 0.18953104 -222.29197 0 1238500 -222.29197 -222.29197 0.0091692768 -0.0060435183 0.0193096 0.014241749 -222.29197 0 1238600 -222.29197 -222.29197 -4.578375e-06 1.7895382e-05 -2.6700532e-06 -2.8960453e-05 -222.29197 0 1238635 -222.29197 -222.29197 -6.8842117e-06 -6.1341343e-05 2.8501437e-05 1.2187271e-05 -222.29197 0 Loop time of 5.80729 on 1 procs for 571 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.291714352 -222.291969012 -222.291969012 Force two-norm initial, final = 0.430077 1.51951e-07 Force max component initial, final = 0.378124 1.35354e-07 Final line search alpha, max atom move = 1 1.35354e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1359 | 5.1359 | 5.1359 | 0.0 | 88.44 Neigh | 0.12752 | 0.12752 | 0.12752 | 0.0 | 2.20 Comm | 0.183 | 0.183 | 0.183 | 0.0 | 3.15 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.02 Other | | 0.3595 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 1238635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238635 -222.24922 -222.24922 61.899828 -130.39881 116.97733 199.12097 -222.24922 0 1238700 -222.25031 -222.25031 -0.92840935 -3.4177432 2.8533257 -2.2208105 -222.25031 0 1238800 -222.25035 -222.25035 0.23017847 0.35886248 -0.13897874 0.47065165 -222.25035 0 1238900 -222.25035 -222.25035 -0.10375567 0.28691368 -0.44985765 -0.14832303 -222.25035 0 1239000 -222.25035 -222.25035 0.049188311 -0.051914579 0.18828382 0.011195692 -222.25035 0 1239100 -222.25035 -222.25035 0.086205969 0.029722601 0.11443665 0.11445866 -222.25035 0 1239200 -222.25035 -222.25035 0.0008616994 0.0067077567 0.0019455803 -0.0060682388 -222.25035 0 1239300 -222.25035 -222.25035 0.0015460412 0.00072902205 0.0016233018 0.0022857996 -222.25035 0 1239388 -222.25035 -222.25035 -3.3933131e-07 -7.1833336e-05 0.0001738107 -0.00010299536 -222.25035 0 Loop time of 7.72448 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.249216502 -222.250347113 -222.250347113 Force two-norm initial, final = 0.593387 6.75732e-07 Force max component initial, final = 0.43925 3.83399e-07 Final line search alpha, max atom move = 1 3.83399e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7397 | 6.7397 | 6.7397 | 0.0 | 87.25 Neigh | 0.25851 | 0.25851 | 0.25851 | 0.0 | 3.35 Comm | 0.20702 | 0.20702 | 0.20702 | 0.0 | 2.68 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0015934 | 0.0015934 | 0.0015934 | 0.0 | 0.02 Other | | 0.5174 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 60 Dangerous builds = 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 : 1239388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239388 -222.1922 -222.1922 57.027664 -162.7991 96.024987 237.85711 -222.1922 0 1239400 -222.19362 -222.19362 -12.346315 -25.306069 -15.260166 3.5272885 -222.19362 0 1239500 -222.19397 -222.19397 2.2248588 8.9328891 4.2595434 -6.5178561 -222.19397 0 1239600 -222.19402 -222.19402 0.28291471 0.25893448 1.8264858 -1.2366761 -222.19402 0 1239700 -222.19402 -222.19402 0.31536993 -0.066097467 0.77280975 0.2393975 -222.19402 0 1239800 -222.19402 -222.19402 -0.17538233 -0.2106974 -0.11798654 -0.19746305 -222.19402 0 1239900 -222.19402 -222.19402 -0.01435776 -0.02778373 -0.009399649 -0.0058899018 -222.19402 0 1239966 -222.19402 -222.19402 -0.00082392571 -0.00069437893 0.00035823528 -0.0021356335 -222.19402 0 Loop time of 6.19931 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 = -222.192199343 -222.194024093 -222.194024093 Force two-norm initial, final = 0.682222 7.94926e-06 Force max component initial, final = 0.52478 4.71134e-06 Final line search alpha, max atom move = 1 4.71134e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2347 | 5.2347 | 5.2347 | 0.0 | 84.44 Neigh | 0.34211 | 0.34211 | 0.34211 | 0.0 | 5.52 Comm | 0.1665 | 0.1665 | 0.1665 | 0.0 | 2.69 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.02 Other | | 0.4545 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 1239966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239966 -222.12833 -222.12833 65.237284 -164.65259 91.02812 269.33632 -222.12833 0 1240000 -222.13027 -222.13027 20.468486 101.77463 -16.439142 -23.930033 -222.13027 0 1240100 -222.13041 -222.13041 -0.50764058 -0.52051389 -0.55661593 -0.44579192 -222.13041 0 1240200 -222.13041 -222.13041 0.57284746 0.15473063 0.97992006 0.58389169 -222.13041 0 1240300 -222.13041 -222.13041 0.11689896 0.13606787 0.0441975 0.17043152 -222.13041 0 1240400 -222.13041 -222.13041 -0.00073241268 -0.0011624461 -0.0010028998 -3.1892095e-05 -222.13041 0 1240500 -222.13041 -222.13041 -2.0878904e-07 6.9095108e-07 2.5192373e-07 -1.5692419e-06 -222.13041 0 1240564 -222.13041 -222.13041 -3.6667566e-08 -2.5477046e-07 -2.3664503e-07 3.814128e-07 -222.13041 0 Loop time of 6.29083 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.128325776 -222.130412323 -222.130412323 Force two-norm initial, final = 0.738968 2.0466e-09 Force max component initial, final = 0.59434 8.41558e-10 Final line search alpha, max atom move = 1 8.41558e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4248 | 5.4248 | 5.4248 | 0.0 | 86.23 Neigh | 0.24958 | 0.24958 | 0.24958 | 0.0 | 3.97 Comm | 0.1906 | 0.1906 | 0.1906 | 0.0 | 3.03 Output | 0.020625 | 0.020625 | 0.020625 | 0.0 | 0.33 Modify | 0.021618 | 0.021618 | 0.021618 | 0.0 | 0.34 Other | | 0.3836 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 1240564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240564 -222.06359 -222.06359 67.25901 -155.57758 82.784383 274.57022 -222.06359 0 1240600 -222.06554 -222.06554 -4.2345148 -6.4294804 -0.83852508 -5.435539 -222.06554 0 1240700 -222.0657 -222.0657 -0.60083379 -0.64836541 -0.58713759 -0.56699837 -222.0657 0 1240800 -222.0657 -222.0657 -0.072797605 0.91892548 0.13100016 -1.2683185 -222.0657 0 1240900 -222.0657 -222.0657 -0.0036433373 -0.013478564 0.0055893132 -0.0030407611 -222.0657 0 1241000 -222.0657 -222.0657 0.002383774 0.010014808 0.016566187 -0.019429673 -222.0657 0 1241093 -222.0657 -222.0657 -0.0018597895 -0.0015066923 -0.00041327044 -0.0036594058 -222.0657 0 Loop time of 5.57176 on 1 procs for 529 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.063593248 -222.065703391 -222.065703391 Force two-norm initial, final = 0.734454 8.81762e-06 Force max component initial, final = 0.605994 8.07567e-06 Final line search alpha, max atom move = 1 8.07567e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7813 | 4.7813 | 4.7813 | 0.0 | 85.81 Neigh | 0.28375 | 0.28375 | 0.28375 | 0.0 | 5.09 Comm | 0.14252 | 0.14252 | 0.14252 | 0.0 | 2.56 Output | 0.020564 | 0.020564 | 0.020564 | 0.0 | 0.37 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.02 Other | | 0.3425 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 1241093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241093 -222.00365 -222.00365 63.241378 -137.6627 71.409136 255.97769 -222.00365 0 1241100 -222.00487 -222.00487 -11.620628 -42.378367 -5.2247919 12.741274 -222.00487 0 1241200 -222.00544 -222.00544 -0.15032523 0.39434462 -0.52228582 -0.32303448 -222.00544 0 1241300 -222.00545 -222.00545 0.35742424 -0.2581448 0.67704334 0.65337419 -222.00545 0 1241400 -222.00545 -222.00545 0.069522193 -0.030841824 -0.012191562 0.25159996 -222.00545 0 1241500 -222.00545 -222.00545 -0.01818529 -0.19559855 -0.051053516 0.1920962 -222.00545 0 1241600 -222.00545 -222.00545 -0.00061513924 -0.00069441997 -0.00085654966 -0.00029444808 -222.00545 0 1241681 -222.00545 -222.00545 -2.0652566e-06 3.460796e-05 -6.0155777e-05 1.9352047e-05 -222.00545 0 Loop time of 6.15359 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.003647073 -222.005447212 -222.005447212 Force two-norm initial, final = 0.674084 1.70525e-07 Force max component initial, final = 0.565062 1.328e-07 Final line search alpha, max atom move = 1 1.328e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3264 | 5.3264 | 5.3264 | 0.0 | 86.56 Neigh | 0.26624 | 0.26624 | 0.26624 | 0.0 | 4.33 Comm | 0.17662 | 0.17662 | 0.17662 | 0.0 | 2.87 Output | 0.016493 | 0.016493 | 0.016493 | 0.0 | 0.27 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.02 Other | | 0.3667 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1241681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241681 -221.95248 -221.95248 54.611236 -113.29701 58.014708 219.11601 -221.95248 0 1241700 -221.95358 -221.95358 1.5561757 -31.131734 22.109989 13.690273 -221.95358 0 1241800 -221.95378 -221.95378 0.76149754 1.2686745 0.4508114 0.56500672 -221.95378 0 1241900 -221.95378 -221.95378 -0.22521534 0.14238209 -0.34390946 -0.47411866 -221.95378 0 1242000 -221.95378 -221.95378 -0.057679245 -0.14806783 -0.080759362 0.055789454 -221.95378 0 1242100 -221.95378 -221.95378 -0.030302279 -0.01018418 -0.033375914 -0.047346742 -221.95378 0 1242200 -221.95378 -221.95378 0.0078780426 0.019770503 0.0059067195 -0.0020430952 -221.95378 0 1242300 -221.95378 -221.95378 -0.00021172466 -0.00049933716 -0.00015216092 1.632411e-05 -221.95378 0 1242400 -221.95378 -221.95378 4.0553087e-05 -4.1622106e-05 -3.3532808e-05 0.00019681417 -221.95378 0 1242500 -221.95378 -221.95378 8.1397968e-09 5.9804647e-08 4.5377394e-08 -8.076265e-08 -221.95378 0 1242540 -221.95378 -221.95378 7.2661467e-10 -2.3253959e-08 9.7256454e-09 1.5708157e-08 -221.95378 0 Loop time of 8.69205 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.95247983 -221.95378382 -221.95378382 Force two-norm initial, final = 0.570934 6.60544e-11 Force max component initial, final = 0.483776 5.13573e-11 Final line search alpha, max atom move = 1 5.13573e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7501 | 7.7501 | 7.7501 | 0.0 | 89.16 Neigh | 0.20474 | 0.20474 | 0.20474 | 0.0 | 2.36 Comm | 0.17375 | 0.17375 | 0.17375 | 0.0 | 2.00 Output | 0.020664 | 0.020664 | 0.020664 | 0.0 | 0.24 Modify | 0.0017748 | 0.0017748 | 0.0017748 | 0.0 | 0.02 Other | | 0.541 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 52 Dangerous builds = 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 : 1242540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242540 -221.91283 -221.91283 42.714481 -84.596227 43.461234 169.27844 -221.91283 0 1242600 -221.91359 -221.91359 7.2252741 -5.5579476 24.104552 3.1292176 -221.91359 0 1242700 -221.91361 -221.91361 -0.022469093 -0.022077266 -0.016376212 -0.028953802 -221.91361 0 1242800 -221.91361 -221.91361 -0.038094305 -0.041459949 -0.024826499 -0.047996468 -221.91361 0 1242900 -221.91361 -221.91361 8.5060964e-05 9.4039224e-05 8.8853949e-05 7.2289718e-05 -221.91361 0 1243000 -221.91361 -221.91361 5.7485145e-07 1.1491753e-06 -8.0327473e-07 1.3786538e-06 -221.91361 0 1243018 -221.91361 -221.91361 1.3096737e-07 1.2481709e-07 1.1171282e-07 1.5637221e-07 -221.91361 0 Loop time of 4.95529 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.912830602 -221.913605782 -221.913605782 Force two-norm initial, final = 0.437596 5.32278e-10 Force max component initial, final = 0.373799 3.45282e-10 Final line search alpha, max atom move = 1 3.45282e-10 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2007 | 4.2007 | 4.2007 | 0.0 | 84.77 Neigh | 0.21707 | 0.21707 | 0.21707 | 0.0 | 4.38 Comm | 0.15963 | 0.15963 | 0.15963 | 0.0 | 3.22 Output | 0.020483 | 0.020483 | 0.020483 | 0.0 | 0.41 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.02 Other | | 0.3564 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 1243018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243018 -221.88701 -221.88701 41.729836 -39.121748 33.153636 131.15762 -221.88701 0 1243100 -221.8874 -221.8874 3.9497715 1.7451928 2.7893539 7.3147678 -221.8874 0 1243200 -221.8874 -221.8874 -0.0042950182 0.034358251 -0.04906055 0.0018172446 -221.8874 0 1243300 -221.8874 -221.8874 -0.0012115268 0.022824253 0.0093042258 -0.035763059 -221.8874 0 1243400 -221.8874 -221.8874 0.0033049795 0.0044831113 0.0018409757 0.0035908515 -221.8874 0 1243500 -221.8874 -221.8874 8.5829737e-06 7.9382973e-08 7.9014738e-05 -5.33452e-05 -221.8874 0 1243600 -221.8874 -221.8874 7.699718e-06 5.9202224e-06 8.3851079e-06 8.7938237e-06 -221.8874 0 1243609 -221.8874 -221.8874 -3.1848076e-07 3.594617e-06 -3.9591452e-08 -4.5104678e-06 -221.8874 0 Loop time of 6.0174 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.887005574 -221.887403521 -221.887403521 Force two-norm initial, final = 0.316711 1.2843e-08 Force max component initial, final = 0.289657 9.96104e-09 Final line search alpha, max atom move = 1 9.96104e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2036 | 5.2036 | 5.2036 | 0.0 | 86.48 Neigh | 0.20572 | 0.20572 | 0.20572 | 0.0 | 3.42 Comm | 0.14306 | 0.14306 | 0.14306 | 0.0 | 2.38 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.017477 | 0.017477 | 0.017477 | 0.0 | 0.29 Other | | 0.4473 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1243609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243609 -221.87635 -221.87635 32.361316 3.7547031 23.851014 69.47823 -221.87635 0 1243700 -221.87646 -221.87646 3.4377497 3.1150748 4.2973769 2.9007974 -221.87646 0 1243800 -221.87646 -221.87646 0.056943702 0.062571546 0.13147855 -0.023218993 -221.87646 0 1243900 -221.87647 -221.87647 -0.001662977 -0.0037018377 0.016874066 -0.018161159 -221.87647 0 1244000 -221.87647 -221.87647 0.055227574 0.039094556 0.005344875 0.12124329 -221.87647 0 1244100 -221.87647 -221.87647 -6.4519484e-06 6.4051671e-06 -9.4039918e-05 6.8278905e-05 -221.87647 0 1244200 -221.87647 -221.87647 -4.0495155e-05 -5.2582606e-05 -2.1497763e-05 -4.7405098e-05 -221.87647 0 1244300 -221.87647 -221.87647 1.0271705e-09 1.5767722e-08 1.011504e-08 -2.2801251e-08 -221.87647 0 1244400 -221.87647 -221.87647 8.2536405e-10 5.5593426e-10 1.6545255e-09 2.6563242e-10 -221.87647 0 1244485 -221.87647 -221.87647 5.1924935e-10 7.9308232e-10 4.2510271e-10 3.3956302e-10 -221.87647 0 Loop time of 8.75978 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.876345228 -221.876465316 -221.876465316 Force two-norm initial, final = 0.165268 2.4771e-12 Force max component initial, final = 0.153458 1.75184e-12 Final line search alpha, max atom move = 1 1.75184e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8333 | 7.8333 | 7.8333 | 0.0 | 89.42 Neigh | 0.097861 | 0.097861 | 0.097861 | 0.0 | 1.12 Comm | 0.21386 | 0.21386 | 0.21386 | 0.0 | 2.44 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0018358 | 0.0018358 | 0.0018358 | 0.0 | 0.02 Other | | 0.6126 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1244485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244485 -221.88171 -221.88171 -12.423255 -2.724989 -11.619862 -22.924915 -221.88171 0 1244500 -221.88173 -221.88173 1.8077454 2.6081948 0.8773287 1.9377127 -221.88173 0 1244600 -221.88173 -221.88173 0.25157441 0.55067488 -0.35863714 0.56268549 -221.88173 0 1244700 -221.88173 -221.88173 -0.15550557 -0.34862006 -0.14127089 0.023374252 -221.88173 0 1244800 -221.88173 -221.88173 -0.17646655 -0.049947544 -0.35182275 -0.12762936 -221.88173 0 1244900 -221.88173 -221.88173 0.031425043 0.033388243 0.10539363 -0.044506741 -221.88173 0 1244967 -221.88173 -221.88173 -0.0043502034 0.00098508958 -0.019624144 0.0055884443 -221.88173 0 Loop time of 4.8217 on 1 procs for 482 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.881705188 -221.881730159 -221.881730159 Force two-norm initial, final = 0.0591271 4.69347e-05 Force max component initial, final = 0.0506389 4.33469e-05 Final line search alpha, max atom move = 1 4.33469e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1954 | 4.1954 | 4.1954 | 0.0 | 87.01 Neigh | 0.092077 | 0.092077 | 0.092077 | 0.0 | 1.91 Comm | 0.096414 | 0.096414 | 0.096414 | 0.0 | 2.00 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.02 Other | | 0.4366 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244967 -221.9019 -221.9019 -21.199526 39.387466 -20.68318 -82.302865 -221.9019 0 1245000 -221.90207 -221.90207 0.66950573 2.0717111 -7.7997352 7.7365414 -221.90207 0 1245100 -221.90209 -221.90209 -0.08368656 0.90043205 -1.9973883 0.84589662 -221.90209 0 1245200 -221.90209 -221.90209 -0.032997563 0.034099636 0.045137074 -0.1782294 -221.90209 0 1245300 -221.90209 -221.90209 -0.076080098 -0.22040594 -0.60056402 0.59272966 -221.90209 0 1245400 -221.90209 -221.90209 0.041687641 0.060288791 0.013031567 0.051742565 -221.90209 0 1245500 -221.90209 -221.90209 0.00036159778 0.0011772059 -0.0016980121 0.0016055996 -221.90209 0 1245589 -221.90209 -221.90209 -1.3844164e-05 4.3786449e-05 -4.4514341e-05 -4.08046e-05 -221.90209 0 Loop time of 6.67024 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 = -221.901899221 -221.902091111 -221.902091111 Force two-norm initial, final = 0.211001 1.83392e-07 Force max component initial, final = 0.181793 9.83214e-08 Final line search alpha, max atom move = 1 9.83214e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7045 | 5.7045 | 5.7045 | 0.0 | 85.52 Neigh | 0.24495 | 0.24495 | 0.24495 | 0.0 | 3.67 Comm | 0.14618 | 0.14618 | 0.14618 | 0.0 | 2.19 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.02 Other | | 0.5731 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1245589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245589 -221.93564 -221.93564 -34.963619 69.820943 -34.974113 -139.73769 -221.93564 0 1245600 -221.93608 -221.93608 -2.6324504 -4.1383321 -9.3517785 5.5927594 -221.93608 0 1245700 -221.93618 -221.93618 -1.7534785 -3.9525439 -0.26831847 -1.0395731 -221.93618 0 1245800 -221.93619 -221.93619 0.37991804 0.17462599 0.29217408 0.67295404 -221.93619 0 1245900 -221.93619 -221.93619 -0.019300423 0.094452585 -0.063344205 -0.08900965 -221.93619 0 1246000 -221.93619 -221.93619 0.0074889586 0.081649106 0.012513277 -0.071695507 -221.93619 0 1246100 -221.93619 -221.93619 -0.0021080286 -0.0046249105 -0.0088956356 0.0071964604 -221.93619 0 1246200 -221.93619 -221.93619 0.00073027096 0.00038280532 0.00026228135 0.0015457262 -221.93619 0 1246300 -221.93619 -221.93619 3.0993212e-05 3.1082988e-05 2.9549591e-05 3.2347057e-05 -221.93619 0 1246400 -221.93619 -221.93619 -3.0268389e-07 4.7385709e-07 -1.0369747e-06 -3.4493407e-07 -221.93619 0 1246500 -221.93619 -221.93619 -1.8410901e-09 -1.0960666e-09 -3.0328594e-09 -1.3943443e-09 -221.93619 0 1246600 -221.93619 -221.93619 -2.2732216e-09 -9.3635174e-12 -6.1409019e-09 -6.6939947e-10 -221.93619 0 1246700 -221.93619 -221.93619 -1.6087244e-09 -5.1876969e-10 -3.1731155e-09 -1.134288e-09 -221.93619 0 1246722 -221.93619 -221.93619 5.4051738e-11 -3.630322e-10 2.9266606e-10 2.3252136e-10 -221.93619 0 Loop time of 12.1462 on 1 procs for 1133 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 = -221.935636997 -221.936187069 -221.936187069 Force two-norm initial, final = 0.360815 1.56144e-12 Force max component initial, final = 0.308638 8.01668e-13 Final line search alpha, max atom move = 1 8.01668e-13 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 89.16 Neigh | 0.19743 | 0.19743 | 0.19743 | 0.0 | 1.63 Comm | 0.32473 | 0.32473 | 0.32473 | 0.0 | 2.67 Output | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.00 Modify | 0.0027132 | 0.0027132 | 0.0027132 | 0.0 | 0.02 Other | | 0.7915 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246722 -221.98148 -221.98148 -46.863902 97.719845 -48.620624 -189.69093 -221.98148 0 1246800 -221.9825 -221.9825 -3.082641 12.959455 -5.8877346 -16.319644 -221.9825 0 1246900 -221.98251 -221.98251 -0.2394126 -0.51809536 -0.66668292 0.46654047 -221.98251 0 1247000 -221.98251 -221.98251 0.3329058 -0.16518971 0.55796849 0.60593862 -221.98251 0 1247100 -221.98251 -221.98251 -0.0043225436 -0.0040286172 -0.0052453183 -0.0036936953 -221.98251 0 1247200 -221.98251 -221.98251 -0.0001057799 -9.5237624e-05 -8.1305837e-05 -0.00014079625 -221.98251 0 1247254 -221.98251 -221.98251 -3.6011296e-05 -2.4263527e-05 -4.3187176e-05 -4.0583185e-05 -221.98251 0 Loop time of 5.87577 on 1 procs for 532 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 = -221.981482129 -221.982510076 -221.982510076 Force two-norm initial, final = 0.493166 1.45727e-07 Force max component initial, final = 0.418926 9.53712e-08 Final line search alpha, max atom move = 1 9.53712e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1429 | 5.1429 | 5.1429 | 0.0 | 87.53 Neigh | 0.21562 | 0.21562 | 0.21562 | 0.0 | 3.67 Comm | 0.12594 | 0.12594 | 0.12594 | 0.0 | 2.14 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.02 Other | | 0.39 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 68 Dangerous builds = 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 : 1247254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247254 -222.03742 -222.03742 -42.677814 141.181 -61.039166 -208.17528 -222.03742 0 1247300 -222.03876 -222.03876 -2.974757 27.251877 4.7253394 -40.901488 -222.03876 0 1247400 -222.03881 -222.03881 -0.59307127 -1.3234486 -0.57733747 0.12157227 -222.03881 0 1247500 -222.03881 -222.03881 -0.056910751 -0.088024115 -0.14584473 0.063136596 -222.03881 0 1247600 -222.03881 -222.03881 -0.0010970635 0.0090742371 0.00055656561 -0.012921993 -222.03881 0 1247700 -222.03881 -222.03881 4.9504021e-06 -0.00017236929 -0.00013883274 0.00032605323 -222.03881 0 1247725 -222.03881 -222.03881 -6.4848084e-05 -6.5843919e-05 -0.00011188557 -1.6814768e-05 -222.03881 0 Loop time of 5.28402 on 1 procs for 471 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 = -222.037421226 -222.03881456 -222.03881456 Force two-norm initial, final = 0.583225 3.18769e-07 Force max component initial, final = 0.459684 2.47056e-07 Final line search alpha, max atom move = 1 2.47056e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3806 | 4.3806 | 4.3806 | 0.0 | 82.90 Neigh | 0.39034 | 0.39034 | 0.39034 | 0.0 | 7.39 Comm | 0.095804 | 0.095804 | 0.095804 | 0.0 | 1.81 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.033943 | 0.033943 | 0.033943 | 0.0 | 0.64 Other | | 0.3831 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 80 Dangerous builds = 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 : 1247725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247725 -222.10054 -222.10054 -63.120013 152.0718 -85.826988 -255.60486 -222.10054 0 1247800 -222.10245 -222.10245 5.0719384 4.5574351 2.3366498 8.3217303 -222.10245 0 1247900 -222.10251 -222.10251 0.24471014 0.05337753 0.67875313 0.0019997667 -222.10251 0 1248000 -222.10251 -222.10251 -0.52056916 -0.60854025 -0.48221311 -0.47095412 -222.10251 0 1248100 -222.10251 -222.10251 -0.030219633 -0.033880619 -0.030343189 -0.02643509 -222.10251 0 1248200 -222.10251 -222.10251 0.048811048 0.043255295 0.070793563 0.032384286 -222.10251 0 1248300 -222.10251 -222.10251 0.01066907 0.014038144 0.03295989 -0.014990825 -222.10251 0 1248400 -222.10251 -222.10251 0.0061578964 0.0098835282 0.0059146803 0.0026754806 -222.10251 0 1248500 -222.10251 -222.10251 0.00086897743 0.00025979761 9.9772898e-05 0.0022473618 -222.10251 0 1248515 -222.10251 -222.10251 -8.1606643e-05 0.00025953397 -0.00016355958 -0.00034079432 -222.10251 0 Loop time of 8.73922 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 = -222.100544821 -222.102513759 -222.102513759 Force two-norm initial, final = 0.696249 1.0137e-06 Force max component initial, final = 0.564342 7.52494e-07 Final line search alpha, max atom move = 1 7.52494e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4973 | 7.4973 | 7.4973 | 0.0 | 85.79 Neigh | 0.46392 | 0.46392 | 0.46392 | 0.0 | 5.31 Comm | 0.22904 | 0.22904 | 0.22904 | 0.0 | 2.62 Output | 0.02066 | 0.02066 | 0.02066 | 0.0 | 0.24 Modify | 0.0017121 | 0.0017121 | 0.0017121 | 0.0 | 0.02 Other | | 0.5266 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 1248515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248515 -222.16694 -222.16694 -65.441804 163.69073 -95.956358 -264.05979 -222.16694 0 1248600 -222.16896 -222.16896 -1.2137402 39.205158 -17.49547 -25.350908 -222.16896 0 1248700 -222.16903 -222.16903 -0.7997291 -0.52040022 0.69959264 -2.5783797 -222.16903 0 1248800 -222.16904 -222.16904 0.067228692 0.1631415 0.14253233 -0.10398775 -222.16904 0 1248900 -222.16904 -222.16904 0.095243885 0.12218106 0.063963263 0.099587335 -222.16904 0 1249000 -222.16904 -222.16904 0.00061166717 -0.00095078631 0.0015951394 0.0011906485 -222.16904 0 1249100 -222.16904 -222.16904 -0.00020706069 -0.00049128586 -1.5449432e-05 -0.00011444679 -222.16904 0 1249115 -222.16904 -222.16904 -1.2994697e-05 -1.4031662e-05 -1.096479e-05 -1.3987639e-05 -222.16904 0 Loop time of 6.77561 on 1 procs for 600 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.166940055 -222.169035836 -222.169035836 Force two-norm initial, final = 0.730699 5.84104e-08 Force max component initial, final = 0.582883 3.09588e-08 Final line search alpha, max atom move = 1 3.09588e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7412 | 5.7412 | 5.7412 | 0.0 | 84.73 Neigh | 0.47577 | 0.47577 | 0.47577 | 0.0 | 7.02 Comm | 0.1491 | 0.1491 | 0.1491 | 0.0 | 2.20 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.02 Other | | 0.4081 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1249115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249115 -222.22884 -222.22884 -59.934669 154.29329 -89.186851 -244.91044 -222.22884 0 1249200 -222.23066 -222.23066 -2.8296765 -7.9133928 8.2351361 -8.8107729 -222.23066 0 1249300 -222.23068 -222.23068 -0.04132872 -0.20714305 0.0039320513 0.079224837 -222.23068 0 1249400 -222.23068 -222.23068 -0.81114649 -0.55807618 -0.70973946 -1.1656238 -222.23068 0 1249500 -222.23068 -222.23068 0.0035430833 0.0094629345 0.0010332449 0.00013307054 -222.23068 0 1249600 -222.23068 -222.23068 -0.020965474 -0.021832099 -0.032526268 -0.008538055 -222.23068 0 1249645 -222.23068 -222.23068 8.1531818e-06 2.492529e-05 -3.7843016e-05 3.7377272e-05 -222.23068 0 Loop time of 5.86793 on 1 procs for 530 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 = -222.228835394 -222.23068064 -222.23068064 Force two-norm initial, final = 0.680664 5.59453e-07 Force max component initial, final = 0.540514 1.18268e-07 Final line search alpha, max atom move = 1 1.18268e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9199 | 4.9199 | 4.9199 | 0.0 | 83.84 Neigh | 0.38075 | 0.38075 | 0.38075 | 0.0 | 6.49 Comm | 0.12266 | 0.12266 | 0.12266 | 0.0 | 2.09 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.02 Other | | 0.4434 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 80 Dangerous builds = 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 : 1249645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249645 -222.2786 -222.2786 -47.173762 147.27516 -91.110579 -197.68587 -222.2786 0 1249700 -222.2798 -222.2798 -15.386398 -22.675031 -11.164127 -12.320035 -222.2798 0 1249800 -222.27985 -222.27985 0.79248342 -0.44365634 1.3741073 1.4469993 -222.27985 0 1249900 -222.27985 -222.27985 0.54816172 1.2048521 0.35507295 0.084560145 -222.27985 0 1250000 -222.27985 -222.27985 -0.85433297 -0.89693661 -0.7061007 -0.95996161 -222.27985 0 1250100 -222.27985 -222.27985 -0.014787247 -0.025226111 -0.037789592 0.018653961 -222.27985 0 1250114 -222.27985 -222.27985 -0.0033515605 -0.0035392669 -0.0022908598 -0.0042245547 -222.27985 0 Loop time of 5.15102 on 1 procs for 469 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.278596062 -222.27984929 -222.27984929 Force two-norm initial, final = 0.589354 1.77779e-05 Force max component initial, final = 0.436218 9.32297e-06 Final line search alpha, max atom move = 1 9.32297e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3087 | 4.3087 | 4.3087 | 0.0 | 83.65 Neigh | 0.2596 | 0.2596 | 0.2596 | 0.0 | 5.04 Comm | 0.15547 | 0.15547 | 0.15547 | 0.0 | 3.02 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.02 Other | | 0.4261 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1250114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250114 -222.30915 -222.30915 -28.193754 134.441 -96.774694 -122.24757 -222.30915 0 1250200 -222.30968 -222.30968 -6.2153635 -4.4236157 -2.4580483 -11.764426 -222.30968 0 1250300 -222.30969 -222.30969 0.21251095 0.37516792 0.37860551 -0.11624059 -222.30969 0 1250400 -222.30969 -222.30969 0.04609588 0.12535792 0.59354921 -0.58061949 -222.30969 0 1250500 -222.30969 -222.30969 -0.16022426 -0.15174735 0.0012595238 -0.33018495 -222.30969 0 1250600 -222.30969 -222.30969 -0.0050839388 -0.019441651 -0.0073124171 0.011502252 -222.30969 0 1250700 -222.30969 -222.30969 -0.013339631 -0.0019881717 -0.016725038 -0.021305685 -222.30969 0 1250750 -222.30969 -222.30969 -0.00044224233 -0.00023231541 -0.0016265133 0.00053210166 -222.30969 0 Loop time of 6.91846 on 1 procs for 636 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.309147628 -222.309694922 -222.309694922 Force two-norm initial, final = 0.459224 6.3848e-06 Force max component initial, final = 0.296623 3.58905e-06 Final line search alpha, max atom move = 1 3.58905e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0531 | 6.0531 | 6.0531 | 0.0 | 87.49 Neigh | 0.21308 | 0.21308 | 0.21308 | 0.0 | 3.08 Comm | 0.15046 | 0.15046 | 0.15046 | 0.0 | 2.17 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0013478 | 0.0013478 | 0.0013478 | 0.0 | 0.02 Other | | 0.5002 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 1250750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250750 -222.31536 -222.31536 -5.0710578 94.570908 -70.410049 -39.374033 -222.31536 0 1250800 -222.31542 -222.31542 0.048587962 0.2369701 -0.47608345 0.38487723 -222.31542 0 1250900 -222.31542 -222.31542 -0.34464676 -0.50488967 -0.36949381 -0.15955679 -222.31542 0 1251000 -222.31542 -222.31542 -0.0070980401 -0.12392914 0.17216629 -0.069531263 -222.31542 0 1251100 -222.31542 -222.31542 -0.078783862 -0.021587893 -0.083219503 -0.13154419 -222.31542 0 1251200 -222.31542 -222.31542 -0.01703787 -0.019198308 -0.0066838021 -0.0252315 -222.31542 0 1251300 -222.31542 -222.31542 -3.2623701e-05 -8.6098151e-05 0.00015578817 -0.00016756112 -222.31542 0 1251400 -222.31542 -222.31542 -3.7141462e-07 1.4510349e-05 1.118541e-06 -1.6743134e-05 -222.31542 0 1251500 -222.31542 -222.31542 -8.4042849e-07 -9.5887707e-07 -8.3153074e-07 -7.3087766e-07 -222.31542 0 1251600 -222.31542 -222.31542 -1.0830581e-09 -1.6155951e-09 -8.6399512e-10 -7.6958409e-10 -222.31542 0 1251676 -222.31542 -222.31542 1.423158e-12 -2.390187e-11 -1.2948423e-09 1.3230136e-09 -222.31542 0 Loop time of 9.71111 on 1 procs for 926 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 = -222.315356312 -222.315422752 -222.315422752 Force two-norm initial, final = 0.2748 4.26163e-12 Force max component initial, final = 0.20864 2.91891e-12 Final line search alpha, max atom move = 1 2.91891e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6122 | 8.6122 | 8.6122 | 0.0 | 88.68 Neigh | 0.07355 | 0.07355 | 0.07355 | 0.0 | 0.76 Comm | 0.20419 | 0.20419 | 0.20419 | 0.0 | 2.10 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0021956 | 0.0021956 | 0.0021956 | 0.0 | 0.02 Other | | 0.8186 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 1251676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251676 -222.29214 -222.29214 16.511201 21.023702 -59.425456 87.935356 -222.29214 0 1251700 -222.29242 -222.29242 -22.729815 -32.534704 -13.828734 -21.826007 -222.29242 0 1251800 -222.29246 -222.29246 -0.27978626 -0.86943822 0.81617543 -0.78609598 -222.29246 0 1251900 -222.29246 -222.29246 -0.82334424 -1.2248006 -0.81484427 -0.43038782 -222.29246 0 1252000 -222.29246 -222.29246 -0.76693453 -1.3644691 -0.5876677 -0.34866678 -222.29246 0 1252100 -222.29246 -222.29246 0.28441905 0.34060511 0.27442847 0.23822358 -222.29246 0 1252200 -222.29246 -222.29246 0.0015432554 0.035115139 -0.027510812 -0.002974561 -222.29246 0 1252300 -222.29246 -222.29246 -0.0010493323 0.0058828549 0.0083676386 -0.01739849 -222.29246 0 1252400 -222.29246 -222.29246 -1.1749151e-06 5.406571e-05 6.4883023e-05 -0.00012247348 -222.29246 0 1252477 -222.29246 -222.29246 4.8595329e-09 3.5987992e-10 7.2082199e-09 7.010499e-09 -222.29246 0 Loop time of 8.58684 on 1 procs for 801 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.292141969 -222.292463327 -222.292463327 Force two-norm initial, final = 0.244362 3.2377e-11 Force max component initial, final = 0.193998 1.59045e-11 Final line search alpha, max atom move = 1 1.59045e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6056 | 7.6056 | 7.6056 | 0.0 | 88.57 Neigh | 0.23611 | 0.23611 | 0.23611 | 0.0 | 2.75 Comm | 0.091838 | 0.091838 | 0.091838 | 0.0 | 1.07 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.021988 | 0.021988 | 0.021988 | 0.0 | 0.26 Other | | 0.631 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 48 Dangerous builds = 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 : 1252477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252477 -222.24103 -222.24103 71.365568 27.071609 -43.443614 230.46871 -222.24103 0 1252500 -222.24227 -222.24227 20.739505 -7.130292 41.889736 27.45907 -222.24227 0 1252600 -222.24245 -222.24245 1.1999954 0.61535013 0.204141 2.7804949 -222.24245 0 1252700 -222.24246 -222.24246 -0.050141186 0.41565524 -0.30504108 -0.26103772 -222.24246 0 1252800 -222.24246 -222.24246 0.065382162 -0.076613072 0.39598169 -0.12322213 -222.24246 0 1252900 -222.24246 -222.24246 0.094907286 0.24620762 0.022341025 0.016173215 -222.24246 0 1253000 -222.24246 -222.24246 -0.002797511 -0.00012905985 -0.0049417951 -0.0033216782 -222.24246 0 1253093 -222.24246 -222.24246 6.3043734e-05 6.984098e-05 2.9746369e-05 8.9543854e-05 -222.24246 0 Loop time of 6.70085 on 1 procs for 616 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 = -222.241027836 -222.242456132 -222.242456132 Force two-norm initial, final = 0.533637 2.6312e-07 Force max component initial, final = 0.50847 1.97541e-07 Final line search alpha, max atom move = 1 1.97541e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.659 | 5.659 | 5.659 | 0.0 | 84.45 Neigh | 0.294 | 0.294 | 0.294 | 0.0 | 4.39 Comm | 0.14006 | 0.14006 | 0.14006 | 0.0 | 2.09 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.02 Other | | 0.6064 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1253093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253093 -222.16542 -222.16542 76.350984 -42.275126 -40.976037 312.30412 -222.16542 0 1253100 -222.16727 -222.16727 -10.018654 -59.540263 17.632643 11.851659 -222.16727 0 1253200 -222.16818 -222.16818 -1.7802993 -1.210728 -1.4328487 -2.6973213 -222.16818 0 1253300 -222.16819 -222.16819 -0.72755418 -0.66792478 -0.96375393 -0.55098384 -222.16819 0 1253400 -222.16819 -222.16819 -0.51335257 -0.48416835 -0.4189925 -0.63689687 -222.16819 0 1253500 -222.16819 -222.16819 0.62673801 0.33013832 0.23805251 1.3120232 -222.16819 0 1253600 -222.16819 -222.16819 -0.004645125 0.025464417 -0.073878899 0.034479108 -222.16819 0 1253700 -222.16819 -222.16819 -0.0015910657 -0.040626614 -0.050750934 0.086604351 -222.16819 0 1253800 -222.16819 -222.16819 0.026212936 0.016990815 -0.076478481 0.13812647 -222.16819 0 1253900 -222.16819 -222.16819 1.9489343e-05 4.8779597e-06 -2.507222e-05 7.866229e-05 -222.16819 0 1254000 -222.16819 -222.16819 6.4749893e-06 9.7923449e-06 2.8557717e-06 6.7768512e-06 -222.16819 0 1254100 -222.16819 -222.16819 1.9413096e-08 3.3497116e-08 1.8805586e-08 5.9365872e-09 -222.16819 0 1254153 -222.16819 -222.16819 2.5737486e-09 1.9743367e-09 3.2153592e-09 2.5315499e-09 -222.16819 0 Loop time of 11.3154 on 1 procs for 1060 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 = -222.165424657 -222.168188098 -222.168188098 Force two-norm initial, final = 0.720737 1.47099e-11 Force max component initial, final = 0.689141 7.09665e-12 Final line search alpha, max atom move = 1 7.09665e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8021 | 9.8021 | 9.8021 | 0.0 | 86.63 Neigh | 0.30799 | 0.30799 | 0.30799 | 0.0 | 2.72 Comm | 0.39448 | 0.39448 | 0.39448 | 0.0 | 3.49 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.02249 | 0.02249 | 0.02249 | 0.0 | 0.20 Other | | 0.7879 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254153 -222.07134 -222.07134 97.001782 -78.115552 -25.31687 394.43777 -222.07134 0 1254200 -222.07542 -222.07542 6.0461223 3.8313778 9.2412031 5.0657859 -222.07542 0 1254300 -222.07558 -222.07558 -0.572274 0.33939636 -0.31863433 -1.737584 -222.07558 0 1254400 -222.07558 -222.07558 0.60158582 0.3043588 1.1077015 0.39269718 -222.07558 0 1254500 -222.07558 -222.07558 -0.26699101 -0.81919124 0.071922768 -0.053704571 -222.07558 0 1254600 -222.07558 -222.07558 0.022529678 0.052727077 0.01149682 0.003365136 -222.07558 0 1254700 -222.07558 -222.07558 0.000114167 -5.7356319e-05 0.00010037042 0.0002994869 -222.07558 0 1254800 -222.07558 -222.07558 6.5655645e-05 -0.00013977556 5.2760626e-05 0.00028398187 -222.07558 0 1254900 -222.07558 -222.07558 -2.2996798e-08 3.0035998e-07 2.5525474e-07 -6.2460512e-07 -222.07558 0 1255000 -222.07558 -222.07558 -3.3248526e-09 3.3326127e-09 -9.503878e-09 -3.8032927e-09 -222.07558 0 1255022 -222.07558 -222.07558 -7.1711643e-09 3.6748461e-09 -7.881782e-09 -1.7306557e-08 -222.07558 0 Loop time of 9.36292 on 1 procs for 869 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.071335493 -222.075578375 -222.075578375 Force two-norm initial, final = 0.913087 4.43078e-11 Force max component initial, final = 0.870552 3.81906e-11 Final line search alpha, max atom move = 1 3.81906e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0953 | 8.0953 | 8.0953 | 0.0 | 86.46 Neigh | 0.38139 | 0.38139 | 0.38139 | 0.0 | 4.07 Comm | 0.1808 | 0.1808 | 0.1808 | 0.0 | 1.93 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.001724 | 0.001724 | 0.001724 | 0.0 | 0.02 Other | | 0.7034 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255022 -221.9673 -221.9673 109.7011 -104.0574 -12.261024 445.42172 -221.9673 0 1255100 -221.97243 -221.97243 19.261716 23.932646 34.50369 -0.65118786 -221.97243 0 1255200 -221.97253 -221.97253 0.60981648 0.76262125 -0.67575102 1.7425792 -221.97253 0 1255300 -221.97253 -221.97253 -0.2002798 -0.075162257 -0.25743124 -0.26824591 -221.97253 0 1255400 -221.97253 -221.97253 -0.028474423 0.053985668 -0.16726617 0.02785723 -221.97253 0 1255500 -221.97253 -221.97253 -0.048094233 -0.052333402 0.01158021 -0.10352951 -221.97253 0 1255600 -221.97253 -221.97253 -0.030205628 0.0051019554 -0.056157193 -0.039561646 -221.97253 0 1255700 -221.97253 -221.97253 -0.0068136016 -0.0058961703 -0.0018559139 -0.012688721 -221.97253 0 1255794 -221.97253 -221.97253 -0.0021441787 -0.002072423 -0.0024807423 -0.0018793707 -221.97253 0 Loop time of 8.4323 on 1 procs for 772 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.967295918 -221.972529976 -221.972529976 Force two-norm initial, final = 1.03634 8.45453e-06 Force max component initial, final = 0.98333 5.47792e-06 Final line search alpha, max atom move = 1 5.47792e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1299 | 7.1299 | 7.1299 | 0.0 | 84.55 Neigh | 0.40277 | 0.40277 | 0.40277 | 0.0 | 4.78 Comm | 0.19265 | 0.19265 | 0.19265 | 0.0 | 2.28 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0015159 | 0.0015159 | 0.0015159 | 0.0 | 0.02 Other | | 0.7053 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1255794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255794 -221.86119 -221.86119 107.26712 -134.84773 -5.1319605 461.78104 -221.86119 0 1255800 -221.86485 -221.86485 28.994246 33.150704 17.82741 36.004624 -221.86485 0 1255900 -221.86664 -221.86664 4.3475074 -5.4396788 13.17146 5.3107406 -221.86664 0 1256000 -221.86666 -221.86666 -0.028506158 -0.05157283 -0.0038456602 -0.030099985 -221.86666 0 1256100 -221.86666 -221.86666 0.036610286 0.44273704 -0.21804708 -0.1148591 -221.86666 0 1256200 -221.86666 -221.86666 -0.43230692 -0.27640397 -0.4815221 -0.5389947 -221.86666 0 1256300 -221.86666 -221.86666 0.00080320199 -0.0026140452 0.0060254476 -0.0010017965 -221.86666 0 1256400 -221.86666 -221.86666 0.00012892724 8.4065734e-05 -0.00018128757 0.00048400355 -221.86666 0 1256475 -221.86666 -221.86666 9.4000466e-07 5.798495e-06 9.0872399e-06 -1.2065721e-05 -221.86666 0 Loop time of 7.4695 on 1 procs for 681 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.861186763 -221.866661736 -221.866661736 Force two-norm initial, final = 1.08853 5.21509e-08 Force max component initial, final = 1.01975 2.66404e-08 Final line search alpha, max atom move = 1 2.66404e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.307 | 6.307 | 6.307 | 0.0 | 84.44 Neigh | 0.451 | 0.451 | 0.451 | 0.0 | 6.04 Comm | 0.13408 | 0.13408 | 0.13408 | 0.0 | 1.80 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.021705 | 0.021705 | 0.021705 | 0.0 | 0.29 Other | | 0.5556 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1256475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256475 -221.9064 -221.9064 -48.267853 -16.788165 43.133188 -171.14858 -221.9064 0 1256500 -221.90714 -221.90714 8.3892342 16.873801 0.21648879 8.0774132 -221.90714 0 1256600 -221.90721 -221.90721 -0.34131269 -0.47468844 -0.18215892 -0.36709072 -221.90721 0 1256700 -221.90721 -221.90721 0.038873649 0.068086331 0.066863047 -0.01832843 -221.90721 0 1256800 -221.90721 -221.90721 0.083776036 0.022651975 0.035834824 0.19284131 -221.90721 0 1256900 -221.90721 -221.90721 -0.0017043508 0.01439398 -0.0050327511 -0.014474282 -221.90721 0 1257000 -221.90721 -221.90721 -0.0079662836 -0.030473222 -0.0011193885 0.0076937595 -221.90721 0 1257068 -221.90721 -221.90721 -0.00018662141 0.0009682188 -0.00056438937 -0.00096369365 -221.90721 0 Loop time of 6.42102 on 1 procs for 593 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 = -221.906403653 -221.907212205 -221.907212205 Force two-norm initial, final = 0.401325 6.5775e-06 Force max component initial, final = 0.378063 2.13852e-06 Final line search alpha, max atom move = 1 2.13852e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4869 | 5.4869 | 5.4869 | 0.0 | 85.45 Neigh | 0.28916 | 0.28916 | 0.28916 | 0.0 | 4.50 Comm | 0.16076 | 0.16076 | 0.16076 | 0.0 | 2.50 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.02 Other | | 0.4827 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 66 Dangerous builds = 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 : 1257068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257068 -221.80482 -221.80482 91.645628 -145.40327 7.4004034 412.93975 -221.80482 0 1257100 -221.809 -221.809 28.185862 -20.261633 78.948243 25.870977 -221.809 0 1257200 -221.80936 -221.80936 -2.6079999 10.309826 -13.364771 -4.7690551 -221.80936 0 1257300 -221.80938 -221.80938 0.33520778 0.40402412 -0.076643563 0.67824278 -221.80938 0 1257400 -221.80939 -221.80939 0.59434043 0.21561687 0.33368331 1.2337211 -221.80939 0 1257500 -221.80939 -221.80939 0.024449556 0.061404773 0.0119628 -1.8907036e-05 -221.80939 0 1257600 -221.80939 -221.80939 0.0073557847 0.031458887 -0.011227814 0.001836281 -221.80939 0 1257700 -221.80939 -221.80939 0.01992607 -0.0037500021 -0.01577773 0.079305943 -221.80939 0 1257783 -221.80939 -221.80939 0.0014516208 -0.0036673588 -0.0019517997 0.009974021 -221.80939 0 Loop time of 8.00636 on 1 procs for 715 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.804819662 -221.809385823 -221.809385823 Force two-norm initial, final = 0.991621 3.48816e-05 Force max component initial, final = 0.912044 2.20261e-05 Final line search alpha, max atom move = 1 2.20261e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.523 | 6.523 | 6.523 | 0.0 | 81.47 Neigh | 0.57973 | 0.57973 | 0.57973 | 0.0 | 7.24 Comm | 0.18966 | 0.18966 | 0.18966 | 0.0 | 2.37 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0014348 | 0.0014348 | 0.0014348 | 0.0 | 0.02 Other | | 0.7122 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1257783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257783 -221.71458 -221.71458 84.895064 -141.47932 9.803485 386.36103 -221.71458 0 1257800 -221.71795 -221.71795 24.562085 68.919679 -4.9299713 9.6965477 -221.71795 0 1257900 -221.7185 -221.7185 0.19036637 -5.5481934 4.884584 1.2347085 -221.7185 0 1258000 -221.7185 -221.7185 0.10369295 1.0326217 -1.0686493 0.34710642 -221.7185 0 1258100 -221.71851 -221.71851 0.049699146 -0.022028706 0.11214513 0.058981014 -221.71851 0 1258200 -221.71851 -221.71851 0.01794363 0.044706875 0.081914827 -0.072790812 -221.71851 0 1258214 -221.71851 -221.71851 -0.014168892 -0.01407119 -0.0082613284 -0.020174159 -221.71851 0 Loop time of 4.80701 on 1 procs for 431 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 = -221.71457987 -221.718514594 -221.718514594 Force two-norm initial, final = 0.931861 6.14647e-05 Force max component initial, final = 0.853572 4.45646e-05 Final line search alpha, max atom move = 1 4.45646e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2023 | 4.2023 | 4.2023 | 0.0 | 87.42 Neigh | 0.32709 | 0.32709 | 0.32709 | 0.0 | 6.80 Comm | 0.074867 | 0.074867 | 0.074867 | 0.0 | 1.56 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.02 Other | | 0.2018 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1258214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258214 -221.63493 -221.63493 87.883745 -115.31144 15.101561 363.86111 -221.63493 0 1258300 -221.63818 -221.63818 6.0736107 3.0096174 6.9448449 8.26637 -221.63818 0 1258400 -221.6382 -221.6382 -0.54478855 -2.5549713 0.28741041 0.6331952 -221.6382 0 1258500 -221.6382 -221.6382 -0.89012291 0.43902087 0.10843545 -3.217825 -221.6382 0 1258600 -221.6382 -221.6382 0.087010985 0.040906202 0.88970152 -0.66957477 -221.6382 0 1258700 -221.6382 -221.6382 -0.22149586 -0.10456874 -0.28382419 -0.27609467 -221.6382 0 1258800 -221.6382 -221.6382 -0.36776131 -0.48043733 -0.30787889 -0.31496771 -221.6382 0 1258900 -221.6382 -221.6382 0.088882519 0.0321918 0.05599301 0.17846275 -221.6382 0 1259000 -221.6382 -221.6382 0.051603194 -0.0061287024 0.02645011 0.13448817 -221.6382 0 1259044 -221.6382 -221.6382 0.0042046881 0.0057102577 0.0022469156 0.004656891 -221.6382 0 Loop time of 9.1608 on 1 procs for 830 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 = -221.634932603 -221.638204439 -221.638204439 Force two-norm initial, final = 0.863762 1.77013e-05 Force max component initial, final = 0.804072 1.2624e-05 Final line search alpha, max atom move = 1 1.2624e-05 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8859 | 7.8859 | 7.8859 | 0.0 | 86.08 Neigh | 0.46301 | 0.46301 | 0.46301 | 0.0 | 5.05 Comm | 0.16199 | 0.16199 | 0.16199 | 0.0 | 1.77 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.022041 | 0.022041 | 0.022041 | 0.0 | 0.24 Other | | 0.6276 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 125 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 : 1259044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259044 -221.56833 -221.56833 74.321749 -97.74395 14.136707 306.57249 -221.56833 0 1259100 -221.57054 -221.57054 -9.0169022 0.37671161 -14.647686 -12.779732 -221.57054 0 1259200 -221.57064 -221.57064 -1.0023737 -0.27240663 -1.7406695 -0.99404495 -221.57064 0 1259300 -221.57064 -221.57064 0.48965187 -0.20184639 1.4925212 0.17828077 -221.57064 0 1259400 -221.57064 -221.57064 -0.0058824817 0.096039023 -0.082312168 -0.0313743 -221.57064 0 1259500 -221.57064 -221.57064 -0.0015737566 0.00057377495 -0.0014496444 -0.0038454003 -221.57064 0 1259600 -221.57064 -221.57064 4.0727067e-05 6.468002e-05 5.626948e-05 1.2317012e-06 -221.57064 0 1259700 -221.57064 -221.57064 4.5242565e-08 -6.4849152e-07 3.0321662e-07 4.810026e-07 -221.57064 0 1259800 -221.57064 -221.57064 3.4302218e-08 1.8350964e-07 -4.0431902e-09 -7.65598e-08 -221.57064 0 1259900 -221.57064 -221.57064 -1.5820197e-08 -1.9793354e-08 -2.0930363e-08 -6.7368744e-09 -221.57064 0 1259964 -221.57064 -221.57064 5.3428725e-10 6.4638475e-10 1.0397008e-09 -8.3223801e-11 -221.57064 0 Loop time of 10.0792 on 1 procs for 920 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.568333919 -221.570638712 -221.570638712 Force two-norm initial, final = 0.728191 5.38378e-12 Force max component initial, final = 0.677655 2.29857e-12 Final line search alpha, max atom move = 1 2.29857e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8045 | 8.8045 | 8.8045 | 0.0 | 87.35 Neigh | 0.40502 | 0.40502 | 0.40502 | 0.0 | 4.02 Comm | 0.15093 | 0.15093 | 0.15093 | 0.0 | 1.50 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.042597 | 0.042597 | 0.042597 | 0.0 | 0.42 Other | | 0.6758 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 101 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 : 1259964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259964 -221.51601 -221.51601 58.732126 -76.404043 12.101064 240.49936 -221.51601 0 1260000 -221.51733 -221.51733 -10.114151 -6.1180031 -21.419082 -2.8053671 -221.51733 0 1260100 -221.51742 -221.51742 1.3683346 0.82997173 1.719745 1.5552872 -221.51742 0 1260200 -221.51742 -221.51742 -0.54438354 -0.56858496 -0.62172761 -0.44283805 -221.51742 0 1260300 -221.51742 -221.51742 0.1281042 0.34081077 0.21049234 -0.16699052 -221.51742 0 1260400 -221.51742 -221.51742 -0.048676699 -0.19241494 -0.25023006 0.2966149 -221.51742 0 1260476 -221.51742 -221.51742 -0.00014274985 -0.0086362331 0.0059455036 0.00226248 -221.51742 0 Loop time of 5.72857 on 1 procs for 512 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.516009594 -221.517424342 -221.517424342 Force two-norm initial, final = 0.571124 2.45169e-05 Force max component initial, final = 0.531729 1.90994e-05 Final line search alpha, max atom move = 1 1.90994e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6691 | 4.6691 | 4.6691 | 0.0 | 81.51 Neigh | 0.3809 | 0.3809 | 0.3809 | 0.0 | 6.65 Comm | 0.31224 | 0.31224 | 0.31224 | 0.0 | 5.45 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.02 Other | | 0.3651 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1260476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260476 -221.47912 -221.47912 34.719711 -65.321521 3.7093893 165.77127 -221.47912 0 1260500 -221.47972 -221.47972 -1.0777207 -0.015734999 -3.8699769 0.65254976 -221.47972 0 1260600 -221.47979 -221.47979 0.41843512 0.84347893 -2.7896218 3.2014482 -221.47979 0 1260700 -221.4798 -221.4798 -0.036298345 0.017978209 -0.14518012 0.018306874 -221.4798 0 1260800 -221.4798 -221.4798 0.62294629 0.38747025 1.0714423 0.40992632 -221.4798 0 1260900 -221.4798 -221.4798 -0.022964145 -0.0040648049 0.0086651261 -0.073492755 -221.4798 0 1261000 -221.4798 -221.4798 -0.00051870458 -0.00047960855 -0.00072477861 -0.00035172658 -221.4798 0 1261100 -221.4798 -221.4798 -1.9413812e-05 -2.1030206e-05 -1.5392988e-05 -2.181824e-05 -221.4798 0 1261153 -221.4798 -221.4798 1.236706e-06 1.5734773e-06 1.1550404e-06 9.8160029e-07 -221.4798 0 Loop time of 7.6705 on 1 procs for 677 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 = -221.479116939 -221.479797132 -221.479797132 Force two-norm initial, final = 0.402531 4.93985e-09 Force max component initial, final = 0.366578 3.48018e-09 Final line search alpha, max atom move = 1 3.48018e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5508 | 6.5508 | 6.5508 | 0.0 | 85.40 Neigh | 0.49625 | 0.49625 | 0.49625 | 0.0 | 6.47 Comm | 0.22085 | 0.22085 | 0.22085 | 0.0 | 2.88 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.02 Other | | 0.401 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 116 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 : 1261153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261153 -221.45914 -221.45914 29.352947 -27.127181 3.0026377 112.18338 -221.45914 0 1261200 -221.45937 -221.45937 2.0286931 5.7599333 -0.5013926 0.82753868 -221.45937 0 1261300 -221.45939 -221.45939 0.020739549 1.1302281 0.19651212 -1.2645216 -221.45939 0 1261400 -221.45939 -221.45939 -0.21627142 -0.61424813 -0.2033366 0.16877047 -221.45939 0 1261500 -221.45939 -221.45939 -0.10644692 0.073389385 -0.21203615 -0.18069399 -221.45939 0 1261600 -221.45939 -221.45939 0.0031106616 0.0039776953 0.003336826 0.0020174636 -221.45939 0 1261700 -221.45939 -221.45939 -8.4207299e-07 -1.3744697e-05 1.7322438e-05 -6.1039602e-06 -221.45939 0 1261705 -221.45939 -221.45939 -2.0327193e-06 -4.6286661e-07 -3.2950154e-06 -2.3402759e-06 -221.45939 0 Loop time of 6.03445 on 1 procs for 552 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.459136664 -221.45939363 -221.45939363 Force two-norm initial, final = 0.259666 1.62592e-08 Force max component initial, final = 0.248106 7.28786e-09 Final line search alpha, max atom move = 1 7.28786e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3072 | 5.3072 | 5.3072 | 0.0 | 87.95 Neigh | 0.17868 | 0.17868 | 0.17868 | 0.0 | 2.96 Comm | 0.17519 | 0.17519 | 0.17519 | 0.0 | 2.90 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.02 Other | | 0.372 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 1261705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261705 -221.45591 -221.45591 17.55951 9.7001371 4.6314505 38.346943 -221.45591 0 1261800 -221.45596 -221.45596 0.25007725 -0.0067569757 0.49175051 0.26523821 -221.45596 0 1261900 -221.45596 -221.45596 0.015046894 -0.007811499 0.021267329 0.031684852 -221.45596 0 1262000 -221.45596 -221.45596 0.015396646 0.091096409 0.058984591 -0.10389106 -221.45596 0 1262100 -221.45596 -221.45596 -0.00031463955 -0.0043485959 0.003644402 -0.00023972479 -221.45596 0 1262200 -221.45596 -221.45596 -7.9086873e-07 -1.1098855e-06 -1.1080971e-06 -1.5462355e-07 -221.45596 0 1262249 -221.45596 -221.45596 2.8704283e-08 1.1076948e-08 5.3602213e-08 2.1433689e-08 -221.45596 0 Loop time of 5.80477 on 1 procs for 544 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 = -221.455907848 -221.455959534 -221.455959534 Force two-norm initial, final = 0.0898446 1.41538e-10 Force max component initial, final = 0.0848162 1.18564e-10 Final line search alpha, max atom move = 1 1.18564e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1254 | 5.1254 | 5.1254 | 0.0 | 88.30 Neigh | 0.13819 | 0.13819 | 0.13819 | 0.0 | 2.38 Comm | 0.17932 | 0.17932 | 0.17932 | 0.0 | 3.09 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.02 Other | | 0.3605 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262249 -221.46895 -221.46895 -14.044403 19.408907 -2.4527683 -59.089346 -221.46895 0 1262300 -221.46904 -221.46904 1.0590466 3.3477248 1.433885 -1.6044699 -221.46904 0 1262400 -221.46905 -221.46905 -0.22664896 -0.92627626 0.17782084 0.068508554 -221.46905 0 1262500 -221.46905 -221.46905 -0.3059147 0.017992202 -0.35821289 -0.57752342 -221.46905 0 1262600 -221.46905 -221.46905 -0.013794671 -0.010453458 -0.020363734 -0.01056682 -221.46905 0 1262680 -221.46905 -221.46905 4.3384328e-06 1.057998e-05 2.1450852e-06 2.9023333e-07 -221.46905 0 Loop time of 4.61438 on 1 procs for 431 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 = -221.468948651 -221.469046085 -221.469046085 Force two-norm initial, final = 0.141018 1.38702e-07 Force max component initial, final = 0.130701 3.15258e-08 Final line search alpha, max atom move = 1 3.15258e-08 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1258 | 4.1258 | 4.1258 | 0.0 | 89.41 Neigh | 0.12595 | 0.12595 | 0.12595 | 0.0 | 2.73 Comm | 0.13614 | 0.13614 | 0.13614 | 0.0 | 2.95 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.02 Other | | 0.2255 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 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 : 1262680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262680 -221.49803 -221.49803 -17.656791 66.98879 4.6528664 -124.61203 -221.49803 0 1262700 -221.49839 -221.49839 0.41032238 6.7470487 -0.59827162 -4.9178099 -221.49839 0 1262800 -221.49843 -221.49843 -0.37787438 -0.041083241 0.66353159 -1.7560715 -221.49843 0 1262900 -221.49843 -221.49843 -0.42962974 -0.80275656 -0.44140618 -0.044726475 -221.49843 0 1263000 -221.49843 -221.49843 -0.24315043 -0.15022231 -0.25181129 -0.32741769 -221.49843 0 1263100 -221.49843 -221.49843 -0.15083981 -0.12992894 -0.0069329309 -0.31565755 -221.49843 0 1263200 -221.49843 -221.49843 -0.013271025 -0.052307913 -0.0051688254 0.017663663 -221.49843 0 1263300 -221.49843 -221.49843 0.039657563 0.02294123 0.06710131 0.028930149 -221.49843 0 1263400 -221.49843 -221.49843 -0.001191541 -0.015801658 -0.0049471948 0.01717423 -221.49843 0 1263500 -221.49843 -221.49843 -6.1541111e-06 -0.00011697962 5.9361136e-05 3.9156153e-05 -221.49843 0 1263542 -221.49843 -221.49843 -8.6511407e-06 -2.7811694e-05 2.6092098e-05 -2.4233827e-05 -221.49843 0 Loop time of 9.2001 on 1 procs for 862 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.498026186 -221.498434757 -221.498434757 Force two-norm initial, final = 0.319185 1.00232e-07 Force max component initial, final = 0.275619 6.1505e-08 Final line search alpha, max atom move = 1 6.1505e-08 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.17 | 8.17 | 8.17 | 0.0 | 88.80 Neigh | 0.21078 | 0.21078 | 0.21078 | 0.0 | 2.29 Comm | 0.2307 | 0.2307 | 0.2307 | 0.0 | 2.51 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0017965 | 0.0017965 | 0.0017965 | 0.0 | 0.02 Other | | 0.5865 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 1263542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263542 -221.54383 -221.54383 -49.300899 73.164936 -19.842128 -201.22551 -221.54383 0 1263600 -221.54485 -221.54485 0.70179869 -4.1368304 3.0018606 3.2403659 -221.54485 0 1263700 -221.54488 -221.54488 -0.050425792 -0.003181087 0.19147363 -0.33956992 -221.54488 0 1263800 -221.54488 -221.54488 -0.081500619 -0.19777245 0.070899291 -0.1176287 -221.54488 0 1263900 -221.54488 -221.54488 0.0008667159 -0.0088990488 0.010021929 0.0014772676 -221.54488 0 1264000 -221.54488 -221.54488 0.002816146 0.029522924 0.028966013 -0.050040499 -221.54488 0 1264100 -221.54488 -221.54488 0.00036653224 0.0024149441 -0.00087880813 -0.00043653925 -221.54488 0 1264200 -221.54488 -221.54488 0.0039170802 0.0047357874 0.011274116 -0.0042586628 -221.54488 0 1264300 -221.54488 -221.54488 -2.039161e-05 8.4411842e-05 0.00063352911 -0.00077911578 -221.54488 0 1264400 -221.54488 -221.54488 -2.5010599e-08 1.8566468e-07 1.5861577e-07 -4.1931225e-07 -221.54488 0 1264418 -221.54488 -221.54488 -6.083675e-08 -4.9393795e-08 -4.7251285e-08 -8.5865171e-08 -221.54488 0 Loop time of 9.42547 on 1 procs for 876 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.543829502 -221.544880496 -221.544880496 Force two-norm initial, final = 0.485767 2.5397e-10 Force max component initial, final = 0.445041 1.89911e-10 Final line search alpha, max atom move = 1 1.89911e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2046 | 8.2046 | 8.2046 | 0.0 | 87.05 Neigh | 0.26488 | 0.26488 | 0.26488 | 0.0 | 2.81 Comm | 0.19493 | 0.19493 | 0.19493 | 0.0 | 2.07 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0019414 | 0.0019414 | 0.0019414 | 0.0 | 0.02 Other | | 0.7588 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 66 Dangerous builds = 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 : 1264418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264418 -221.60539 -221.60539 -65.505036 92.532918 -22.627098 -266.42093 -221.60539 0 1264500 -221.6072 -221.6072 6.1433597 4.9589985 7.872993 5.5980875 -221.6072 0 1264600 -221.60724 -221.60724 0.49727597 1.9455537 0.43522683 -0.88895263 -221.60724 0 1264700 -221.60724 -221.60724 -0.027101596 0.57114245 0.084310019 -0.73675726 -221.60724 0 1264800 -221.60724 -221.60724 -0.064380421 -0.0093294865 -0.092973712 -0.090838064 -221.60724 0 1264848 -221.60724 -221.60724 -0.0005109877 -0.00045365693 -0.00054688302 -0.00053242316 -221.60724 0 Loop time of 4.86492 on 1 procs for 430 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 = -221.605387441 -221.607238079 -221.607238079 Force two-norm initial, final = 0.639144 2.80265e-06 Force max component initial, final = 0.589135 1.20915e-06 Final line search alpha, max atom move = 1 1.20915e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0858 | 4.0858 | 4.0858 | 0.0 | 83.98 Neigh | 0.31755 | 0.31755 | 0.31755 | 0.0 | 6.53 Comm | 0.18432 | 0.18432 | 0.18432 | 0.0 | 3.79 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.021249 | 0.021249 | 0.021249 | 0.0 | 0.44 Other | | 0.2559 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264848 -221.6808 -221.6808 -79.051701 99.131849 -14.235434 -322.05152 -221.6808 0 1264900 -221.68345 -221.68345 1.8308809 3.8158523 -0.00047696965 1.6772673 -221.68345 0 1265000 -221.68354 -221.68354 -2.2503842 -2.131211 0.34841382 -4.9683556 -221.68354 0 1265100 -221.68355 -221.68355 -0.33294942 -0.65592623 0.16579875 -0.50872078 -221.68355 0 1265200 -221.68355 -221.68355 -0.28276686 -0.61692397 0.34239594 -0.57377255 -221.68355 0 1265300 -221.68355 -221.68355 -0.0083893197 -0.59396938 0.72938373 -0.1605823 -221.68355 0 1265400 -221.68355 -221.68355 0.044871378 0.17505004 -0.30633304 0.26589714 -221.68355 0 1265500 -221.68355 -221.68355 -0.12246006 -0.27413895 0.044337864 -0.13757908 -221.68355 0 1265600 -221.68355 -221.68355 -0.0013030341 -0.0021520093 -0.0029210806 0.0011639876 -221.68355 0 1265700 -221.68355 -221.68355 -0.0012379227 -0.0014525238 -0.0039990859 0.0017378417 -221.68355 0 1265800 -221.68355 -221.68355 -0.00053597246 -0.00071531438 -0.00041241009 -0.00048019292 -221.68355 0 1265875 -221.68355 -221.68355 6.1103347e-05 7.6103277e-05 0.00017847781 -7.1271051e-05 -221.68355 0 Loop time of 11.1234 on 1 procs for 1027 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.680802372 -221.683548097 -221.683548097 Force two-norm initial, final = 0.762325 4.58935e-07 Force max component initial, final = 0.711996 3.94507e-07 Final line search alpha, max atom move = 1 3.94507e-07 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9293 | 9.9293 | 9.9293 | 0.0 | 89.26 Neigh | 0.34127 | 0.34127 | 0.34127 | 0.0 | 3.07 Comm | 0.21125 | 0.21125 | 0.21125 | 0.0 | 1.90 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.022555 | 0.022555 | 0.022555 | 0.0 | 0.20 Other | | 0.6186 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1265875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265875 -221.76745 -221.76745 -89.211132 111.72823 -14.178544 -365.18308 -221.76745 0 1265900 -221.77072 -221.77072 -22.260432 -57.377579 2.3698275 -11.773543 -221.77072 0 1266000 -221.77105 -221.77105 2.722862 -1.9387958 16.044333 -5.9369509 -221.77105 0 1266100 -221.77107 -221.77107 1.113749 1.7272254 0.026755112 1.5872665 -221.77107 0 1266200 -221.77107 -221.77107 -0.21896904 -0.46728066 0.32957116 -0.51919762 -221.77107 0 1266300 -221.77107 -221.77107 -0.20140422 -0.16783164 -0.2904196 -0.14596142 -221.77107 0 1266400 -221.77107 -221.77107 -0.0018731693 -0.0063587131 -0.0025148854 0.0032540908 -221.77107 0 1266500 -221.77107 -221.77107 0.001535263 0.0018220146 0.00099811359 0.0017856607 -221.77107 0 1266600 -221.77107 -221.77107 2.0386713e-06 2.9958818e-06 1.0361407e-07 3.0165181e-06 -221.77107 0 1266657 -221.77107 -221.77107 -3.5851417e-09 3.2363973e-08 1.8335137e-08 -6.1454535e-08 -221.77107 0 Loop time of 8.81284 on 1 procs for 782 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 = -221.767452906 -221.771071479 -221.771071479 Force two-norm initial, final = 0.864001 1.59365e-10 Force max component initial, final = 0.807144 1.35842e-10 Final line search alpha, max atom move = 1 1.35842e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2311 | 7.2311 | 7.2311 | 0.0 | 82.05 Neigh | 0.52014 | 0.52014 | 0.52014 | 0.0 | 5.90 Comm | 0.34436 | 0.34436 | 0.34436 | 0.0 | 3.91 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.021941 | 0.021941 | 0.021941 | 0.0 | 0.25 Other | | 0.695 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1266657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266657 -221.86238 -221.86238 -95.969358 118.49569 -12.452578 -393.95118 -221.86238 0 1266700 -221.86651 -221.86651 -2.5243936 -13.013259 0.44234882 4.9977291 -221.86651 0 1266800 -221.8667 -221.8667 0.72344069 -1.791703 2.3501782 1.6118468 -221.8667 0 1266900 -221.8667 -221.8667 0.77186876 1.1855611 0.87725035 0.25279485 -221.8667 0 1267000 -221.8667 -221.8667 0.10045276 0.56276145 -0.69599315 0.43458999 -221.8667 0 1267100 -221.8667 -221.8667 0.0067819467 0.021540313 0.022609484 -0.023803958 -221.8667 0 1267200 -221.8667 -221.8667 -0.00069961057 0.0038256211 -0.0098409363 0.0039164834 -221.8667 0 1267300 -221.8667 -221.8667 -0.0017183183 -0.0032730298 -0.00081884918 -0.0010630758 -221.8667 0 1267391 -221.8667 -221.8667 -2.1708163e-05 -2.5041271e-05 -1.6928219e-05 -2.3155e-05 -221.8667 0 Loop time of 8.18006 on 1 procs for 734 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.862383815 -221.866703606 -221.866703606 Force two-norm initial, final = 0.930785 1.94803e-07 Force max component initial, final = 0.870478 5.53035e-08 Final line search alpha, max atom move = 1 5.53035e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0226 | 7.0226 | 7.0226 | 0.0 | 85.85 Neigh | 0.49451 | 0.49451 | 0.49451 | 0.0 | 6.05 Comm | 0.21616 | 0.21616 | 0.21616 | 0.0 | 2.64 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0016124 | 0.0016124 | 0.0016124 | 0.0 | 0.02 Other | | 0.445 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1267391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267391 -221.96162 -221.96162 -91.73302 132.51402 -6.2602257 -401.45286 -221.96162 0 1267400 -221.96483 -221.96483 -53.281193 -219.57292 81.964616 -22.235279 -221.96483 0 1267500 -221.9662 -221.9662 4.3459943 8.8514642 3.1327796 1.0537393 -221.9662 0 1267600 -221.96623 -221.96623 -0.5648116 -0.34832368 -0.95005198 -0.39605913 -221.96623 0 1267700 -221.96623 -221.96623 -0.38092653 -0.95633172 0.37481455 -0.56126241 -221.96623 0 1267800 -221.96623 -221.96623 -0.052964379 -0.018653241 -0.091370094 -0.048869802 -221.96623 0 1267900 -221.96623 -221.96623 -0.011554443 -0.1433174 0.062803594 0.045850473 -221.96623 0 1268000 -221.96623 -221.96623 -0.0020448972 -0.0094643315 0.0021664673 0.0011631727 -221.96623 0 1268100 -221.96623 -221.96623 0.0032725274 -0.047633019 -0.073546185 0.13099679 -221.96623 0 1268200 -221.96623 -221.96623 -2.3689898e-05 0.00017702058 -0.00010025327 -0.000147837 -221.96623 0 1268300 -221.96623 -221.96623 -1.0093893e-07 1.4243943e-06 1.6087841e-07 -1.8880895e-06 -221.96623 0 1268400 -221.96623 -221.96623 -5.9749733e-09 -2.1351123e-09 -7.5815686e-09 -8.208239e-09 -221.96623 0 1268462 -221.96623 -221.96623 -3.6548776e-09 2.8101063e-09 -2.4828836e-08 1.1054097e-08 -221.96623 0 Loop time of 11.5231 on 1 procs for 1071 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 = -221.961622014 -221.966233214 -221.966233214 Force two-norm initial, final = 0.956062 6.0693e-11 Force max component initial, final = 0.886785 5.48344e-11 Final line search alpha, max atom move = 1 5.48344e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8534 | 9.8534 | 9.8534 | 0.0 | 85.51 Neigh | 0.56812 | 0.56812 | 0.56812 | 0.0 | 4.93 Comm | 0.3047 | 0.3047 | 0.3047 | 0.0 | 2.64 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.00 Modify | 0.055646 | 0.055646 | 0.055646 | 0.0 | 0.48 Other | | 0.7408 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268462 -222.05982 -222.05982 -89.332426 121.00032 -0.076746604 -388.92085 -222.05982 0 1268500 -222.06397 -222.06397 -38.571921 -84.083568 -24.083016 -7.5491777 -222.06397 0 1268600 -222.06425 -222.06425 -3.6342644 -5.5494351 -0.63267463 -4.7206835 -222.06425 0 1268700 -222.06426 -222.06426 0.23445613 0.48415855 0.16727502 0.051934818 -222.06426 0 1268800 -222.06426 -222.06426 0.19315218 0.20346656 0.55575195 -0.17976198 -222.06426 0 1268900 -222.06426 -222.06426 -0.027702186 -0.019489182 -0.040754494 -0.022862882 -222.06426 0 1268972 -222.06426 -222.06426 -0.0037491306 -0.00070067628 -0.032435374 0.021888658 -222.06426 0 Loop time of 5.59448 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.05982367 -222.064262977 -222.064262977 Force two-norm initial, final = 0.921546 9.69858e-05 Force max component initial, final = 0.858856 7.16133e-05 Final line search alpha, max atom move = 1 7.16133e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6582 | 4.6582 | 4.6582 | 0.0 | 83.26 Neigh | 0.49433 | 0.49433 | 0.49433 | 0.0 | 8.84 Comm | 0.15693 | 0.15693 | 0.15693 | 0.0 | 2.81 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.02 Other | | 0.2837 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 135 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 : 1268972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268972 -222.14912 -222.14912 -86.123687 86.350715 7.1600938 -351.88187 -222.14912 0 1269000 -222.15257 -222.15257 -1.3239328 -9.3866131 -6.3798694 11.794684 -222.15257 0 1269100 -222.15281 -222.15281 -9.4951191 -12.519067 -5.6654273 -10.300863 -222.15281 0 1269200 -222.15284 -222.15284 -0.017736224 -0.058738601 -0.17877765 0.18430758 -222.15284 0 1269300 -222.15284 -222.15284 -0.09851976 -0.034825559 -0.15436221 -0.10637152 -222.15284 0 1269400 -222.15284 -222.15284 0.00080312818 0.0014509951 -0.00046416421 0.0014225537 -222.15284 0 1269500 -222.15284 -222.15284 0.00010587875 -0.0003756778 0.00017397605 0.000519338 -222.15284 0 1269600 -222.15284 -222.15284 7.7607476e-05 2.1704577e-05 0.00016044881 5.0669041e-05 -222.15284 0 1269700 -222.15284 -222.15284 2.5576465e-08 9.8957531e-07 1.2002658e-06 -2.1131117e-06 -222.15284 0 1269800 -222.15284 -222.15284 9.8828665e-10 1.170673e-09 5.0604157e-10 1.2881454e-09 -222.15284 0 1269851 -222.15284 -222.15284 -3.4354724e-10 -4.557036e-10 5.9340723e-10 -1.1683453e-09 -222.15284 0 Loop time of 9.46847 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.149121965 -222.152838587 -222.152838587 Force two-norm initial, final = 0.820934 3.58381e-12 Force max component initial, final = 0.776853 2.57976e-12 Final line search alpha, max atom move = 1 2.57976e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8349 | 7.8349 | 7.8349 | 0.0 | 82.75 Neigh | 0.75437 | 0.75437 | 0.75437 | 0.0 | 7.97 Comm | 0.259 | 0.259 | 0.259 | 0.0 | 2.74 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0018425 | 0.0018425 | 0.0018425 | 0.0 | 0.02 Other | | 0.6181 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 192 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 : 1269851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269851 -222.22194 -222.22194 -83.067855 37.180214 19.279954 -305.66373 -222.22194 0 1269900 -222.22446 -222.22446 12.966049 -3.9608711 8.0323525 34.826664 -222.22446 0 1270000 -222.22459 -222.22459 0.70615134 -2.8013974 5.5289069 -0.60905548 -222.22459 0 1270100 -222.22461 -222.22461 -0.034514734 -0.051145019 -0.0336901 -0.018709082 -222.22461 0 1270200 -222.22461 -222.22461 -0.020555278 0.0082706637 -0.043309797 -0.026626701 -222.22461 0 1270300 -222.22461 -222.22461 -0.00019396692 0.0022686923 -0.0012027117 -0.0016478814 -222.22461 0 1270400 -222.22461 -222.22461 -0.00015235899 -0.00015574477 -0.00040355654 0.00010222433 -222.22461 0 1270433 -222.22461 -222.22461 1.1229016e-05 1.0146155e-05 1.1857794e-05 1.16831e-05 -222.22461 0 Loop time of 6.40812 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 = -222.221943652 -222.224605714 -222.224605714 Force two-norm initial, final = 0.698047 5.91017e-08 Force max component initial, final = 0.674649 2.61663e-08 Final line search alpha, max atom move = 1 2.61663e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0322 | 5.0322 | 5.0322 | 0.0 | 78.53 Neigh | 0.62776 | 0.62776 | 0.62776 | 0.0 | 9.80 Comm | 0.18921 | 0.18921 | 0.18921 | 0.0 | 2.95 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.021595 | 0.021595 | 0.021595 | 0.0 | 0.34 Other | | 0.5371 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 154 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 : 1270433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270433 -222.27174 -222.27174 -60.677527 -1.8578616 34.310183 -214.4849 -222.27174 0 1270500 -222.27304 -222.27304 1.6134409 6.4945147 6.7201879 -8.3743799 -222.27304 0 1270600 -222.27307 -222.27307 -3.142036 -5.4103678 -0.28681134 -3.728929 -222.27307 0 1270700 -222.27307 -222.27307 0.052940342 0.17393479 -0.056567759 0.041453991 -222.27307 0 1270800 -222.27307 -222.27307 -0.023607444 0.11420187 -0.31876384 0.13373963 -222.27307 0 1270900 -222.27307 -222.27307 -0.073660055 -0.25692296 -0.10349625 0.13943905 -222.27307 0 1271000 -222.27307 -222.27307 0.041748988 -0.015596113 0.087729175 0.053113903 -222.27307 0 1271100 -222.27307 -222.27307 0.0010281648 0.012844144 -0.007744724 -0.0020149259 -222.27307 0 1271115 -222.27307 -222.27307 0.0097213631 0.0037359487 0.026475693 -0.0010475522 -222.27307 0 Loop time of 7.1172 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.271739921 -222.273072266 -222.273072266 Force two-norm initial, final = 0.491211 6.87666e-05 Force max component initial, final = 0.473296 5.841e-05 Final line search alpha, max atom move = 1 5.841e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0844 | 6.0844 | 6.0844 | 0.0 | 85.49 Neigh | 0.30802 | 0.30802 | 0.30802 | 0.0 | 4.33 Comm | 0.26673 | 0.26673 | 0.26673 | 0.0 | 3.75 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0015469 | 0.0015469 | 0.0015469 | 0.0 | 0.02 Other | | 0.4563 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271115 -222.29439 -222.29439 -14.675958 -13.313114 51.388107 -82.102869 -222.29439 0 1271200 -222.29463 -222.29463 0.96657707 5.782497 -1.7214172 -1.1613486 -222.29463 0 1271300 -222.29463 -222.29463 0.77042769 1.0736489 -0.23047127 1.4681054 -222.29463 0 1271400 -222.29463 -222.29463 0.44143882 0.51664302 0.98325108 -0.17557764 -222.29463 0 1271500 -222.29463 -222.29463 0.060059433 0.024802363 -0.12665491 0.28203085 -222.29463 0 1271577 -222.29463 -222.29463 0.0028724585 0.0023195347 -0.0085671967 0.014865037 -222.29463 0 Loop time of 4.84554 on 1 procs for 462 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.294387746 -222.294634725 -222.294634725 Force two-norm initial, final = 0.220971 3.92584e-05 Force max component initial, final = 0.181142 3.27983e-05 Final line search alpha, max atom move = 1 3.27983e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1774 | 4.1774 | 4.1774 | 0.0 | 86.21 Neigh | 0.20989 | 0.20989 | 0.20989 | 0.0 | 4.33 Comm | 0.06161 | 0.06161 | 0.06161 | 0.0 | 1.27 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.02 Other | | 0.3955 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 54 Dangerous builds = 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 : 1271577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271577 -222.28679 -222.28679 -13.298377 -98.164706 49.915812 8.3537627 -222.28679 0 1271600 -222.28683 -222.28683 -2.3704935 -3.6328611 -2.2053718 -1.2732477 -222.28683 0 1271700 -222.28684 -222.28684 0.16487391 0.24047922 -0.22286264 0.47700516 -222.28684 0 1271800 -222.28684 -222.28684 0.085257184 0.29361956 0.064015782 -0.10186379 -222.28684 0 1271900 -222.28684 -222.28684 -0.0035821105 -0.027355461 -0.073228796 0.089837925 -222.28684 0 1272000 -222.28684 -222.28684 -0.08009323 -0.05026602 -0.097746093 -0.092267576 -222.28684 0 1272100 -222.28684 -222.28684 -0.033582412 -0.05070622 -0.061758064 0.011717048 -222.28684 0 1272200 -222.28684 -222.28684 -0.041758168 -0.057489556 -0.071762129 0.0039771822 -222.28684 0 1272300 -222.28684 -222.28684 0.0089753489 0.014963958 0.01867428 -0.0067121909 -222.28684 0 1272400 -222.28684 -222.28684 0.0090133732 0.012357988 0.0081244972 0.0065576342 -222.28684 0 1272500 -222.28684 -222.28684 0.00015341345 -0.00016186176 0.00045191807 0.00017018405 -222.28684 0 1272600 -222.28684 -222.28684 1.9955574e-08 2.8902363e-08 1.0325192e-08 2.0639167e-08 -222.28684 0 1272700 -222.28684 -222.28684 8.6535164e-09 2.9870577e-08 6.2028016e-08 -6.5938043e-08 -222.28684 0 1272800 -222.28684 -222.28684 8.5482101e-10 1.3848122e-09 -2.1513622e-10 1.3947871e-09 -222.28684 0 1272832 -222.28684 -222.28684 3.1296636e-10 -1.7745585e-10 1.7497166e-10 9.4138327e-10 -222.28684 0 Loop time of 12.4796 on 1 procs for 1255 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.286789703 -222.286835565 -222.286835565 Force two-norm initial, final = 0.244326 3.20673e-12 Force max component initial, final = 0.21657 2.07677e-12 Final line search alpha, max atom move = 1 2.07677e-12 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.039 | 11.039 | 11.039 | 0.0 | 88.46 Neigh | 0.049819 | 0.049819 | 0.049819 | 0.0 | 0.40 Comm | 0.28085 | 0.28085 | 0.28085 | 0.0 | 2.25 Output | 0.020841 | 0.020841 | 0.020841 | 0.0 | 0.17 Modify | 0.0026188 | 0.0026188 | 0.0026188 | 0.0 | 0.02 Other | | 1.086 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1272832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272832 -222.25347 -222.25347 11.565913 -155.29187 76.499816 113.48979 -222.25347 0 1272900 -222.25401 -222.25401 3.9586096 10.003747 4.1949199 -2.3228379 -222.25401 0 1273000 -222.25402 -222.25402 0.12795471 0.074660095 0.32043292 -0.011228873 -222.25402 0 1273100 -222.25402 -222.25402 0.75589442 1.1888984 0.66404357 0.41474129 -222.25402 0 1273200 -222.25402 -222.25402 0.0059284553 0.10298294 -0.077264855 -0.00793272 -222.25402 0 1273300 -222.25402 -222.25402 -7.5035393e-06 4.8728969e-06 -1.6769821e-05 -1.0613694e-05 -222.25402 0 1273351 -222.25402 -222.25402 -1.7241177e-06 -0.00021188524 0.00023901583 -3.2302946e-05 -222.25402 0 Loop time of 5.33978 on 1 procs for 519 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.253473498 -222.254023832 -222.254023832 Force two-norm initial, final = 0.462145 7.11066e-07 Force max component initial, final = 0.342593 5.27227e-07 Final line search alpha, max atom move = 1 5.27227e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6557 | 4.6557 | 4.6557 | 0.0 | 87.19 Neigh | 0.13148 | 0.13148 | 0.13148 | 0.0 | 2.46 Comm | 0.1568 | 0.1568 | 0.1568 | 0.0 | 2.94 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.02 Other | | 0.3945 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1273351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273351 -222.20099 -222.20099 65.251319 -134.04376 90.264063 239.53366 -222.20099 0 1273400 -222.20251 -222.20251 -34.992564 -10.234172 -54.415765 -40.327754 -222.20251 0 1273500 -222.20258 -222.20258 0.49427146 0.56752981 0.47110114 0.44418343 -222.20258 0 1273600 -222.20259 -222.20259 0.0052912412 0.020649239 0.10609458 -0.11087009 -222.20259 0 1273700 -222.20259 -222.20259 0.011888819 -0.017311626 0.11076212 -0.057784034 -222.20259 0 1273800 -222.20259 -222.20259 1.9677521e-05 5.7123009e-05 5.6387036e-05 -5.4477482e-05 -222.20259 0 Loop time of 4.80655 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 = -222.200994302 -222.202586168 -222.202586168 Force two-norm initial, final = 0.648763 1.12849e-06 Force max component initial, final = 0.528458 2.48055e-07 Final line search alpha, max atom move = 1 2.48055e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9635 | 3.9635 | 3.9635 | 0.0 | 82.46 Neigh | 0.3282 | 0.3282 | 0.3282 | 0.0 | 6.83 Comm | 0.062402 | 0.062402 | 0.062402 | 0.0 | 1.30 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.02 Other | | 0.4514 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 1273800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273800 -222.13627 -222.13627 79.085356 -147.52012 91.024685 293.7515 -222.13627 0 1273900 -222.13859 -222.13859 -0.57864361 -0.43511677 -1.0931563 -0.2076578 -222.13859 0 1274000 -222.13859 -222.13859 -1.9913335 -1.9488028 -2.2530188 -1.7721788 -222.13859 0 1274100 -222.13859 -222.13859 0.21771492 0.71629038 0.39056924 -0.45371486 -222.13859 0 1274200 -222.13859 -222.13859 0.0020694995 -0.011581806 0.082760576 -0.064970271 -222.13859 0 1274241 -222.13859 -222.13859 0.0024485628 0.0067884558 -0.0046318067 0.0051890392 -222.13859 0 Loop time of 4.6159 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 = -222.136272174 -222.138590051 -222.138590051 Force two-norm initial, final = 0.767042 2.26418e-05 Force max component initial, final = 0.648181 1.49863e-05 Final line search alpha, max atom move = 1 1.49863e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8987 | 3.8987 | 3.8987 | 0.0 | 84.46 Neigh | 0.34451 | 0.34451 | 0.34451 | 0.0 | 7.46 Comm | 0.11761 | 0.11761 | 0.11761 | 0.0 | 2.55 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.02 Other | | 0.2541 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 60 Dangerous builds = 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 : 1274241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274241 -222.06646 -222.06646 72.079101 -158.38078 76.923049 297.69503 -222.06646 0 1274300 -222.06888 -222.06888 -0.9859505 -1.5265455 -1.205254 -0.22605192 -222.06888 0 1274400 -222.06893 -222.06893 -1.318794 0.1707422 -4.0231929 -0.10393119 -222.06893 0 1274500 -222.06894 -222.06894 0.55317131 0.68888217 0.86456302 0.10606873 -222.06894 0 1274600 -222.06894 -222.06894 0.42690751 0.40011874 0.44264645 0.43795735 -222.06894 0 1274700 -222.06894 -222.06894 -0.072134284 -0.085538316 -0.096608313 -0.034256223 -222.06894 0 1274800 -222.06894 -222.06894 0.0023718772 0.0018131145 -0.0041969787 0.0094994958 -222.06894 0 1274900 -222.06894 -222.06894 0.0056786478 0.0066880834 0.015381759 -0.0050338993 -222.06894 0 1275000 -222.06894 -222.06894 3.1544632e-06 1.696777e-06 -6.1697042e-06 1.3936317e-05 -222.06894 0 1275100 -222.06894 -222.06894 1.5601057e-08 6.687604e-08 -2.2458165e-08 2.3852965e-09 -222.06894 0 1275118 -222.06894 -222.06894 5.8848729e-08 -8.2530526e-09 1.4219004e-07 4.26092e-08 -222.06894 0 Loop time of 9.01945 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.066461705 -222.068939284 -222.068939284 Force two-norm initial, final = 0.77931 3.2991e-10 Force max component initial, final = 0.657018 3.13833e-10 Final line search alpha, max atom move = 1 3.13833e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7644 | 7.7644 | 7.7644 | 0.0 | 86.09 Neigh | 0.36516 | 0.36516 | 0.36516 | 0.0 | 4.05 Comm | 0.11949 | 0.11949 | 0.11949 | 0.0 | 1.32 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 0.02 Other | | 0.7683 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 1275118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275118 -221.99764 -221.99764 72.185583 -149.19711 70.128018 295.62584 -221.99764 0 1275200 -222 -222 3.286811 4.1381787 3.6576496 2.0646047 -222 0 1275300 -222.00002 -222.00002 0.27289232 0.69975726 0.038270486 0.080649221 -222.00002 0 1275400 -222.00003 -222.00003 0.1961247 0.012219544 0.2834934 0.29266117 -222.00003 0 1275500 -222.00003 -222.00003 -0.0075157384 -0.026619844 0.03004372 -0.025971091 -222.00003 0 1275600 -222.00003 -222.00003 -0.0040957288 -0.018936107 0.018742516 -0.012093595 -222.00003 0 1275700 -222.00003 -222.00003 -4.8965728e-05 -0.00016563572 -4.8175661e-05 6.6914199e-05 -222.00003 0 1275800 -222.00003 -222.00003 -4.725311e-05 -5.5006454e-05 -0.0001200594 3.3306527e-05 -222.00003 0 1275900 -222.00003 -222.00003 4.9011034e-08 1.9887515e-07 5.4157018e-08 -1.0599906e-07 -222.00003 0 1276000 -222.00003 -222.00003 -3.7656265e-09 -2.4497846e-09 -6.6223458e-09 -2.2247491e-09 -222.00003 0 1276053 -222.00003 -222.00003 -2.0267086e-10 1.4796209e-10 -4.1760028e-10 -3.383744e-10 -222.00003 0 Loop time of 9.58187 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.997638828 -222.000025068 -222.000025068 Force two-norm initial, final = 0.763003 2.01953e-12 Force max component initial, final = 0.652578 9.21902e-13 Final line search alpha, max atom move = 1 9.21902e-13 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3431 | 8.3431 | 8.3431 | 0.0 | 87.07 Neigh | 0.29171 | 0.29171 | 0.29171 | 0.0 | 3.04 Comm | 0.19862 | 0.19862 | 0.19862 | 0.0 | 2.07 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.042648 | 0.042648 | 0.042648 | 0.0 | 0.45 Other | | 0.7054 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 86 Dangerous builds = 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 : 1276053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276053 -221.93501 -221.93501 66.625894 -131.67755 60.600897 270.95433 -221.93501 0 1276100 -221.93686 -221.93686 21.725434 25.049319 32.977942 7.1490404 -221.93686 0 1276200 -221.93698 -221.93698 -1.1394785 -0.84319054 -1.7518674 -0.82337743 -221.93698 0 1276300 -221.93698 -221.93698 -0.49572951 -1.5496143 0.5702523 -0.50782652 -221.93698 0 1276400 -221.93698 -221.93698 -0.22272595 -0.12711988 -0.46363098 -0.077426976 -221.93698 0 1276470 -221.93698 -221.93698 -5.2406604e-05 -0.00089257761 -0.0004215264 0.0011568842 -221.93698 0 Loop time of 4.4326 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.935010481 -221.936982367 -221.936982367 Force two-norm initial, final = 0.692868 5.41095e-06 Force max component initial, final = 0.598237 2.55404e-06 Final line search alpha, max atom move = 1 2.55404e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6465 | 3.6465 | 3.6465 | 0.0 | 82.27 Neigh | 0.33938 | 0.33938 | 0.33938 | 0.0 | 7.66 Comm | 0.17824 | 0.17824 | 0.17824 | 0.0 | 4.02 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.02 Other | | 0.2675 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1276470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276470 -221.88217 -221.88217 56.816701 -108.11342 49.314458 229.24907 -221.88217 0 1276500 -221.88348 -221.88348 -3.4644137 -4.228411 -13.474029 7.3091989 -221.88348 0 1276600 -221.88357 -221.88357 0.25737119 0.95868163 1.2678657 -1.4544338 -221.88357 0 1276700 -221.88357 -221.88357 0.019095053 -0.48848738 -0.54224494 1.0880175 -221.88357 0 1276800 -221.88357 -221.88357 0.041248727 0.16662869 -0.13483102 0.091948509 -221.88357 0 1276900 -221.88357 -221.88357 -3.9357106e-06 -0.0002258605 -3.8565834e-05 0.00025261921 -221.88357 0 1277000 -221.88357 -221.88357 8.1255438e-06 3.7941966e-06 2.3559844e-06 1.8226451e-05 -221.88357 0 1277079 -221.88357 -221.88357 -6.6075167e-08 -1.4480941e-07 -5.2729665e-08 -6.8642279e-10 -221.88357 0 Loop time of 6.25206 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.8821714 -221.883569008 -221.883569008 Force two-norm initial, final = 0.582328 3.56395e-10 Force max component initial, final = 0.506251 3.19882e-10 Final line search alpha, max atom move = 1 3.19882e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5181 | 5.5181 | 5.5181 | 0.0 | 88.26 Neigh | 0.2122 | 0.2122 | 0.2122 | 0.0 | 3.39 Comm | 0.11976 | 0.11976 | 0.11976 | 0.0 | 1.92 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.021606 | 0.021606 | 0.021606 | 0.0 | 0.35 Other | | 0.3802 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 58 Dangerous builds = 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 : 1277079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277079 -221.84155 -221.84155 44.052055 -80.49342 37.015162 175.63442 -221.84155 0 1277100 -221.84228 -221.84228 -1.2948145 0.30073153 -2.5278711 -1.657304 -221.84228 0 1277200 -221.84236 -221.84236 1.6184559 4.1026344 5.320538 -4.5678046 -221.84236 0 1277300 -221.84237 -221.84237 0.51069908 1.4752045 0.35428129 -0.29738859 -221.84237 0 1277400 -221.84237 -221.84237 0.16214659 0.34829823 0.066765768 0.071375782 -221.84237 0 1277500 -221.84237 -221.84237 0.0049623675 0.022000707 -0.052054631 0.044941026 -221.84237 0 1277600 -221.84237 -221.84237 -0.00024255368 -6.4926019e-05 -0.00050410561 -0.0001586294 -221.84237 0 1277700 -221.84237 -221.84237 -3.6600068e-07 4.2443462e-06 -3.5847115e-06 -1.7576367e-06 -221.84237 0 1277800 -221.84237 -221.84237 -2.4692185e-08 -3.7173334e-08 -1.2565461e-08 -2.433776e-08 -221.84237 0 1277900 -221.84237 -221.84237 -5.8663928e-09 -2.9246384e-09 -7.8568757e-09 -6.8176643e-09 -221.84237 0 1277934 -221.84237 -221.84237 -2.7564706e-09 -6.2586684e-09 -3.9915675e-09 1.9808242e-09 -221.84237 0 Loop time of 8.91476 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.841552855 -221.84237083 -221.84237083 Force two-norm initial, final = 0.443716 1.77518e-11 Force max component initial, final = 0.387917 1.38265e-11 Final line search alpha, max atom move = 1 1.38265e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5682 | 7.5682 | 7.5682 | 0.0 | 84.89 Neigh | 0.55708 | 0.55708 | 0.55708 | 0.0 | 6.25 Comm | 0.24177 | 0.24177 | 0.24177 | 0.0 | 2.71 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.022037 | 0.022037 | 0.022037 | 0.0 | 0.25 Other | | 0.5254 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1277934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277934 -221.81517 -221.81517 42.520984 -36.1461 28.829177 134.87987 -221.81517 0 1278000 -221.81557 -221.81557 -0.054918669 1.9314449 -2.3020342 0.20583329 -221.81557 0 1278100 -221.81559 -221.81559 0.62474534 1.6688612 -0.78232788 0.98770275 -221.81559 0 1278200 -221.81559 -221.81559 -0.46765202 -0.047335569 -1.5137016 0.15808109 -221.81559 0 1278300 -221.81559 -221.81559 0.011088702 0.010834714 -0.0029296024 0.025360994 -221.81559 0 1278400 -221.81559 -221.81559 -0.0015333076 0.0004250277 -0.00069209371 -0.0043328568 -221.81559 0 1278500 -221.81559 -221.81559 -3.6930619e-05 -3.5231796e-05 -7.5894895e-05 3.3483363e-07 -221.81559 0 1278600 -221.81559 -221.81559 -7.3469367e-06 -2.2511881e-05 -5.12342e-06 5.5944913e-06 -221.81559 0 1278700 -221.81559 -221.81559 6.8529972e-08 3.3121297e-07 1.5232252e-07 -2.7794557e-07 -221.81559 0 1278800 -221.81559 -221.81559 -3.6475888e-09 -2.4073281e-09 -2.1095032e-09 -6.4259351e-09 -221.81559 0 1278851 -221.81559 -221.81559 -1.5050785e-10 3.6530295e-10 -5.7406671e-10 -2.427598e-10 -221.81559 0 Loop time of 9.35119 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.815174471 -221.815588455 -221.815588455 Force two-norm initial, final = 0.320835 2.91589e-12 Force max component initial, final = 0.297943 1.26819e-12 Final line search alpha, max atom move = 1 1.26819e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1377 | 8.1377 | 8.1377 | 0.0 | 87.02 Neigh | 0.23666 | 0.23666 | 0.23666 | 0.0 | 2.53 Comm | 0.25832 | 0.25832 | 0.25832 | 0.0 | 2.76 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.022193 | 0.022193 | 0.022193 | 0.0 | 0.24 Other | | 0.696 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278851 -221.80426 -221.80426 19.003983 -16.957705 8.9625707 65.007082 -221.80426 0 1278900 -221.80437 -221.80437 -2.5342201 -2.2180779 -8.2656176 2.8810352 -221.80437 0 1279000 -221.80438 -221.80438 -0.33712858 0.057601675 0.43567195 -1.5046594 -221.80438 0 1279100 -221.80438 -221.80438 -0.74971616 -0.62360891 -1.0160808 -0.6094588 -221.80438 0 1279200 -221.80438 -221.80438 0.023906934 0.079430869 0.14905782 -0.15676789 -221.80438 0 1279300 -221.80438 -221.80438 0.00062338504 0.00072229607 0.00064015928 0.00050769978 -221.80438 0 1279400 -221.80438 -221.80438 3.6144853e-06 5.4359077e-06 3.0673138e-06 2.3402344e-06 -221.80438 0 1279494 -221.80438 -221.80438 5.0952016e-10 -6.6001817e-09 -6.588416e-10 8.7875838e-09 -221.80438 0 Loop time of 6.46705 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.804264067 -221.804378755 -221.804378755 Force two-norm initial, final = 0.152574 9.29275e-11 Force max component initial, final = 0.143614 2.33055e-11 Final line search alpha, max atom move = 1 2.33055e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7551 | 5.7551 | 5.7551 | 0.0 | 88.99 Neigh | 0.17832 | 0.17832 | 0.17832 | 0.0 | 2.76 Comm | 0.14403 | 0.14403 | 0.14403 | 0.0 | 2.23 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.02 Other | | 0.3881 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1279494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279494 -221.80997 -221.80997 0.88137413 19.476326 1.7535921 -18.585796 -221.80997 0 1279500 -221.80998 -221.80998 -0.37995537 -0.61149773 -1.4457903 0.91742195 -221.80998 0 1279600 -221.80999 -221.80999 -0.055002168 0.64431786 1.2319029 -2.0412273 -221.80999 0 1279700 -221.80999 -221.80999 0.39205717 -0.10021713 0.10359806 1.1727906 -221.80999 0 1279800 -221.80999 -221.80999 0.017213153 0.20938003 0.19794525 -0.35568582 -221.80999 0 1279900 -221.80999 -221.80999 0.007688091 0.022738983 -0.020231107 0.020556398 -221.80999 0 1280000 -221.80999 -221.80999 4.6883227e-05 -0.00069356428 0.00063876468 0.00019544929 -221.80999 0 1280100 -221.80999 -221.80999 3.1597695e-07 1.0561503e-06 7.3287336e-07 -8.4109284e-07 -221.80999 0 1280200 -221.80999 -221.80999 -1.0549367e-08 -5.9798506e-09 -1.5781682e-08 -9.8865691e-09 -221.80999 0 1280300 -221.80999 -221.80999 -2.1747053e-08 -3.3390222e-08 -1.1918822e-08 -1.9932113e-08 -221.80999 0 1280400 -221.80999 -221.80999 1.53003e-09 3.1187439e-10 4.2589027e-09 1.9312975e-11 -221.80999 0 1280500 -221.80999 -221.80999 -6.3686288e-10 4.2583039e-09 -1.3363577e-09 -4.8325349e-09 -221.80999 0 1280517 -221.80999 -221.80999 3.4977922e-09 2.0223283e-09 5.3725194e-09 3.0985287e-09 -221.80999 0 Loop time of 10.0349 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.80997265 -221.809988151 -221.809988151 Force two-norm initial, final = 0.0607917 1.55623e-11 Force max component initial, final = 0.0430297 1.18697e-11 Final line search alpha, max atom move = 1 1.18697e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9656 | 8.9656 | 8.9656 | 0.0 | 89.34 Neigh | 0.085136 | 0.085136 | 0.085136 | 0.0 | 0.85 Comm | 0.15676 | 0.15676 | 0.15676 | 0.0 | 1.56 Output | 0.020707 | 0.020707 | 0.020707 | 0.0 | 0.21 Modify | 0.022361 | 0.022361 | 0.022361 | 0.0 | 0.22 Other | | 0.7844 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280517 -221.83073 -221.83073 -21.917784 37.890596 -17.868886 -85.775063 -221.83073 0 1280600 -221.83093 -221.83093 -0.082047348 0.057107739 -0.33522174 0.031971954 -221.83093 0 1280700 -221.83094 -221.83094 -1.4923017 -1.6942597 -0.93500881 -1.8476366 -221.83094 0 1280800 -221.83094 -221.83094 0.0018264848 0.0090423525 0.0023888959 -0.0059517939 -221.83094 0 1280807 -221.83094 -221.83094 -7.8798891e-05 0.00012346223 -0.00064853461 0.0002886757 -221.83094 0 Loop time of 2.99048 on 1 procs for 290 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.830730501 -221.830935778 -221.830935778 Force two-norm initial, final = 0.215472 4.44078e-06 Force max component initial, final = 0.189505 1.43277e-06 Final line search alpha, max atom move = 1 1.43277e-06 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5921 | 2.5921 | 2.5921 | 0.0 | 86.68 Neigh | 0.17405 | 0.17405 | 0.17405 | 0.0 | 5.82 Comm | 0.13099 | 0.13099 | 0.13099 | 0.0 | 4.38 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.02 Other | | 0.09271 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1280807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280807 -221.86544 -221.86544 -36.166958 66.978001 -29.937699 -145.54118 -221.86544 0 1280900 -221.86602 -221.86602 -0.094079392 0.11603618 0.43259008 -0.83086443 -221.86602 0 1281000 -221.86602 -221.86602 0.15650662 0.66101864 0.2651158 -0.45661459 -221.86602 0 1281100 -221.86602 -221.86602 0.00958123 -0.0032488657 0.002146389 0.029846167 -221.86602 0 1281200 -221.86602 -221.86602 0.0049812845 0.0094192553 0.012109446 -0.0065848481 -221.86602 0 1281254 -221.86602 -221.86602 0.00015265933 -0.00051088757 0.00067142053 0.00029744504 -221.86602 0 Loop time of 4.638 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.865437162 -221.866024511 -221.866024511 Force two-norm initial, final = 0.367692 2.22048e-06 Force max component initial, final = 0.321527 1.4832e-06 Final line search alpha, max atom move = 1 1.4832e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0369 | 4.0369 | 4.0369 | 0.0 | 87.04 Neigh | 0.25575 | 0.25575 | 0.25575 | 0.0 | 5.51 Comm | 0.072978 | 0.072978 | 0.072978 | 0.0 | 1.57 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.02 Other | | 0.2713 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 56 Dangerous builds = 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 : 1281254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281254 -221.9128 -221.9128 -48.686951 93.62407 -41.397505 -198.28742 -221.9128 0 1281300 -221.91384 -221.91384 0.61055386 6.1757227 -11.400122 7.0560611 -221.91384 0 1281400 -221.91391 -221.91391 0.18065707 -0.53128924 0.45727742 0.61598302 -221.91391 0 1281500 -221.91391 -221.91391 0.45239726 0.54775761 -0.25991841 1.0693526 -221.91391 0 1281600 -221.91391 -221.91391 0.085446746 0.1514283 -0.007680103 0.11259204 -221.91391 0 1281700 -221.91391 -221.91391 -2.9803495e-05 -0.00041603786 0.00038042249 -5.3795114e-05 -221.91391 0 1281800 -221.91391 -221.91391 8.7371262e-05 0.00014395639 3.2552403e-05 8.5604992e-05 -221.91391 0 1281900 -221.91391 -221.91391 8.1440803e-09 -6.8240468e-09 1.8315666e-08 1.2940622e-08 -221.91391 0 1282000 -221.91391 -221.91391 -3.2541383e-08 -2.3030108e-08 -5.4476564e-08 -2.0117478e-08 -221.91391 0 1282076 -221.91391 -221.91391 5.1688847e-09 8.0802873e-09 4.5507684e-09 2.8755983e-09 -221.91391 0 Loop time of 8.44468 on 1 procs for 822 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.912803381 -221.913908381 -221.913908381 Force two-norm initial, final = 0.503333 2.25243e-11 Force max component initial, final = 0.438005 1.78439e-11 Final line search alpha, max atom move = 1 1.78439e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5152 | 7.5152 | 7.5152 | 0.0 | 88.99 Neigh | 0.2089 | 0.2089 | 0.2089 | 0.0 | 2.47 Comm | 0.19014 | 0.19014 | 0.19014 | 0.0 | 2.25 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0016615 | 0.0016615 | 0.0016615 | 0.0 | 0.02 Other | | 0.5285 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282076 -221.9713 -221.9713 -45.651134 135.43351 -51.675166 -220.71174 -221.9713 0 1282100 -221.97279 -221.97279 3.4130941 1.4916399 2.6138238 6.1338185 -221.97279 0 1282200 -221.97295 -221.97295 -0.70304202 -0.78314934 -0.28533253 -1.0406442 -221.97295 0 1282300 -221.97295 -221.97295 -0.086056799 0.34882991 0.25982853 -0.86682883 -221.97295 0 1282400 -221.97295 -221.97295 -0.0031089448 -0.0023385734 -0.01652627 0.0095380089 -221.97295 0 1282500 -221.97295 -221.97295 -0.00061008301 -0.0027705492 0.0018117433 -0.0008714431 -221.97295 0 1282600 -221.97295 -221.97295 7.3041849e-06 5.4206373e-06 9.7536394e-06 6.7382779e-06 -221.97295 0 1282654 -221.97295 -221.97295 1.0494837e-08 -3.9536016e-08 -4.9318728e-08 1.2033925e-07 -221.97295 0 Loop time of 6.00814 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.971296139 -221.972953728 -221.972953728 Force two-norm initial, final = 0.59575 6.67099e-10 Force max component initial, final = 0.487467 2.65805e-10 Final line search alpha, max atom move = 1 2.65805e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1848 | 5.1848 | 5.1848 | 0.0 | 86.30 Neigh | 0.20335 | 0.20335 | 0.20335 | 0.0 | 3.38 Comm | 0.1969 | 0.1969 | 0.1969 | 0.0 | 3.28 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.02 Other | | 0.4218 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 76 Dangerous builds = 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 : 1282654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282654 -222.03854 -222.03854 -53.815391 152.72893 -61.766944 -252.40816 -222.03854 0 1282700 -222.04056 -222.04056 -8.1531212 11.846997 -11.549047 -24.757314 -222.04056 0 1282800 -222.04065 -222.04065 0.96337305 -2.1435741 3.8390624 1.1946308 -222.04065 0 1282900 -222.04066 -222.04066 1.4384995 -0.13696393 2.5121725 1.9402899 -222.04066 0 1283000 -222.04068 -222.04068 0.96591612 0.15483054 1.9604964 0.78242137 -222.04068 0 1283100 -222.04069 -222.04069 -0.10807251 -0.11626796 -0.46328834 0.25533877 -222.04069 0 1283200 -222.04069 -222.04069 0.15272447 0.20740954 0.014970788 0.23579308 -222.04069 0 1283300 -222.04069 -222.04069 -0.00064936402 0.0018948802 -0.01776868 0.013925707 -222.04069 0 1283400 -222.04069 -222.04069 -0.00054897419 -0.00043937178 -0.00066829077 -0.00053926003 -222.04069 0 1283500 -222.04069 -222.04069 -3.9143619e-07 -3.9578302e-07 -3.7008876e-07 -4.0843678e-07 -222.04069 0 1283600 -222.04069 -222.04069 1.0030719e-09 2.8507366e-10 2.7370238e-09 -1.2881575e-11 -222.04069 0 Loop time of 9.87966 on 1 procs for 946 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.038540764 -222.040686524 -222.040686524 Force two-norm initial, final = 0.679741 7.95128e-12 Force max component initial, final = 0.557373 6.04357e-12 Final line search alpha, max atom move = 1 6.04357e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4276 | 8.4276 | 8.4276 | 0.0 | 85.30 Neigh | 0.48749 | 0.48749 | 0.48749 | 0.0 | 4.93 Comm | 0.33177 | 0.33177 | 0.33177 | 0.0 | 3.36 Output | 0.021183 | 0.021183 | 0.021183 | 0.0 | 0.21 Modify | 0.042496 | 0.042496 | 0.042496 | 0.0 | 0.43 Other | | 0.5691 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 126 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 : 1283600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283600 -222.10998 -222.10998 -70.835091 144.24039 -70.239164 -286.5065 -222.10998 0 1283700 -222.11237 -222.11237 -0.26625098 -10.479236 11.272268 -1.5917848 -222.11237 0 1283800 -222.11238 -222.11238 0.048865264 0.16751137 0.061783059 -0.082698636 -222.11238 0 1283900 -222.11238 -222.11238 -0.21424784 -0.46418772 0.10956354 -0.28811934 -222.11238 0 1284000 -222.11238 -222.11238 0.0034385778 -0.0011248086 0.016806763 -0.0053662212 -222.11238 0 1284100 -222.11238 -222.11238 0.0007643457 0.0049385456 -0.0073852933 0.0047397847 -222.11238 0 1284200 -222.11238 -222.11238 0.00023546138 0.00030771965 0.00020716205 0.00019150244 -222.11238 0 1284300 -222.11238 -222.11238 3.6192759e-05 -4.0468255e-05 0.00028777599 -0.00013872946 -222.11238 0 1284387 -222.11238 -222.11238 4.9667491e-08 4.6497312e-08 2.4273884e-08 7.8231279e-08 -222.11238 0 Loop time of 8.12237 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 = -222.109975048 -222.112381791 -222.112381791 Force two-norm initial, final = 0.73983 2.09017e-10 Force max component initial, final = 0.632544 1.72738e-10 Final line search alpha, max atom move = 1 1.72738e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1582 | 7.1582 | 7.1582 | 0.0 | 88.13 Neigh | 0.31401 | 0.31401 | 0.31401 | 0.0 | 3.87 Comm | 0.1524 | 0.1524 | 0.1524 | 0.0 | 1.88 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.0015588 | 0.0015588 | 0.0015588 | 0.0 | 0.02 Other | | 0.496 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284387 -222.17867 -222.17867 -66.859314 147.73282 -74.839953 -273.47081 -222.17867 0 1284400 -222.18046 -222.18046 6.8962434 8.2207522 17.457435 -4.9894569 -222.18046 0 1284500 -222.18091 -222.18091 3.6818903 2.3127139 5.6866224 3.0463347 -222.18091 0 1284600 -222.18092 -222.18092 0.0087814707 0.35246021 0.65840851 -0.98452431 -222.18092 0 1284700 -222.18092 -222.18092 0.047092571 0.059614053 0.016834889 0.064828771 -222.18092 0 1284791 -222.18092 -222.18092 0.0021229244 -0.0040862884 0.0029983968 0.0074566648 -222.18092 0 Loop time of 4.28755 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.178665863 -222.180919443 -222.180919443 Force two-norm initial, final = 0.719924 2.00348e-05 Force max component initial, final = 0.603641 1.64614e-05 Final line search alpha, max atom move = 1 1.64614e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5333 | 3.5333 | 3.5333 | 0.0 | 82.41 Neigh | 0.26464 | 0.26464 | 0.26464 | 0.0 | 6.17 Comm | 0.12098 | 0.12098 | 0.12098 | 0.0 | 2.82 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.02 Other | | 0.3677 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 76 Dangerous builds = 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 : 1284791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284791 -222.23739 -222.23739 -56.063701 141.07931 -75.803087 -233.46732 -222.23739 0 1284800 -222.23855 -222.23855 38.988033 86.037899 -9.814769 40.74097 -222.23855 0 1284900 -222.23906 -222.23906 -1.6183404 4.0636703 -11.911222 2.9925304 -222.23906 0 1285000 -222.23908 -222.23908 -0.011990585 -0.13665794 0.40136576 -0.30067958 -222.23908 0 1285100 -222.23908 -222.23908 -0.34442759 -0.26182449 -0.1411697 -0.63028857 -222.23908 0 1285200 -222.23908 -222.23908 0.016169496 0.33825524 -0.14345986 -0.14628689 -222.23908 0 1285300 -222.23908 -222.23908 -0.0018849416 -0.034032712 0.01095447 0.017423416 -222.23908 0 1285400 -222.23908 -222.23908 1.1480464e-05 3.5462032e-05 -0.0009085557 0.00090753506 -222.23908 0 1285500 -222.23908 -222.23908 6.6728683e-07 -2.6785987e-05 2.0722452e-05 8.0653954e-06 -222.23908 0 1285565 -222.23908 -222.23908 -6.193435e-08 1.3337239e-06 -2.0049673e-07 -1.3190302e-06 -222.23908 0 Loop time of 7.97979 on 1 procs for 774 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.237385674 -222.239080414 -222.239080414 Force two-norm initial, final = 0.636838 1.46611e-08 Force max component initial, final = 0.515243 2.94216e-09 Final line search alpha, max atom move = 1 2.94216e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0146 | 7.0146 | 7.0146 | 0.0 | 87.90 Neigh | 0.26766 | 0.26766 | 0.26766 | 0.0 | 3.35 Comm | 0.32729 | 0.32729 | 0.32729 | 0.0 | 4.10 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0015423 | 0.0015423 | 0.0015423 | 0.0 | 0.02 Other | | 0.3684 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1285565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285565 -222.27856 -222.27856 -38.428024 131.2288 -81.64406 -164.86881 -222.27856 0 1285600 -222.2794 -222.2794 -4.3748909 -12.918361 -2.8086043 2.6022929 -222.2794 0 1285700 -222.27946 -222.27946 0.73768768 -0.53460531 5.2339377 -2.4862694 -222.27946 0 1285800 -222.27946 -222.27946 0.49902762 1.1269305 -0.044222884 0.41437519 -222.27946 0 1285900 -222.27946 -222.27946 0.1044725 0.44772407 -0.56906718 0.43476062 -222.27946 0 1286000 -222.27946 -222.27946 -0.012126249 -0.019202483 0.058028262 -0.075204525 -222.27946 0 1286100 -222.27946 -222.27946 -0.0021543164 -0.00087827821 -0.004034973 -0.001549698 -222.27946 0 1286117 -222.27946 -222.27946 0.00012297049 0.00036557616 -0.00045383636 0.00045717165 -222.27946 0 Loop time of 5.776 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.278561593 -222.279459976 -222.279459976 Force two-norm initial, final = 0.506485 2.2299e-06 Force max component initial, final = 0.363796 1.00888e-06 Final line search alpha, max atom move = 1 1.00888e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7115 | 4.7115 | 4.7115 | 0.0 | 81.57 Neigh | 0.32634 | 0.32634 | 0.32634 | 0.0 | 5.65 Comm | 0.12307 | 0.12307 | 0.12307 | 0.0 | 2.13 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.02 Other | | 0.6138 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 1286117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286117 -222.29691 -222.29691 -16.739348 89.248252 -51.93794 -87.528358 -222.29691 0 1286200 -222.29713 -222.29713 1.3023162 3.8138436 -0.70570153 0.79880665 -222.29713 0 1286300 -222.29713 -222.29713 -0.086636046 -1.2203765 0.15982259 0.80064577 -222.29713 0 1286400 -222.29713 -222.29713 -0.34605868 -0.20688092 0.20191072 -1.0332058 -222.29713 0 1286500 -222.29713 -222.29713 -0.094683505 0.11509945 -0.28192292 -0.11722704 -222.29713 0 1286600 -222.29713 -222.29713 -0.13077807 -0.12504333 -0.23573956 -0.03155131 -222.29713 0 1286700 -222.29713 -222.29713 -0.021529108 -0.027058525 0.065723448 -0.10325225 -222.29713 0 1286800 -222.29713 -222.29713 -0.015386868 0.016791084 -0.010167153 -0.052784536 -222.29713 0 1286900 -222.29713 -222.29713 0.00015136355 -0.0064784143 0.0067811142 0.00015139072 -222.29713 0 1287000 -222.29713 -222.29713 2.0856858e-07 -1.3276228e-05 -4.0876235e-05 5.4778168e-05 -222.29713 0 1287100 -222.29713 -222.29713 -1.5626378e-09 -9.2719207e-09 3.5638738e-09 1.0201336e-09 -222.29713 0 1287102 -222.29713 -222.29713 -2.1818787e-07 -1.6122006e-07 -1.679226e-07 -3.2542096e-07 -222.29713 0 Loop time of 10.0568 on 1 procs for 985 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 = -222.296909791 -222.297133548 -222.297133548 Force two-norm initial, final = 0.301486 8.94931e-10 Force max component initial, final = 0.196913 7.18037e-10 Final line search alpha, max atom move = 1 7.18037e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9913 | 8.9913 | 8.9913 | 0.0 | 89.40 Neigh | 0.2482 | 0.2482 | 0.2482 | 0.0 | 2.47 Comm | 0.22351 | 0.22351 | 0.22351 | 0.0 | 2.22 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.022306 | 0.022306 | 0.022306 | 0.0 | 0.22 Other | | 0.5713 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 1287102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287102 -222.28677 -222.28677 -9.9961259 10.771862 -57.094309 16.33407 -222.28677 0 1287200 -222.28684 -222.28684 -0.62463327 -0.28715884 -1.7531296 0.16638864 -222.28684 0 1287300 -222.28684 -222.28684 -0.23989285 -1.3683998 0.37624412 0.27247709 -222.28684 0 1287400 -222.28684 -222.28684 0.094088641 -0.11390674 0.63281629 -0.23664363 -222.28684 0 1287500 -222.28684 -222.28684 0.39142892 0.78870911 0.3175685 0.068009147 -222.28684 0 1287600 -222.28684 -222.28684 0.028861682 0.048181359 0.14459296 -0.10618927 -222.28684 0 1287700 -222.28684 -222.28684 0.0041361983 0.0094396281 0.0080742454 -0.0051052786 -222.28684 0 1287800 -222.28684 -222.28684 0.0010771976 0.0027118602 -0.0010683738 0.0015881062 -222.28684 0 1287900 -222.28684 -222.28684 -0.0002574794 -0.00087898458 -0.00029398325 0.00040052964 -222.28684 0 1288000 -222.28684 -222.28684 -1.399314e-06 -2.6986433e-06 -1.7039705e-07 -1.3289016e-06 -222.28684 0 1288100 -222.28684 -222.28684 -4.7431131e-08 -2.7878792e-08 -1.4461591e-07 3.0201312e-08 -222.28684 0 1288170 -222.28684 -222.28684 4.3910777e-10 2.8093302e-09 9.5693171e-10 -2.4489386e-09 -222.28684 0 Loop time of 11.1307 on 1 procs for 1068 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 = -222.286765295 -222.286844308 -222.286844308 Force two-norm initial, final = 0.135623 1.28918e-11 Force max component initial, final = 0.125964 6.19774e-12 Final line search alpha, max atom move = 1 6.19774e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9613 | 9.9613 | 9.9613 | 0.0 | 89.49 Neigh | 0.096011 | 0.096011 | 0.096011 | 0.0 | 0.86 Comm | 0.20312 | 0.20312 | 0.20312 | 0.0 | 1.82 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.0021718 | 0.0021718 | 0.0021718 | 0.0 | 0.02 Other | | 0.8678 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 30 Dangerous builds = 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 : 1288170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288170 -222.24804 -222.24804 58.853062 25.438781 -29.085941 180.20635 -222.24804 0 1288200 -222.24882 -222.24882 2.5618315 10.700935 -7.0646658 4.0492254 -222.24882 0 1288300 -222.24894 -222.24894 -0.69082552 -1.1586933 0.20516169 -1.1189449 -222.24894 0 1288400 -222.24894 -222.24894 0.26500065 1.1789525 -0.13197477 -0.25197574 -222.24894 0 1288500 -222.24894 -222.24894 -0.050638176 -0.30908293 0.43135882 -0.27419042 -222.24894 0 1288600 -222.24894 -222.24894 0.011401726 0.028047809 0.0053660787 0.00079129045 -222.24894 0 1288700 -222.24894 -222.24894 0.02340215 0.033376405 0.051552996 -0.01472295 -222.24894 0 1288800 -222.24894 -222.24894 0.0042771307 0.0013300688 0.0031898853 0.0083114381 -222.24894 0 1288900 -222.24894 -222.24894 7.0364814e-05 0.0003932727 0.00019373524 -0.00037591349 -222.24894 0 1289000 -222.24894 -222.24894 -8.7972124e-05 -7.494653e-05 -0.00015015561 -3.8814232e-05 -222.24894 0 1289004 -222.24894 -222.24894 -1.2389179e-05 -4.0828543e-05 -2.3566406e-05 2.7227411e-05 -222.24894 0 Loop time of 8.84974 on 1 procs for 834 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 = -222.248035979 -222.248941867 -222.248941867 Force two-norm initial, final = 0.416581 1.31816e-07 Force max component initial, final = 0.397572 9.00897e-08 Final line search alpha, max atom move = 1 9.00897e-08 Iterations, force evaluations = 834 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7061 | 7.7061 | 7.7061 | 0.0 | 87.08 Neigh | 0.2197 | 0.2197 | 0.2197 | 0.0 | 2.48 Comm | 0.21494 | 0.21494 | 0.21494 | 0.0 | 2.43 Output | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.01 Modify | 0.0016379 | 0.0016379 | 0.0016379 | 0.0 | 0.02 Other | | 0.7067 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 1289004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289004 -222.18354 -222.18354 78.34595 -36.822772 -14.462304 286.32293 -222.18354 0 1289100 -222.1857 -222.1857 -0.027393254 1.1695049 -5.7150785 4.4633939 -222.1857 0 1289200 -222.18572 -222.18572 0.40842093 1.2471652 0.46574765 -0.48765005 -222.18572 0 1289300 -222.18573 -222.18573 0.04443448 -0.19387437 0.13348523 0.19369258 -222.18573 0 1289400 -222.18573 -222.18573 0.036408448 0.048253787 0.046310836 0.014660722 -222.18573 0 1289500 -222.18573 -222.18573 0.00068774603 0.0020020503 4.600703e-05 1.5180773e-05 -222.18573 0 1289600 -222.18573 -222.18573 6.2915531e-05 0.00014190599 0.00014467021 -9.7829608e-05 -222.18573 0 1289700 -222.18573 -222.18573 4.4827325e-05 0.00012892404 1.7147365e-05 -1.1589429e-05 -222.18573 0 1289800 -222.18573 -222.18573 -1.2208782e-07 -1.2200146e-07 -1.4827938e-07 -9.5982613e-08 -222.18573 0 1289900 -222.18573 -222.18573 -4.113074e-10 -4.7252966e-09 4.9169684e-10 2.9996776e-09 -222.18573 0 1290000 -222.18573 -222.18573 2.2283682e-08 3.2079634e-08 1.1451337e-08 2.3320075e-08 -222.18573 0 1290100 -222.18573 -222.18573 1.5747697e-09 4.0287691e-09 1.2545383e-10 5.7008632e-10 -222.18573 0 1290177 -222.18573 -222.18573 -3.2727116e-09 -1.1989781e-09 -7.9560988e-10 -7.8235469e-09 -222.18573 0 Loop time of 12.5735 on 1 procs for 1173 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 = -222.1835445 -222.185726866 -222.185726866 Force two-norm initial, final = 0.653928 1.81309e-11 Force max component initial, final = 0.631779 1.72609e-11 Final line search alpha, max atom move = 1 1.72609e-11 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.738 | 10.738 | 10.738 | 0.0 | 85.40 Neigh | 0.47968 | 0.47968 | 0.47968 | 0.0 | 3.81 Comm | 0.24371 | 0.24371 | 0.24371 | 0.0 | 1.94 Output | 0.020766 | 0.020766 | 0.020766 | 0.0 | 0.17 Modify | 0.022718 | 0.022718 | 0.022718 | 0.0 | 0.18 Other | | 1.069 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1290177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290177 -222.09885 -222.09885 86.700291 -80.63501 -12.707245 353.44313 -222.09885 0 1290200 -222.10184 -222.10184 -4.2849766 23.319501 -32.84552 -3.3289112 -222.10184 0 1290300 -222.10229 -222.10229 0.46790676 -3.9369449 7.9870319 -2.6463668 -222.10229 0 1290400 -222.10231 -222.10231 -0.098712144 -0.19169864 -0.09251634 -0.011921453 -222.10231 0 1290500 -222.10231 -222.10231 -0.028273532 -0.04591681 -0.040348134 0.0014443495 -222.10231 0 1290600 -222.10231 -222.10231 0.01283549 0.2164725 -0.049563898 -0.12840213 -222.10231 0 1290700 -222.10231 -222.10231 -0.0079491803 -0.0092070844 -0.013715999 -0.00092445782 -222.10231 0 1290800 -222.10231 -222.10231 -1.7186968e-05 4.8732274e-05 -0.0001274852 2.7192026e-05 -222.10231 0 1290900 -222.10231 -222.10231 1.024912e-07 7.1982211e-08 1.1820964e-07 1.1728176e-07 -222.10231 0 1290934 -222.10231 -222.10231 -3.533593e-08 -4.2226678e-08 -1.9216348e-08 -4.4564765e-08 -222.10231 0 Loop time of 8.20251 on 1 procs for 757 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.098852556 -222.102305553 -222.102305553 Force two-norm initial, final = 0.821975 8.79038e-10 Force max component initial, final = 0.780037 2.48822e-10 Final line search alpha, max atom move = 1 2.48822e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9628 | 6.9628 | 6.9628 | 0.0 | 84.89 Neigh | 0.42019 | 0.42019 | 0.42019 | 0.0 | 5.12 Comm | 0.19934 | 0.19934 | 0.19934 | 0.0 | 2.43 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0017726 | 0.0017726 | 0.0017726 | 0.0 | 0.02 Other | | 0.6182 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1290934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290934 -222.0018 -222.0018 101.43941 -106.9684 -0.71271475 411.99935 -222.0018 0 1291000 -222.00623 -222.00623 -5.9533039 -7.1799647 -18.725177 8.0452303 -222.00623 0 1291100 -222.00633 -222.00633 0.52661846 2.0315231 -0.85153812 0.39987044 -222.00633 0 1291200 -222.00633 -222.00633 -0.054431636 -0.018869838 -0.072904607 -0.071520463 -222.00633 0 1291300 -222.00633 -222.00633 -0.002456468 0.0015260947 -0.0039596404 -0.0049358584 -222.00633 0 1291400 -222.00633 -222.00633 -0.003010143 0.0082624942 0.0060888751 -0.023381798 -222.00633 0 1291413 -222.00633 -222.00633 0.0016800931 -0.002352738 0.0080109264 -0.00061790923 -222.00633 0 Loop time of 5.44573 on 1 procs for 479 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.001797231 -222.006333799 -222.006333799 Force two-norm initial, final = 0.963849 2.43006e-05 Force max component initial, final = 0.909477 1.76876e-05 Final line search alpha, max atom move = 1 1.76876e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3676 | 4.3676 | 4.3676 | 0.0 | 80.20 Neigh | 0.51986 | 0.51986 | 0.51986 | 0.0 | 9.55 Comm | 0.22293 | 0.22293 | 0.22293 | 0.0 | 4.09 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.00 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.02 Other | | 0.3342 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1291413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291413 -221.90121 -221.90121 79.704594 -169.72767 -2.1958447 411.03729 -221.90121 0 1291500 -221.90588 -221.90588 -2.0020398 -15.839906 12.289072 -2.455286 -221.90588 0 1291600 -221.90592 -221.90592 -0.1429563 -0.062057085 -0.16275569 -0.20405613 -221.90592 0 1291700 -221.90592 -221.90592 0.15204845 -0.01826053 0.11970499 0.35470089 -221.90592 0 1291800 -221.90592 -221.90592 0.0029985358 0.008228712 0.0053853892 -0.0046184938 -221.90592 0 1291900 -221.90592 -221.90592 6.6716131e-06 -2.1424407e-05 5.6006592e-05 -1.4567346e-05 -221.90592 0 1292000 -221.90592 -221.90592 2.505995e-07 1.6754189e-06 3.3599548e-07 -1.2596159e-06 -221.90592 0 1292100 -221.90592 -221.90592 6.6698165e-08 7.1567898e-08 2.4170176e-08 1.0435642e-07 -221.90592 0 1292151 -221.90592 -221.90592 -1.1161035e-08 -4.4604453e-09 -1.7001824e-08 -1.2020836e-08 -221.90592 0 Loop time of 8.06901 on 1 procs for 738 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.901205052 -221.905922373 -221.905922373 Force two-norm initial, final = 1.00631 6.23695e-11 Force max component initial, final = 0.907603 3.75482e-11 Final line search alpha, max atom move = 1 3.75482e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9635 | 6.9635 | 6.9635 | 0.0 | 86.30 Neigh | 0.33673 | 0.33673 | 0.33673 | 0.0 | 4.17 Comm | 0.27276 | 0.27276 | 0.27276 | 0.0 | 3.38 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0016191 | 0.0016191 | 0.0016191 | 0.0 | 0.02 Other | | 0.4941 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 74 Dangerous builds = 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 : 1292151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292151 -221.94898 -221.94898 -58.456109 -16.808047 44.196278 -202.75656 -221.94898 0 1292200 -221.94997 -221.94997 -6.7909294 -10.51179 -1.2955151 -8.5654832 -221.94997 0 1292300 -221.95002 -221.95002 -0.21598954 0.93154765 -2.8184677 1.2389514 -221.95002 0 1292400 -221.95003 -221.95003 0.25646955 0.74994279 -0.41117282 0.43063868 -221.95003 0 1292500 -221.95003 -221.95003 0.066916681 -0.090292937 0.13692461 0.15411837 -221.95003 0 1292600 -221.95003 -221.95003 0.051727044 0.13428081 0.19337019 -0.17246987 -221.95003 0 1292700 -221.95003 -221.95003 0.0024325974 0.016697958 0.018990198 -0.028390364 -221.95003 0 1292800 -221.95003 -221.95003 0.00094422012 0.00014497346 0.0013951202 0.0012925667 -221.95003 0 1292877 -221.95003 -221.95003 -5.1371958e-05 0.00012712136 -0.00020969773 -7.1539509e-05 -221.95003 0 Loop time of 8.03578 on 1 procs for 726 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.948979323 -221.95002653 -221.95002653 Force two-norm initial, final = 0.469789 9.58186e-07 Force max component initial, final = 0.447822 4.63045e-07 Final line search alpha, max atom move = 1 4.63045e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7796 | 6.7796 | 6.7796 | 0.0 | 84.37 Neigh | 0.38452 | 0.38452 | 0.38452 | 0.0 | 4.79 Comm | 0.23054 | 0.23054 | 0.23054 | 0.0 | 2.87 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0016387 | 0.0016387 | 0.0016387 | 0.0 | 0.02 Other | | 0.6393 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 84 Dangerous builds = 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 : 1292877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292877 -221.85244 -221.85244 86.023616 -150.60435 17.673012 391.00219 -221.85244 0 1292900 -221.85629 -221.85629 -0.96358295 19.191246 66.323849 -88.405844 -221.85629 0 1293000 -221.85659 -221.85659 -1.0065542 -2.8918887 -3.0938624 2.9660884 -221.85659 0 1293100 -221.8566 -221.8566 -0.010379986 -0.0079337276 0.12396765 -0.14717388 -221.8566 0 1293200 -221.8566 -221.8566 -0.079238736 0.17588019 -0.2762034 -0.137393 -221.8566 0 1293300 -221.8566 -221.8566 0.0005423849 0.0028968979 -0.0014765398 0.0002067966 -221.8566 0 1293400 -221.8566 -221.8566 0.0005933014 0.00015991883 0.00021221652 0.0014077688 -221.8566 0 1293500 -221.8566 -221.8566 -6.0285075e-07 -6.7072585e-07 -1.1597053e-06 2.1878885e-08 -221.8566 0 1293529 -221.8566 -221.8566 3.0574782e-07 -2.8441361e-06 1.5894845e-06 2.1718951e-06 -221.8566 0 Loop time of 7.28494 on 1 procs for 652 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 = -221.852442072 -221.856601832 -221.856601832 Force two-norm initial, final = 0.949467 9.28601e-09 Force max component initial, final = 0.86345 6.28377e-09 Final line search alpha, max atom move = 1 6.28377e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1004 | 6.1004 | 6.1004 | 0.0 | 83.74 Neigh | 0.4086 | 0.4086 | 0.4086 | 0.0 | 5.61 Comm | 0.13332 | 0.13332 | 0.13332 | 0.0 | 1.83 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 0.02 Other | | 0.6406 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 87 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293529 -221.76508 -221.76508 94.582659 -131.36434 23.387592 391.72472 -221.76508 0 1293600 -221.76885 -221.76885 9.6584243 7.2149367 12.430117 9.3302195 -221.76885 0 1293700 -221.76897 -221.76897 -0.19297722 -0.59429569 -0.46280599 0.47817004 -221.76897 0 1293800 -221.76897 -221.76897 0.065774521 -0.30233066 0.59972173 -0.1000675 -221.76897 0 1293900 -221.76897 -221.76897 0.9438032 0.10675249 0.59026025 2.1343969 -221.76897 0 1294000 -221.76897 -221.76897 0.018977438 0.18303001 -0.096828073 -0.029269626 -221.76897 0 1294100 -221.76897 -221.76897 -0.0010958221 -0.00062030544 0.00026426796 -0.0029314287 -221.76897 0 1294200 -221.76897 -221.76897 0.00011915125 0.00049400017 0.0010231961 -0.0011597425 -221.76897 0 1294300 -221.76897 -221.76897 -0.00090180209 -0.0029262379 -5.9083699e-08 0.0002208907 -221.76897 0 1294400 -221.76897 -221.76897 3.4399625e-07 2.7914981e-07 2.625285e-07 4.9031045e-07 -221.76897 0 1294449 -221.76897 -221.76897 4.4010027e-10 -3.7445379e-10 -7.9682398e-10 2.4915786e-09 -221.76897 0 Loop time of 10.0525 on 1 procs for 920 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 = -221.765075215 -221.768967629 -221.768967629 Force two-norm initial, final = 0.935696 9.74315e-12 Force max component initial, final = 0.865263 5.50294e-12 Final line search alpha, max atom move = 1 5.50294e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7086 | 8.7086 | 8.7086 | 0.0 | 86.63 Neigh | 0.34539 | 0.34539 | 0.34539 | 0.0 | 3.44 Comm | 0.15897 | 0.15897 | 0.15897 | 0.0 | 1.58 Output | 0.021006 | 0.021006 | 0.021006 | 0.0 | 0.21 Modify | 0.018418 | 0.018418 | 0.018418 | 0.0 | 0.18 Other | | 0.8002 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1294449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294449 -221.68755 -221.68755 85.163005 -118.95348 22.492141 351.95035 -221.68755 0 1294500 -221.69045 -221.69045 21.207799 5.5506955 13.972028 44.100675 -221.69045 0 1294600 -221.69064 -221.69064 -2.5767103 -9.8413528 1.2921436 0.81907835 -221.69064 0 1294700 -221.69064 -221.69064 0.37326724 0.53336741 0.41493373 0.17150057 -221.69064 0 1294800 -221.69065 -221.69065 -0.17923101 -0.11355224 -0.27400627 -0.15013452 -221.69065 0 1294900 -221.69065 -221.69065 0.019033126 0.016046435 0.002918088 0.038134854 -221.69065 0 1295000 -221.69065 -221.69065 0.00079098264 0.0039794495 -0.0010221095 -0.00058439202 -221.69065 0 1295100 -221.69065 -221.69065 0.0016742351 0.0015584183 0.00050361749 0.0029606695 -221.69065 0 1295200 -221.69065 -221.69065 4.0437377e-07 2.2696522e-05 -2.6966493e-05 5.4830928e-06 -221.69065 0 1295264 -221.69065 -221.69065 -1.4604103e-07 -1.3875682e-07 -1.1571041e-07 -1.8365586e-07 -221.69065 0 Loop time of 9.11323 on 1 procs for 815 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 = -221.687545765 -221.690645295 -221.690645295 Force two-norm initial, final = 0.841384 5.7181e-10 Force max component initial, final = 0.777623 4.05747e-10 Final line search alpha, max atom move = 1 4.05747e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6634 | 7.6634 | 7.6634 | 0.0 | 84.09 Neigh | 0.61334 | 0.61334 | 0.61334 | 0.0 | 6.73 Comm | 0.22009 | 0.22009 | 0.22009 | 0.0 | 2.42 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.022344 | 0.022344 | 0.022344 | 0.0 | 0.25 Other | | 0.5938 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 128 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 : 1295264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295264 -221.62221 -221.62221 72.39787 -100.85082 20.030506 298.01393 -221.62221 0 1295300 -221.6243 -221.6243 -1.6764395 -1.6604259 -0.71595575 -2.6529368 -221.6243 0 1295400 -221.62441 -221.62441 -1.084137 -2.0677096 -1.3148092 0.13010781 -221.62441 0 1295500 -221.62441 -221.62441 0.98431945 1.8278464 1.7940986 -0.66898674 -221.62441 0 1295600 -221.62441 -221.62441 -0.019669302 -0.083586274 -0.010122052 0.034700421 -221.62441 0 1295700 -221.62441 -221.62441 0.00039077333 0.00010153128 -5.1937031e-05 0.0011227257 -221.62441 0 1295800 -221.62441 -221.62441 2.9070634e-06 1.3505249e-05 -1.0555089e-05 5.7710297e-06 -221.62441 0 1295900 -221.62441 -221.62441 1.8478184e-06 1.7286873e-06 2.7339943e-06 1.0807735e-06 -221.62441 0 1296000 -221.62441 -221.62441 -1.0458714e-07 -1.1269776e-07 -9.6500474e-08 -1.0456318e-07 -221.62441 0 1296100 -221.62441 -221.62441 1.6295104e-09 -1.1859859e-08 1.0103263e-08 6.6451275e-09 -221.62441 0 1296170 -221.62441 -221.62441 -1.1695559e-09 -1.5122067e-09 1.6883226e-11 -2.0133443e-09 -221.62441 0 Loop time of 9.84883 on 1 procs for 906 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.622210383 -221.624414275 -221.624414275 Force two-norm initial, final = 0.712578 5.68102e-12 Force max component initial, final = 0.658621 4.44928e-12 Final line search alpha, max atom move = 1 4.44928e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8444 | 8.8444 | 8.8444 | 0.0 | 89.80 Neigh | 0.2374 | 0.2374 | 0.2374 | 0.0 | 2.41 Comm | 0.18061 | 0.18061 | 0.18061 | 0.0 | 1.83 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0019991 | 0.0019991 | 0.0019991 | 0.0 | 0.02 Other | | 0.5841 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 68 Dangerous builds = 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 : 1296170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296170 -221.57075 -221.57075 57.391801 -78.8056 16.524294 234.45671 -221.57075 0 1296200 -221.57197 -221.57197 -1.6243813 0.24893361 -4.323344 -0.79873362 -221.57197 0 1296300 -221.5721 -221.5721 0.19843235 0.72074115 0.069874597 -0.19531869 -221.5721 0 1296400 -221.57211 -221.57211 -0.20369103 -0.89769019 0.44156787 -0.15495077 -221.57211 0 1296500 -221.57211 -221.57211 0.0015423659 -0.061664489 -0.022559242 0.088850829 -221.57211 0 1296600 -221.57211 -221.57211 2.7495036e-05 0.0010820287 -0.00050854885 -0.0004909947 -221.57211 0 1296643 -221.57211 -221.57211 -6.0186735e-06 1.9808697e-05 3.0885937e-05 -6.8750654e-05 -221.57211 0 Loop time of 5.27535 on 1 procs for 473 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.570745847 -221.57210579 -221.57210579 Force two-norm initial, final = 0.560298 8.24272e-07 Force max component initial, final = 0.518273 1.84016e-07 Final line search alpha, max atom move = 1 1.84016e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.524 | 4.524 | 4.524 | 0.0 | 85.76 Neigh | 0.29696 | 0.29696 | 0.29696 | 0.0 | 5.63 Comm | 0.10078 | 0.10078 | 0.10078 | 0.0 | 1.91 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.02 Other | | 0.3524 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1296643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296643 -221.53429 -221.53429 34.004179 -66.450784 6.7026412 161.76068 -221.53429 0 1296700 -221.53493 -221.53493 -10.56493 -18.170701 -5.2408735 -8.2832162 -221.53493 0 1296800 -221.53495 -221.53495 -0.18705065 -0.90862422 0.39682465 -0.049352373 -221.53495 0 1296900 -221.53495 -221.53495 -0.061344006 -0.34014296 -0.023566007 0.17967695 -221.53495 0 1297000 -221.53495 -221.53495 -0.22258692 -0.11514772 -0.30698475 -0.2456283 -221.53495 0 1297100 -221.53495 -221.53495 0.027005697 -0.067349422 0.089284528 0.059081986 -221.53495 0 1297200 -221.53495 -221.53495 0.0016569239 0.00093707163 0.001466635 0.0025670651 -221.53495 0 1297300 -221.53495 -221.53495 0.00032910847 0.0012996088 -0.0012063887 0.00089410532 -221.53495 0 1297400 -221.53495 -221.53495 -4.2506412e-07 1.5284508e-06 -2.3491597e-06 -4.5448341e-07 -221.53495 0 1297500 -221.53495 -221.53495 1.5286992e-09 2.5932431e-09 1.0994293e-09 8.9342521e-10 -221.53495 0 1297572 -221.53495 -221.53495 1.102621e-09 1.490442e-09 -6.4219611e-10 2.4596172e-09 -221.53495 0 Loop time of 9.91609 on 1 procs for 929 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 = -221.534292716 -221.53494769 -221.53494769 Force two-norm initial, final = 0.395204 6.97281e-12 Force max component initial, final = 0.357641 5.43779e-12 Final line search alpha, max atom move = 1 5.43779e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6948 | 8.6948 | 8.6948 | 0.0 | 87.68 Neigh | 0.21523 | 0.21523 | 0.21523 | 0.0 | 2.17 Comm | 0.29334 | 0.29334 | 0.29334 | 0.0 | 2.96 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0019665 | 0.0019665 | 0.0019665 | 0.0 | 0.02 Other | | 0.7105 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 52 Dangerous builds = 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 : 1297572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297572 -221.51466 -221.51466 28.849021 -27.517655 4.7651376 109.29958 -221.51466 0 1297600 -221.51488 -221.51488 0.76075635 27.912291 6.7396212 -32.369643 -221.51488 0 1297700 -221.5149 -221.5149 0.50811346 0.039885132 0.30086358 1.1835917 -221.5149 0 1297800 -221.5149 -221.5149 0.26508541 0.90424593 0.15367936 -0.26266907 -221.5149 0 1297900 -221.5149 -221.5149 0.22205509 0.03257851 0.12318717 0.51039961 -221.5149 0 1298000 -221.5149 -221.5149 0.021747385 0.0038895801 0.061870076 -0.00051750193 -221.5149 0 1298100 -221.5149 -221.5149 4.9857483e-05 0.00035925871 -0.00036364996 0.0001539637 -221.5149 0 1298200 -221.5149 -221.5149 1.5199716e-06 -2.1058813e-07 2.0860121e-06 2.6844909e-06 -221.5149 0 1298300 -221.5149 -221.5149 3.8612105e-08 1.3360461e-07 3.499701e-09 -2.1267997e-08 -221.5149 0 1298400 -221.5149 -221.5149 -1.1312684e-09 1.0065508e-09 -1.6690696e-09 -2.7312863e-09 -221.5149 0 1298500 -221.5149 -221.5149 1.502284e-09 3.6900976e-10 1.9135727e-09 2.2242696e-09 -221.5149 0 1298538 -221.5149 -221.5149 2.7889978e-11 -5.1397294e-10 6.4585404e-10 -4.8211168e-11 -221.5149 0 Loop time of 10.3017 on 1 procs for 966 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 = -221.514657957 -221.514904124 -221.514904124 Force two-norm initial, final = 0.25369 2.41397e-12 Force max component initial, final = 0.241681 1.42821e-12 Final line search alpha, max atom move = 1 1.42821e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.012 | 9.012 | 9.012 | 0.0 | 87.48 Neigh | 0.22548 | 0.22548 | 0.22548 | 0.0 | 2.19 Comm | 0.18182 | 0.18182 | 0.18182 | 0.0 | 1.76 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.022421 | 0.022421 | 0.022421 | 0.0 | 0.22 Other | | 0.8596 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1298538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298538 -221.5118 -221.5118 17.105862 9.7323249 4.9907096 36.594552 -221.5118 0 1298600 -221.51185 -221.51185 -0.29647024 -0.31834743 -0.18120733 -0.38985596 -221.51185 0 1298700 -221.51185 -221.51185 -0.025913041 0.21559296 0.099308258 -0.39264034 -221.51185 0 1298800 -221.51185 -221.51185 -0.31968802 -0.087455437 -0.24697824 -0.62463038 -221.51185 0 1298900 -221.51185 -221.51185 -0.083785618 -0.06563556 -0.061206646 -0.12451465 -221.51185 0 1299000 -221.51185 -221.51185 0.0010807114 0.002247652 0.0017310573 -0.0007365751 -221.51185 0 1299100 -221.51185 -221.51185 0.00026889167 0.0012695394 0.0004452579 -0.00090812232 -221.51185 0 1299200 -221.51185 -221.51185 0.00027318584 0.00164351 0.00060576667 -0.0014297192 -221.51185 0 1299300 -221.51185 -221.51185 6.7402812e-06 6.9704953e-06 6.8492831e-06 6.4010651e-06 -221.51185 0 1299397 -221.51185 -221.51185 -7.0066735e-10 -1.4785003e-09 -2.0068004e-09 1.3832986e-09 -221.51185 0 Loop time of 9.13886 on 1 procs for 859 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.511803837 -221.511852771 -221.511852771 Force two-norm initial, final = 0.0861918 1.09328e-11 Force max component initial, final = 0.0809242 4.43799e-12 Final line search alpha, max atom move = 1 4.43799e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2242 | 8.2242 | 8.2242 | 0.0 | 89.99 Neigh | 0.076681 | 0.076681 | 0.076681 | 0.0 | 0.84 Comm | 0.13253 | 0.13253 | 0.13253 | 0.0 | 1.45 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0017958 | 0.0017958 | 0.0017958 | 0.0 | 0.02 Other | | 0.7034 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299397 -221.52502 -221.52502 -7.2964503 32.39447 1.8998292 -56.18365 -221.52502 0 1299400 -221.52503 -221.52503 0.76303964 -28.049818 36.892106 -6.5531692 -221.52503 0 1299500 -221.5251 -221.5251 0.045124429 1.3222342 -1.4038438 0.21698292 -221.5251 0 1299600 -221.52511 -221.52511 0.12287556 -0.22177704 0.43570722 0.15469649 -221.52511 0 1299700 -221.52511 -221.52511 -0.52871298 -0.99496246 -0.1737404 -0.41743608 -221.52511 0 1299800 -221.52511 -221.52511 0.016156069 5.5933352e-06 0.0049665445 0.043496069 -221.52511 0 1299900 -221.52511 -221.52511 0.073811294 0.13850078 0.031082962 0.05185014 -221.52511 0 1300000 -221.52511 -221.52511 -0.0015918985 -0.0042581242 0.0013171723 -0.0018347436 -221.52511 0 1300046 -221.52511 -221.52511 -5.7239831e-07 -5.9493772e-06 -7.5989312e-06 1.1831114e-05 -221.52511 0 Loop time of 6.896 on 1 procs for 649 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.525019736 -221.525107015 -221.525107015 Force two-norm initial, final = 0.146336 1.23503e-07 Force max component initial, final = 0.124249 2.80547e-08 Final line search alpha, max atom move = 1 2.80547e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1399 | 6.1399 | 6.1399 | 0.0 | 89.04 Neigh | 0.074841 | 0.074841 | 0.074841 | 0.0 | 1.09 Comm | 0.12106 | 0.12106 | 0.12106 | 0.0 | 1.76 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0013719 | 0.0013719 | 0.0013719 | 0.0 | 0.02 Other | | 0.5586 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300046 -221.55441 -221.55441 -24.752519 55.931066 -3.4234452 -126.76518 -221.55441 0 1300100 -221.55482 -221.55482 -2.0311518 5.0842786 -6.1645379 -5.013196 -221.55482 0 1300200 -221.55483 -221.55483 -0.36028152 -0.15757346 -0.0057013295 -0.91756978 -221.55483 0 1300300 -221.55483 -221.55483 -0.45891886 -0.73997097 -0.15265751 -0.48412809 -221.55483 0 1300400 -221.55483 -221.55483 -0.059230127 -0.066145991 -0.061767979 -0.049776413 -221.55483 0 1300500 -221.55483 -221.55483 -0.0033430295 -0.0037136501 -0.0048227289 -0.0014927096 -221.55483 0 1300600 -221.55483 -221.55483 -0.0010731107 -0.0014150627 -0.0010059922 -0.00079827727 -221.55483 0 1300700 -221.55483 -221.55483 -1.1503282e-05 -4.0918602e-06 3.7506266e-05 -6.7924253e-05 -221.55483 0 1300762 -221.55483 -221.55483 2.6991027e-05 1.9477759e-05 3.0567891e-05 3.0927432e-05 -221.55483 0 Loop time of 7.61278 on 1 procs for 716 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 = -221.554406297 -221.554833518 -221.554833518 Force two-norm initial, final = 0.313032 1.05491e-07 Force max component initial, final = 0.28033 6.8396e-08 Final line search alpha, max atom move = 1 6.8396e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8591 | 6.8591 | 6.8591 | 0.0 | 90.10 Neigh | 0.13004 | 0.13004 | 0.13004 | 0.0 | 1.71 Comm | 0.13144 | 0.13144 | 0.13144 | 0.0 | 1.73 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0014415 | 0.0014415 | 0.0014415 | 0.0 | 0.02 Other | | 0.4905 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300762 -221.59951 -221.59951 -48.128827 76.609201 -23.752108 -197.24357 -221.59951 0 1300800 -221.60046 -221.60046 -11.139989 -22.313119 8.0143542 -19.121202 -221.60046 0 1300900 -221.60053 -221.60053 -0.63433267 -1.2532734 1.7210263 -2.370751 -221.60053 0 1301000 -221.60053 -221.60053 0.2232411 0.28567803 0.20211379 0.18193148 -221.60053 0 1301100 -221.60053 -221.60053 -0.18843154 -0.16442314 -0.22539475 -0.17547675 -221.60053 0 1301200 -221.60053 -221.60053 0.0021939391 9.4716628e-05 0.012314158 -0.0058270575 -221.60053 0 1301245 -221.60053 -221.60053 -0.00054897005 0.00031998987 -0.0010561958 -0.00091070425 -221.60053 0 Loop time of 5.30025 on 1 procs for 483 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 = -221.599510649 -221.600534933 -221.600534933 Force two-norm initial, final = 0.480907 6.01149e-06 Force max component initial, final = 0.436148 2.33525e-06 Final line search alpha, max atom move = 1 2.33525e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5696 | 4.5696 | 4.5696 | 0.0 | 86.22 Neigh | 0.26141 | 0.26141 | 0.26141 | 0.0 | 4.93 Comm | 0.10611 | 0.10611 | 0.10611 | 0.0 | 2.00 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.02 Other | | 0.3617 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 62 Dangerous builds = 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 : 1301245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301245 -221.65997 -221.65997 -63.863995 96.598812 -27.838231 -260.35256 -221.65997 0 1301300 -221.66169 -221.66169 0.34521283 1.5800823 6.0419277 -6.5863715 -221.66169 0 1301400 -221.66176 -221.66176 0.054739723 -0.10335916 -0.13886075 0.40643908 -221.66176 0 1301500 -221.66176 -221.66176 0.42581972 0.065948354 0.22765617 0.98385463 -221.66176 0 1301600 -221.66176 -221.66176 0.10702056 0.10521905 0.099794413 0.11604821 -221.66176 0 1301700 -221.66176 -221.66176 0.053134784 0.049068303 0.032762937 0.077573113 -221.66176 0 1301784 -221.66176 -221.66176 -2.1190739e-05 -0.0036825294 0.0041845668 -0.00056560963 -221.66176 0 Loop time of 6.10289 on 1 procs for 539 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.659970109 -221.661762099 -221.661762099 Force two-norm initial, final = 0.630304 1.69166e-05 Force max component initial, final = 0.575604 9.25031e-06 Final line search alpha, max atom move = 1 9.25031e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.095 | 5.095 | 5.095 | 0.0 | 83.48 Neigh | 0.40083 | 0.40083 | 0.40083 | 0.0 | 6.57 Comm | 0.22239 | 0.22239 | 0.22239 | 0.0 | 3.64 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.02 Other | | 0.3834 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301784 -221.73419 -221.73419 -77.383698 102.92488 -20.609062 -314.46691 -221.73419 0 1301800 -221.7364 -221.7364 -98.084687 -142.47368 -71.278366 -80.502013 -221.7364 0 1301900 -221.73679 -221.73679 -5.317733 4.5214345 -1.0626592 -19.411974 -221.73679 0 1302000 -221.73683 -221.73683 -0.49161679 0.2075414 -1.0651699 -0.61722189 -221.73683 0 1302100 -221.73683 -221.73683 -0.68616089 -0.98912798 -1.3942147 0.32485998 -221.73683 0 1302200 -221.73683 -221.73683 0.012948391 0.062800906 0.1769201 -0.20087584 -221.73683 0 1302300 -221.73683 -221.73683 -0.0053999975 0.029149847 -0.01445151 -0.03089833 -221.73683 0 1302400 -221.73683 -221.73683 2.9238732e-05 2.2132272e-05 5.16962e-05 1.3887725e-05 -221.73683 0 1302492 -221.73683 -221.73683 1.127196e-07 -5.6178185e-07 -2.0780237e-06 2.9779644e-06 -221.73683 0 Loop time of 8.17869 on 1 procs for 708 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.73419144 -221.736832964 -221.736832964 Force two-norm initial, final = 0.749157 8.60009e-09 Force max component initial, final = 0.695099 6.583e-09 Final line search alpha, max atom move = 1 6.583e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.761 | 6.761 | 6.761 | 0.0 | 82.67 Neigh | 0.73308 | 0.73308 | 0.73308 | 0.0 | 8.96 Comm | 0.21318 | 0.21318 | 0.21318 | 0.0 | 2.61 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0014763 | 0.0014763 | 0.0014763 | 0.0 | 0.02 Other | | 0.4697 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 180 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 : 1302492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302492 -221.8188 -221.8188 -86.635977 115.86903 -21.83558 -353.94138 -221.8188 0 1302500 -221.82111 -221.82111 -21.643323 -25.271777 -11.560201 -28.09799 -221.82111 0 1302600 -221.82221 -221.82221 0.53092346 1.0648648 0.84189323 -0.31398767 -221.82221 0 1302700 -221.82223 -221.82223 0.73938277 0.9302286 1.4708886 -0.18296894 -221.82223 0 1302800 -221.82223 -221.82223 0.20288003 0.16648048 0.18041604 0.26174356 -221.82223 0 1302900 -221.82223 -221.82223 -0.013000149 0.012205579 -0.0026358362 -0.048570191 -221.82223 0 1302994 -221.82223 -221.82223 -0.00023224618 -0.00064749911 0.0011083441 -0.0011575835 -221.82223 0 Loop time of 5.68035 on 1 procs for 502 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.818797307 -221.822227614 -221.822227614 Force two-norm initial, final = 0.843217 4.08294e-06 Force max component initial, final = 0.782159 2.55834e-06 Final line search alpha, max atom move = 1 2.55834e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7115 | 4.7115 | 4.7115 | 0.0 | 82.94 Neigh | 0.40052 | 0.40052 | 0.40052 | 0.0 | 7.05 Comm | 0.18984 | 0.18984 | 0.18984 | 0.0 | 3.34 Output | 0.016438 | 0.016438 | 0.016438 | 0.0 | 0.29 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.02 Other | | 0.361 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1302994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302994 -221.91046 -221.91046 -92.179205 122.74151 -21.342749 -377.93638 -221.91046 0 1303000 -221.91313 -221.91313 -3.4399465 19.203091 -82.654491 53.13156 -221.91313 0 1303100 -221.91445 -221.91445 -22.310727 -20.207499 -26.128146 -20.596536 -221.91445 0 1303200 -221.91447 -221.91447 0.061469098 0.52928083 -0.023037474 -0.32183607 -221.91447 0 1303300 -221.91447 -221.91447 0.25314472 0.47750146 0.21662575 0.065306958 -221.91447 0 1303400 -221.91447 -221.91447 -0.017840063 -0.025654491 -0.085796937 0.05793124 -221.91447 0 1303500 -221.91447 -221.91447 -0.085388702 0.019548729 -0.073659807 -0.20205503 -221.91447 0 1303600 -221.91447 -221.91447 0.012417968 0.0034836128 0.016355826 0.017414465 -221.91447 0 1303700 -221.91447 -221.91447 -8.376708e-06 -1.157684e-05 -4.4897101e-07 -1.3104313e-05 -221.91447 0 1303800 -221.91447 -221.91447 1.3764797e-09 1.3938508e-08 -1.8477216e-08 8.6681475e-09 -221.91447 0 1303900 -221.91447 -221.91447 -1.1911297e-08 -2.0724482e-08 -1.1573429e-08 -3.4359806e-09 -221.91447 0 1303917 -221.91447 -221.91447 -7.8112883e-09 -1.3249695e-08 -2.7421752e-09 -7.4419945e-09 -221.91447 0 Loop time of 9.84759 on 1 procs for 923 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 = -221.910460024 -221.914471656 -221.914471656 Force two-norm initial, final = 0.899686 3.78151e-11 Force max component initial, final = 0.834955 2.92573e-11 Final line search alpha, max atom move = 1 2.92573e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.458 | 8.458 | 8.458 | 0.0 | 85.89 Neigh | 0.35517 | 0.35517 | 0.35517 | 0.0 | 3.61 Comm | 0.21568 | 0.21568 | 0.21568 | 0.0 | 2.19 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.042529 | 0.042529 | 0.042529 | 0.0 | 0.43 Other | | 0.7758 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1303917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303917 -222.00463 -222.00463 -86.180668 137.12905 -16.344544 -379.32651 -222.00463 0 1304000 -222.00875 -222.00875 3.142133 4.9689692 1.950664 2.5067658 -222.00875 0 1304100 -222.00878 -222.00878 1.4272352 1.9386684 1.6933112 0.64972589 -222.00878 0 1304200 -222.00878 -222.00878 0.63550782 0.61026531 0.89998963 0.3962685 -222.00878 0 1304300 -222.00878 -222.00878 0.53081617 0.47742237 0.010691784 1.1043344 -222.00878 0 1304400 -222.00878 -222.00878 0.13068346 0.014393651 -0.031000996 0.40865773 -222.00878 0 1304500 -222.00878 -222.00878 0.0072807411 -0.014786562 0.045431755 -0.008802969 -222.00878 0 1304529 -222.00878 -222.00878 -0.0015653795 -0.0094201994 -3.1146509e-05 0.0047552074 -222.00878 0 Loop time of 6.37251 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 = -222.004625687 -222.008779991 -222.008779991 Force two-norm initial, final = 0.912459 2.45956e-05 Force max component initial, final = 0.837785 2.07948e-05 Final line search alpha, max atom move = 1 2.07948e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3459 | 5.3459 | 5.3459 | 0.0 | 83.89 Neigh | 0.33591 | 0.33591 | 0.33591 | 0.0 | 5.27 Comm | 0.16159 | 0.16159 | 0.16159 | 0.0 | 2.54 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.02 Other | | 0.5277 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1304529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304529 -222.09569 -222.09569 -81.912619 125.02553 -11.203769 -359.55962 -222.09569 0 1304600 -222.09945 -222.09945 -3.9063064 -9.7207723 -3.7043579 1.7062112 -222.09945 0 1304700 -222.09952 -222.09952 -0.20339459 -1.0116766 0.50063828 -0.09914543 -222.09952 0 1304800 -222.09952 -222.09952 -0.80212067 -0.463277 -1.5767548 -0.36633017 -222.09952 0 1304900 -222.09952 -222.09952 -0.299822 -0.22191787 -0.1264203 -0.55112784 -222.09952 0 1305000 -222.09952 -222.09952 -0.0018615887 -0.0016058161 -0.0036380972 -0.00034085293 -222.09952 0 1305100 -222.09952 -222.09952 -0.001216625 -0.00052191876 -6.2151417e-05 -0.0030658047 -222.09952 0 1305200 -222.09952 -222.09952 -0.0018684425 -0.0031170691 -0.0031131638 0.00062490536 -222.09952 0 1305300 -222.09952 -222.09952 -2.8253515e-06 -1.3017425e-05 7.8241984e-06 -3.2828277e-06 -222.09952 0 1305400 -222.09952 -222.09952 -6.2832278e-09 -4.1242846e-09 -6.9108289e-09 -7.8145698e-09 -222.09952 0 1305484 -222.09952 -222.09952 -1.3757534e-09 -8.3909664e-10 -9.7941863e-11 -3.1902217e-09 -222.09952 0 Loop time of 9.84313 on 1 procs for 955 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.095694509 -222.099520309 -222.099520309 Force two-norm initial, final = 0.861283 7.74976e-12 Force max component initial, final = 0.793917 7.04525e-12 Final line search alpha, max atom move = 1 7.04525e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4245 | 8.4245 | 8.4245 | 0.0 | 85.59 Neigh | 0.36857 | 0.36857 | 0.36857 | 0.0 | 3.74 Comm | 0.35072 | 0.35072 | 0.35072 | 0.0 | 3.56 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.002008 | 0.002008 | 0.002008 | 0.0 | 0.02 Other | | 0.6971 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 92 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 : 1305484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305484 -222.1756 -222.1756 -76.760708 89.090243 -4.819734 -314.55263 -222.1756 0 1305500 -222.17814 -222.17814 -12.280938 7.6134801 -22.957002 -21.499291 -222.17814 0 1305600 -222.17859 -222.17859 -1.4515509 2.9212377 -1.9036229 -5.3722675 -222.17859 0 1305700 -222.17859 -222.17859 1.0552872 2.0104632 0.90489114 0.25050735 -222.17859 0 1305800 -222.17859 -222.17859 -0.16407756 -0.88524194 -0.38197963 0.77498888 -222.17859 0 1305900 -222.17859 -222.17859 -0.32963153 -0.51525309 -0.13399396 -0.33964756 -222.17859 0 1306000 -222.17859 -222.17859 0.0057627904 -0.00951596 -0.0023256736 0.029130005 -222.17859 0 1306100 -222.17859 -222.17859 -0.00016133323 -0.0004412581 0.00020365489 -0.00024639648 -222.17859 0 1306200 -222.17859 -222.17859 -6.3087116e-07 -1.780146e-06 5.4602528e-07 -6.5849274e-07 -222.17859 0 1306300 -222.17859 -222.17859 -5.9360355e-08 -8.3970945e-08 -6.7410333e-08 -2.6699788e-08 -222.17859 0 1306310 -222.17859 -222.17859 2.3219807e-07 2.0306115e-07 1.5340638e-07 3.4012667e-07 -222.17859 0 Loop time of 8.61684 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.175602508 -222.178593532 -222.178593532 Force two-norm initial, final = 0.740431 9.40616e-10 Force max component initial, final = 0.694371 7.50933e-10 Final line search alpha, max atom move = 1 7.50933e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2127 | 7.2127 | 7.2127 | 0.0 | 83.71 Neigh | 0.43143 | 0.43143 | 0.43143 | 0.0 | 5.01 Comm | 0.22904 | 0.22904 | 0.22904 | 0.0 | 2.66 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.042501 | 0.042501 | 0.042501 | 0.0 | 0.49 Other | | 0.7008 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1306310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306310 -222.23678 -222.23678 -71.801187 38.742173 6.5374317 -260.68317 -222.23678 0 1306400 -222.23866 -222.23866 15.77023 5.0590606 18.155053 24.096576 -222.23866 0 1306500 -222.2387 -222.2387 0.078706449 0.59762152 -0.13052235 -0.23097983 -222.2387 0 1306600 -222.2387 -222.2387 -0.62747867 -0.59975852 -1.0219053 -0.26077221 -222.2387 0 1306700 -222.2387 -222.2387 -0.0049499401 0.018582158 -0.0026936735 -0.030738305 -222.2387 0 1306800 -222.2387 -222.2387 -7.4906096e-05 0.0014631178 -0.0037254064 0.0020375703 -222.2387 0 1306900 -222.2387 -222.2387 6.1811363e-05 5.437007e-05 3.6443174e-05 9.4620846e-05 -222.2387 0 1307000 -222.2387 -222.2387 2.3292211e-07 7.0878993e-07 1.2795073e-06 -1.2895309e-06 -222.2387 0 1307100 -222.2387 -222.2387 6.0215713e-09 -6.2799422e-09 1.3332019e-08 1.1012637e-08 -222.2387 0 1307189 -222.2387 -222.2387 3.3399024e-10 4.4108204e-10 1.3241421e-10 4.2847447e-10 -222.2387 0 Loop time of 9.08873 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 = -222.236780708 -222.23870111 -222.23870111 Force two-norm initial, final = 0.596237 2.04512e-12 Force max component initial, final = 0.57533 9.73162e-13 Final line search alpha, max atom move = 1 9.73162e-13 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.943 | 7.943 | 7.943 | 0.0 | 87.39 Neigh | 0.38534 | 0.38534 | 0.38534 | 0.0 | 4.24 Comm | 0.2423 | 0.2423 | 0.2423 | 0.0 | 2.67 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.022152 | 0.022152 | 0.022152 | 0.0 | 0.24 Other | | 0.4957 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1307189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307189 -222.27305 -222.27305 -47.769802 -1.2635151 20.884098 -162.92999 -222.27305 0 1307200 -222.27358 -222.27358 12.595059 4.5143351 16.45915 16.811691 -222.27358 0 1307300 -222.27381 -222.27381 1.0493236 0.7588216 4.1583416 -1.7691923 -222.27381 0 1307400 -222.27381 -222.27381 -0.097772995 -0.20816106 -0.086699999 0.0015420775 -222.27381 0 1307500 -222.27381 -222.27381 0.013859706 0.010597088 0.0047435178 0.026238513 -222.27381 0 1307600 -222.27381 -222.27381 -6.0819127e-05 -3.7007967e-05 3.1430184e-05 -0.0001768796 -222.27381 0 1307700 -222.27381 -222.27381 -2.9679276e-08 -3.1910603e-08 -3.9799382e-08 -1.7327844e-08 -222.27381 0 1307800 -222.27381 -222.27381 2.0667728e-09 7.0531289e-10 3.7840797e-09 1.7109258e-09 -222.27381 0 1307808 -222.27381 -222.27381 9.8991302e-10 1.0281373e-09 3.8799557e-09 -1.9383539e-09 -222.27381 0 Loop time of 6.43436 on 1 procs for 619 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.273046864 -222.273811549 -222.273811549 Force two-norm initial, final = 0.371377 1.00744e-11 Force max component initial, final = 0.359519 8.56019e-12 Final line search alpha, max atom move = 1 8.56019e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6683 | 5.6683 | 5.6683 | 0.0 | 88.09 Neigh | 0.21193 | 0.21193 | 0.21193 | 0.0 | 3.29 Comm | 0.16602 | 0.16602 | 0.16602 | 0.0 | 2.58 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.02 Other | | 0.3865 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 70 Dangerous builds = 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 : 1307808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307808 -222.28123 -222.28123 -14.570157 -36.415642 24.60836 -31.903189 -222.28123 0 1307900 -222.28129 -222.28129 -1.8355236 -0.30674395 -2.6172974 -2.5825296 -222.28129 0 1308000 -222.2813 -222.2813 0.49027734 1.3479436 0.44383546 -0.32094707 -222.2813 0 1308100 -222.2813 -222.2813 -0.46358979 0.083686123 -1.0325302 -0.44192524 -222.2813 0 1308200 -222.2813 -222.2813 0.29501684 0.81268452 0.2385833 -0.1662173 -222.2813 0 1308300 -222.2813 -222.2813 0.28405514 0.5418645 0.40514689 -0.094845968 -222.2813 0 1308400 -222.2813 -222.2813 0.057019401 0.044158351 -0.055533912 0.18243376 -222.2813 0 1308500 -222.2813 -222.2813 0.040453749 0.088020904 0.049392183 -0.016051841 -222.2813 0 1308600 -222.2813 -222.2813 0.012512752 0.00080570169 0.013525419 0.023207136 -222.2813 0 1308669 -222.2813 -222.2813 0.00015618049 -0.002176604 0.00048452359 0.0021606219 -222.2813 0 Loop time of 8.77697 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.28123427 -222.281296658 -222.281296658 Force two-norm initial, final = 0.122168 7.00722e-06 Force max component initial, final = 0.0803442 4.80234e-06 Final line search alpha, max atom move = 1 4.80234e-06 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7874 | 7.7874 | 7.7874 | 0.0 | 88.73 Neigh | 0.22178 | 0.22178 | 0.22178 | 0.0 | 2.53 Comm | 0.10942 | 0.10942 | 0.10942 | 0.0 | 1.25 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.038353 | 0.038353 | 0.038353 | 0.0 | 0.44 Other | | 0.6197 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1308669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308669 -222.25997 -222.25997 27.534649 -65.837096 59.042352 89.398692 -222.25997 0 1308700 -222.26023 -222.26023 5.445069 5.1225047 11.931927 -0.71922525 -222.26023 0 1308800 -222.26025 -222.26025 -2.2556119 -0.0021957088 -4.3029977 -2.4616423 -222.26025 0 1308900 -222.26025 -222.26025 0.69712801 0.19272497 0.98106682 0.91759223 -222.26025 0 1309000 -222.26025 -222.26025 0.024353772 0.023080966 0.04970602 0.00027432944 -222.26025 0 1309100 -222.26025 -222.26025 -0.00011303479 2.028377e-05 -5.9651401e-05 -0.00029973673 -222.26025 0 1309161 -222.26025 -222.26025 -4.711033e-06 -4.18944e-05 2.7051269e-05 7.1003224e-07 -222.26025 0 Loop time of 5.10548 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 = -222.259973264 -222.260253952 -222.260253952 Force two-norm initial, final = 0.281917 1.10258e-07 Force max component initial, final = 0.197234 9.24481e-08 Final line search alpha, max atom move = 1 9.24481e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4742 | 4.4742 | 4.4742 | 0.0 | 87.64 Neigh | 0.23432 | 0.23432 | 0.23432 | 0.0 | 4.59 Comm | 0.10274 | 0.10274 | 0.10274 | 0.0 | 2.01 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.02 Other | | 0.2931 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 54 Dangerous builds = 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 : 1309161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309161 -222.21447 -222.21447 37.831827 -133.8345 63.270673 184.0593 -222.21447 0 1309200 -222.21543 -222.21543 -0.99220537 17.664642 -5.6717871 -14.969471 -222.21543 0 1309300 -222.2155 -222.2155 -2.6090527 -3.52705 -3.3787476 -0.92136059 -222.2155 0 1309400 -222.2155 -222.2155 0.001228423 -0.011674143 -0.0037972636 0.019156676 -222.2155 0 1309469 -222.2155 -222.2155 0.00020702591 -0.01251591 0.0090426046 0.0040943832 -222.2155 0 Loop time of 3.3174 on 1 procs for 308 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.214467966 -222.215498787 -222.215498787 Force two-norm initial, final = 0.530332 3.93591e-05 Force max component initial, final = 0.406105 2.76246e-05 Final line search alpha, max atom move = 1 2.76246e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8039 | 2.8039 | 2.8039 | 0.0 | 84.52 Neigh | 0.2274 | 0.2274 | 0.2274 | 0.0 | 6.85 Comm | 0.096452 | 0.096452 | 0.096452 | 0.0 | 2.91 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.020977 | 0.020977 | 0.020977 | 0.0 | 0.63 Other | | 0.1685 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1309469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309469 -222.1522 -222.1522 55.193599 -161.76245 68.843338 258.49991 -222.1522 0 1309500 -222.15404 -222.15404 18.68692 -13.957801 33.240636 36.777924 -222.15404 0 1309600 -222.15415 -222.15415 0.52154124 0.4448221 0.47228503 0.64751659 -222.15415 0 1309700 -222.15416 -222.15416 -0.05252363 0.022710744 -0.0063839486 -0.17389768 -222.15416 0 1309800 -222.15416 -222.15416 -0.036345819 -0.023556389 0.0069265327 -0.092407602 -222.15416 0 1309900 -222.15416 -222.15416 -0.0029737839 -0.038684796 0.026440705 0.0033227386 -222.15416 0 1310000 -222.15416 -222.15416 -0.00013132736 -0.001239381 0.0010221533 -0.00017675436 -222.15416 0 1310065 -222.15416 -222.15416 8.1632366e-05 7.5169364e-05 9.7518931e-05 7.2208803e-05 -222.15416 0 Loop time of 6.12793 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.152200175 -222.154155444 -222.154155444 Force two-norm initial, final = 0.703439 3.16397e-07 Force max component initial, final = 0.570407 2.15184e-07 Final line search alpha, max atom move = 1 2.15184e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1219 | 5.1219 | 5.1219 | 0.0 | 83.58 Neigh | 0.20888 | 0.20888 | 0.20888 | 0.0 | 3.41 Comm | 0.2414 | 0.2414 | 0.2414 | 0.0 | 3.94 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.02 Other | | 0.5544 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 1310065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310065 -222.07989 -222.07989 73.686806 -151.55418 65.237833 307.37677 -222.07989 0 1310100 -222.08237 -222.08237 -4.9181825 6.0867987 -7.3130519 -13.528294 -222.08237 0 1310200 -222.08253 -222.08253 3.9600859 7.085825 1.1003245 3.6941082 -222.08253 0 1310300 -222.08253 -222.08253 -0.040886827 0.49464293 -0.032474232 -0.58482918 -222.08253 0 1310400 -222.08253 -222.08253 0.023155034 -0.30434691 0.9226771 -0.54886509 -222.08253 0 1310500 -222.08254 -222.08254 0.24269298 0.19559417 -0.11475392 0.6472387 -222.08254 0 1310600 -222.08254 -222.08254 0.12917385 0.25744033 0.17370323 -0.043622018 -222.08254 0 1310700 -222.08254 -222.08254 0.26379988 0.41005285 0.18088167 0.2004651 -222.08254 0 1310800 -222.08254 -222.08254 0.0041051855 0.0071158162 0.0032737493 0.001925991 -222.08254 0 1310900 -222.08254 -222.08254 -0.002682473 0.0054357511 0.012145389 -0.025628559 -222.08254 0 1311000 -222.08254 -222.08254 7.8188071e-05 0.00012546932 1.9113404e-05 8.998149e-05 -222.08254 0 1311100 -222.08254 -222.08254 -5.7207816e-07 -9.1530129e-07 -2.1606888e-06 1.3597556e-06 -222.08254 0 1311106 -222.08254 -222.08254 -7.5003432e-07 -9.8603083e-07 -7.9765391e-07 -4.6641823e-07 -222.08254 0 Loop time of 10.6593 on 1 procs for 1041 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.079885253 -222.082536143 -222.082536143 Force two-norm initial, final = 0.786886 3.20846e-09 Force max component initial, final = 0.678358 2.17711e-09 Final line search alpha, max atom move = 1 2.17711e-09 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1913 | 9.1913 | 9.1913 | 0.0 | 86.23 Neigh | 0.45397 | 0.45397 | 0.45397 | 0.0 | 4.26 Comm | 0.23569 | 0.23569 | 0.23569 | 0.0 | 2.21 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.002157 | 0.002157 | 0.002157 | 0.0 | 0.02 Other | | 0.7758 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 91 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311106 -222.0044 -222.0044 78.582171 -152.37189 63.344076 324.77433 -222.0044 0 1311200 -222.00726 -222.00726 -7.1101224 -8.7233542 2.5515308 -15.158544 -222.00726 0 1311300 -222.00728 -222.00728 -0.10295422 -0.34717445 -0.17336232 0.21167411 -222.00728 0 1311400 -222.00728 -222.00728 -0.72406482 -0.34091692 -0.82814437 -1.0031332 -222.00728 0 1311500 -222.00728 -222.00728 0.30933603 0.37617699 -0.19178981 0.74362092 -222.00728 0 1311600 -222.00728 -222.00728 0.088170834 0.13132548 0.23110574 -0.09791872 -222.00728 0 1311700 -222.00728 -222.00728 2.3007912e-05 0.00016667389 -0.00019179321 9.4143049e-05 -222.00728 0 1311800 -222.00728 -222.00728 2.0067398e-06 1.0941519e-05 -4.0632463e-06 -8.5805351e-07 -222.00728 0 1311900 -222.00728 -222.00728 -2.1839915e-07 8.3866602e-08 -8.7486682e-07 1.3580277e-07 -222.00728 0 1311960 -222.00728 -222.00728 -1.0462723e-07 -5.5184533e-07 6.1613406e-07 -3.781704e-07 -222.00728 0 Loop time of 8.79225 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.004401947 -222.007278876 -222.007278876 Force two-norm initial, final = 0.821913 2.05362e-09 Force max component initial, final = 0.716895 1.36016e-09 Final line search alpha, max atom move = 1 1.36016e-09 Iterations, force evaluations = 854 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6114 | 7.6114 | 7.6114 | 0.0 | 86.57 Neigh | 0.35176 | 0.35176 | 0.35176 | 0.0 | 4.00 Comm | 0.2166 | 0.2166 | 0.2166 | 0.0 | 2.46 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0018413 | 0.0018413 | 0.0018413 | 0.0 | 0.02 Other | | 0.6103 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 90 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311960 -221.93186 -221.93186 76.817832 -143.11988 58.07357 315.49981 -221.93186 0 1312000 -221.93437 -221.93437 -4.3102884 -13.043188 5.8611689 -5.7488461 -221.93437 0 1312100 -221.93452 -221.93452 1.0991788 1.6615076 0.35983452 1.2761943 -221.93452 0 1312200 -221.93452 -221.93452 -0.11895497 -0.053980616 -0.022495417 -0.28038886 -221.93452 0 1312300 -221.93452 -221.93452 -0.12753728 -0.27204891 -0.29087151 0.18030858 -221.93452 0 1312400 -221.93452 -221.93452 -0.062512301 -0.040907462 -0.075069226 -0.071560215 -221.93452 0 1312500 -221.93452 -221.93452 -0.0060775651 -0.019832074 -0.0054858545 0.0070852337 -221.93452 0 1312600 -221.93452 -221.93452 -0.0036794164 -0.060258657 0.0049375202 0.044282888 -221.93452 0 1312700 -221.93452 -221.93452 0.00066539961 -0.0032779456 -0.0022554398 0.0075295842 -221.93452 0 1312800 -221.93452 -221.93452 1.695893e-05 0.00012544311 -8.3240552e-05 8.6742318e-06 -221.93452 0 1312900 -221.93452 -221.93452 9.5055731e-09 2.2729816e-10 3.5383988e-08 -7.0945669e-09 -221.93452 0 1312955 -221.93452 -221.93452 1.9802223e-08 -6.9095906e-08 -7.884085e-08 2.0734343e-07 -221.93452 0 Loop time of 10.0984 on 1 procs for 995 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.931863192 -221.934521455 -221.934521455 Force two-norm initial, final = 0.792666 5.3125e-10 Force max component initial, final = 0.696574 4.57733e-10 Final line search alpha, max atom move = 1 4.57733e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9669 | 8.9669 | 8.9669 | 0.0 | 88.79 Neigh | 0.20178 | 0.20178 | 0.20178 | 0.0 | 2.00 Comm | 0.082196 | 0.082196 | 0.082196 | 0.0 | 0.81 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.038914 | 0.038914 | 0.038914 | 0.0 | 0.39 Other | | 0.8083 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 66 Dangerous builds = 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 : 1312955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312955 -221.86683 -221.86683 69.775096 -126.01014 50.397107 284.93832 -221.86683 0 1313000 -221.8689 -221.8689 13.047588 3.7023954 24.826592 10.613775 -221.8689 0 1313100 -221.86897 -221.86897 0.76150349 0.17257151 2.2376458 -0.12570688 -221.86897 0 1313200 -221.86897 -221.86897 0.12609022 0.60048248 -1.0387168 0.81650501 -221.86897 0 1313300 -221.86897 -221.86897 -0.034702601 -0.0087579273 -0.066860799 -0.028489077 -221.86897 0 1313400 -221.86897 -221.86897 0.0042441949 -0.0018208689 0.0071412993 0.0074121543 -221.86897 0 1313464 -221.86897 -221.86897 0.0001105924 4.7693038e-05 8.5218087e-05 0.00019886606 -221.86897 0 Loop time of 5.29292 on 1 procs for 509 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.866834771 -221.86897132 -221.86897132 Force two-norm initial, final = 0.712239 4.97155e-07 Force max component initial, final = 0.629235 4.39122e-07 Final line search alpha, max atom move = 1 4.39122e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5051 | 4.5051 | 4.5051 | 0.0 | 85.11 Neigh | 0.19907 | 0.19907 | 0.19907 | 0.0 | 3.76 Comm | 0.14117 | 0.14117 | 0.14117 | 0.0 | 2.67 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.02 Other | | 0.4464 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1313464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313464 -221.81252 -221.81252 58.851664 -103.22141 41.159571 238.61683 -221.81252 0 1313500 -221.81391 -221.81391 7.0387379 4.2939006 10.773736 6.048577 -221.81391 0 1313600 -221.814 -221.814 -5.9739286 -13.730429 -4.0697559 -0.12160072 -221.814 0 1313700 -221.81401 -221.81401 -0.013689023 0.037953376 -0.64739828 0.56837783 -221.81401 0 1313800 -221.81401 -221.81401 0.20583896 0.15986734 0.24748449 0.21016504 -221.81401 0 1313900 -221.81401 -221.81401 -0.00059544894 0.01496947 -0.0082465614 -0.0085092557 -221.81401 0 1314000 -221.81401 -221.81401 -1.9197567e-05 -6.3572735e-05 -4.6538016e-05 5.2518048e-05 -221.81401 0 1314100 -221.81401 -221.81401 1.0166554e-06 2.5095884e-06 6.8149007e-07 -1.4111237e-07 -221.81401 0 1314200 -221.81401 -221.81401 3.4446327e-08 2.6326979e-08 1.509526e-07 -7.3940601e-08 -221.81401 0 1314300 -221.81401 -221.81401 1.1583707e-09 7.2091545e-09 -1.2673769e-08 8.939727e-09 -221.81401 0 1314325 -221.81401 -221.81401 -3.4959588e-10 -8.48055e-11 -8.5712754e-11 -8.7826938e-10 -221.81401 0 Loop time of 8.78491 on 1 procs for 861 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.812523875 -221.814009344 -221.814009344 Force two-norm initial, final = 0.59407 3.23028e-12 Force max component initial, final = 0.527048 1.93976e-12 Final line search alpha, max atom move = 1 1.93976e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6957 | 7.6957 | 7.6957 | 0.0 | 87.60 Neigh | 0.26527 | 0.26527 | 0.26527 | 0.0 | 3.02 Comm | 0.22778 | 0.22778 | 0.22778 | 0.0 | 2.59 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0017273 | 0.0017273 | 0.0017273 | 0.0 | 0.02 Other | | 0.5941 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 77 Dangerous builds = 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 : 1314325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314325 -221.77107 -221.77107 45.274012 -76.633957 31.009456 181.44654 -221.77107 0 1314400 -221.77191 -221.77191 3.872281 2.022328 4.4575294 5.1369854 -221.77191 0 1314500 -221.77193 -221.77193 0.029439352 0.20367785 -0.081730706 -0.033629089 -221.77193 0 1314600 -221.77193 -221.77193 0.039780606 0.067119322 0.017606676 0.034615818 -221.77193 0 1314700 -221.77193 -221.77193 0.006817479 0.0064018598 0.0069702023 0.0070803749 -221.77193 0 1314800 -221.77193 -221.77193 -6.4237836e-08 6.4781932e-07 -9.9578136e-07 1.5524853e-07 -221.77193 0 1314827 -221.77193 -221.77193 1.7293685e-06 2.8301232e-06 1.9959245e-06 3.6205783e-07 -221.77193 0 Loop time of 5.21 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 = -221.77106912 -221.771926312 -221.771926312 Force two-norm initial, final = 0.45006 1.34248e-08 Force max component initial, final = 0.400842 6.25361e-09 Final line search alpha, max atom move = 1 6.25361e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3645 | 4.3645 | 4.3645 | 0.0 | 83.77 Neigh | 0.21162 | 0.21162 | 0.21162 | 0.0 | 4.06 Comm | 0.18478 | 0.18478 | 0.18478 | 0.0 | 3.55 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.02 Other | | 0.448 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1314827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314827 -221.74422 -221.74422 43.236093 -33.354135 24.813861 138.24855 -221.74422 0 1314900 -221.74463 -221.74463 -6.2324168 -2.2509018 -4.5143597 -11.931989 -221.74463 0 1315000 -221.74465 -221.74465 0.01886151 0.037968169 0.029942107 -0.011325746 -221.74465 0 1315100 -221.74465 -221.74465 -0.015799702 -0.083068131 0.0038866461 0.031782377 -221.74465 0 1315200 -221.74465 -221.74465 0.0018208594 0.0012145618 0.00095830936 0.0032897071 -221.74465 0 1315300 -221.74465 -221.74465 0.00027539571 0.00066044435 5.5131971e-05 0.0001106108 -221.74465 0 1315400 -221.74465 -221.74465 7.0902044e-06 -2.8002019e-05 3.153813e-05 1.7734502e-05 -221.74465 0 1315500 -221.74465 -221.74465 -2.04866e-08 9.9794471e-08 1.0045194e-08 -1.7129947e-07 -221.74465 0 1315587 -221.74465 -221.74465 -8.7653921e-10 1.4442424e-09 -1.3031535e-09 -2.7707066e-09 -221.74465 0 Loop time of 7.78749 on 1 procs for 760 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.744220853 -221.744649127 -221.744649127 Force two-norm initial, final = 0.324974 8.68711e-12 Force max component initial, final = 0.305453 6.12166e-12 Final line search alpha, max atom move = 1 6.12166e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6502 | 6.6502 | 6.6502 | 0.0 | 85.40 Neigh | 0.29737 | 0.29737 | 0.29737 | 0.0 | 3.82 Comm | 0.175 | 0.175 | 0.175 | 0.0 | 2.25 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.02 Other | | 0.6632 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1315587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315587 -221.73335 -221.73335 19.019194 -15.945622 7.085184 65.918021 -221.73335 0 1315600 -221.73343 -221.73343 -19.030676 -12.475314 -16.786308 -27.830405 -221.73343 0 1315700 -221.73346 -221.73346 -0.89836672 -2.6489984 1.565218 -1.6113197 -221.73346 0 1315800 -221.73346 -221.73346 0.79852813 0.73654138 1.4908899 0.16815314 -221.73346 0 1315900 -221.73346 -221.73346 -0.36740632 -0.57270518 0.52838698 -1.0579008 -221.73346 0 1316000 -221.73346 -221.73346 0.11291233 0.16242304 0.11763435 0.058679611 -221.73346 0 1316100 -221.73346 -221.73346 -0.21291233 -0.26800821 -0.23410125 -0.13662754 -221.73346 0 1316200 -221.73346 -221.73346 0.0065187818 -0.027526204 -0.009734034 0.056816583 -221.73346 0 1316300 -221.73346 -221.73346 5.4555095e-06 -0.00040952934 -0.00037528245 0.00080117832 -221.73346 0 1316400 -221.73346 -221.73346 2.956818e-05 2.9103301e-05 2.7588293e-05 3.2012945e-05 -221.73346 0 1316500 -221.73346 -221.73346 1.8378631e-08 1.781013e-08 -1.0343e-08 4.7668764e-08 -221.73346 0 1316582 -221.73346 -221.73346 1.960905e-11 -7.8260213e-09 9.3218523e-09 -1.4370039e-09 -221.73346 0 Loop time of 10.0176 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.733346943 -221.733463849 -221.733463849 Force two-norm initial, final = 0.153547 2.89058e-11 Force max component initial, final = 0.14566 2.05996e-11 Final line search alpha, max atom move = 1 2.05996e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8559 | 8.8559 | 8.8559 | 0.0 | 88.40 Neigh | 0.20762 | 0.20762 | 0.20762 | 0.0 | 2.07 Comm | 0.22323 | 0.22323 | 0.22323 | 0.0 | 2.23 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0019245 | 0.0019245 | 0.0019245 | 0.0 | 0.02 Other | | 0.7286 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1316582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316582 -221.73914 -221.73914 0.79525975 19.828532 2.319134 -19.761887 -221.73914 0 1316600 -221.73916 -221.73916 -1.1581139 0.34380123 -3.1334914 -0.68465162 -221.73916 0 1316700 -221.73916 -221.73916 0.11627089 -0.21273476 -0.80612413 1.3676715 -221.73916 0 1316800 -221.73916 -221.73916 -0.063521732 -0.29380967 -0.13023616 0.23348063 -221.73916 0 1316900 -221.73916 -221.73916 0.084733997 -0.24731207 0.60864692 -0.10713287 -221.73916 0 1317000 -221.73916 -221.73916 0.018552325 -0.11386962 0.19299155 -0.023464952 -221.73916 0 1317100 -221.73916 -221.73916 0.00059604914 -0.00061111988 0.0018882263 0.00051104103 -221.73916 0 1317200 -221.73916 -221.73916 7.6689957e-05 0.00013929531 -0.0004876333 0.00057840786 -221.73916 0 1317300 -221.73916 -221.73916 4.1095601e-08 -2.2340105e-06 1.7605498e-06 5.9674752e-07 -221.73916 0 1317365 -221.73916 -221.73916 -7.8024286e-09 1.2456919e-08 -1.9676743e-08 -1.6187461e-08 -221.73916 0 Loop time of 7.75235 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.739141553 -221.739158387 -221.739158387 Force two-norm initial, final = 0.0633196 8.10651e-11 Force max component initial, final = 0.0438179 4.34825e-11 Final line search alpha, max atom move = 1 4.34825e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0643 | 7.0643 | 7.0643 | 0.0 | 91.12 Neigh | 0.042849 | 0.042849 | 0.042849 | 0.0 | 0.55 Comm | 0.14812 | 0.14812 | 0.14812 | 0.0 | 1.91 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.022381 | 0.022381 | 0.022381 | 0.0 | 0.29 Other | | 0.4744 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1317365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317365 -221.76043 -221.76043 -22.609016 36.459388 -15.207763 -89.078672 -221.76043 0 1317400 -221.76063 -221.76063 0.80140584 0.8305254 0.75316378 0.82052834 -221.76063 0 1317500 -221.76065 -221.76065 -1.5956226 -1.4322706 -1.5244692 -1.8301281 -221.76065 0 1317600 -221.76065 -221.76065 0.078020863 0.34621163 0.12109679 -0.23324583 -221.76065 0 1317700 -221.76065 -221.76065 0.038635 0.035922357 -0.059144431 0.13912707 -221.76065 0 1317800 -221.76065 -221.76065 -0.069123294 -0.1362595 -0.0044620864 -0.066648296 -221.76065 0 1317900 -221.76065 -221.76065 -0.0094305795 -0.020133005 0.0022661243 -0.010424858 -221.76065 0 1318000 -221.76065 -221.76065 -0.0020569538 -0.0030961972 -0.0043229472 0.0012482829 -221.76065 0 1318100 -221.76065 -221.76065 -6.4094239e-06 -0.00023929462 0.00043429624 -0.00021422989 -221.76065 0 1318200 -221.76065 -221.76065 -2.4023039e-07 -2.4293484e-07 -2.8645789e-07 -1.9129844e-07 -221.76065 0 1318300 -221.76065 -221.76065 -3.2588293e-09 -4.9927784e-09 -3.8524641e-09 -9.312455e-10 -221.76065 0 1318388 -221.76065 -221.76065 1.8867144e-09 2.8788919e-09 1.4014714e-09 1.3797798e-09 -221.76065 0 Loop time of 10.2273 on 1 procs for 1023 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.760430432 -221.760648743 -221.760648743 Force two-norm initial, final = 0.220111 7.89362e-12 Force max component initial, final = 0.196849 6.36114e-12 Final line search alpha, max atom move = 1 6.36114e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0704 | 9.0704 | 9.0704 | 0.0 | 88.69 Neigh | 0.16696 | 0.16696 | 0.16696 | 0.0 | 1.63 Comm | 0.13822 | 0.13822 | 0.13822 | 0.0 | 1.35 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.0020366 | 0.0020366 | 0.0020366 | 0.0 | 0.02 Other | | 0.8493 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1318388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318388 -221.79602 -221.79602 -37.305519 64.281106 -25.176183 -151.02148 -221.79602 0 1318400 -221.79653 -221.79653 -12.832413 -11.855069 -12.493689 -14.14848 -221.79653 0 1318500 -221.79664 -221.79664 -0.72285225 -3.7563159 -1.7685647 3.3563238 -221.79664 0 1318600 -221.79664 -221.79664 -0.28818421 -0.27688879 -0.45749263 -0.13017122 -221.79664 0 1318700 -221.79664 -221.79664 -0.14049181 -0.78673507 0.40298801 -0.037728366 -221.79664 0 1318800 -221.79664 -221.79664 0.0036247938 0.0040148869 0.0037762337 0.0030832609 -221.79664 0 1318900 -221.79664 -221.79664 8.2509018e-06 -2.7656395e-06 -4.6730898e-06 3.2191435e-05 -221.79664 0 1318911 -221.79664 -221.79664 -1.9431036e-06 -4.6297703e-06 -1.2556783e-06 5.6137778e-08 -221.79664 0 Loop time of 5.47619 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.796020073 -221.796643398 -221.796643398 Force two-norm initial, final = 0.374878 4.75248e-08 Force max component initial, final = 0.333709 1.026e-08 Final line search alpha, max atom move = 1 1.026e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.66 | 4.66 | 4.66 | 0.0 | 85.10 Neigh | 0.20966 | 0.20966 | 0.20966 | 0.0 | 3.83 Comm | 0.20699 | 0.20699 | 0.20699 | 0.0 | 3.78 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.02 Other | | 0.3983 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318911 -221.84479 -221.84479 -36.703746 108.85478 -34.234585 -184.73143 -221.84479 0 1319000 -221.84592 -221.84592 -7.0311016 -16.86824 -7.1451246 2.9200598 -221.84592 0 1319100 -221.84595 -221.84595 0.17349721 -1.0755752 1.3124839 0.28358288 -221.84595 0 1319200 -221.84595 -221.84595 0.013553337 -0.015525994 0.18662625 -0.13044025 -221.84595 0 1319300 -221.84595 -221.84595 -0.010174478 -0.010771478 -0.021182985 0.0014310287 -221.84595 0 1319400 -221.84595 -221.84595 0.00055817684 0.0011408419 0.0026795615 -0.0021458729 -221.84595 0 1319468 -221.84595 -221.84595 4.6949593e-05 7.2056865e-05 0.00036038215 -0.00029159023 -221.84595 0 Loop time of 5.88611 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.844792483 -221.845952003 -221.845952003 Force two-norm initial, final = 0.49054 1.04672e-06 Force max component initial, final = 0.40815 7.96163e-07 Final line search alpha, max atom move = 1 7.96163e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8444 | 4.8444 | 4.8444 | 0.0 | 82.30 Neigh | 0.41491 | 0.41491 | 0.41491 | 0.0 | 7.05 Comm | 0.14416 | 0.14416 | 0.14416 | 0.0 | 2.45 Output | 0.020554 | 0.020554 | 0.020554 | 0.0 | 0.35 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.02 Other | | 0.4609 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1319468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319468 -221.90588 -221.90588 -62.541021 122.7911 -55.59384 -254.82032 -221.90588 0 1319500 -221.90756 -221.90756 0.22578648 -4.472842 25.908604 -20.758402 -221.90756 0 1319600 -221.90768 -221.90768 0.36972313 0.23702397 -0.58981386 1.4619593 -221.90768 0 1319700 -221.9077 -221.9077 0.14022321 0.20805173 -0.089014581 0.30163249 -221.9077 0 1319800 -221.9077 -221.9077 -0.1701039 -0.30830152 -0.036717323 -0.16529287 -221.9077 0 1319900 -221.9077 -221.9077 -0.019353377 -0.01632713 -0.027085656 -0.014647345 -221.9077 0 1320000 -221.9077 -221.9077 -0.016312192 -0.0089978044 -0.016587601 -0.023351171 -221.9077 0 1320100 -221.9077 -221.9077 -0.00064884078 -0.0010540578 0.00048878132 -0.0013812458 -221.9077 0 1320183 -221.9077 -221.9077 -0.0092984832 -0.0083205922 -0.010063635 -0.0095112224 -221.9077 0 Loop time of 7.55438 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.905879487 -221.907701437 -221.907701437 Force two-norm initial, final = 0.649893 3.57177e-05 Force max component initial, final = 0.562918 2.22294e-05 Final line search alpha, max atom move = 1 2.22294e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4535 | 6.4535 | 6.4535 | 0.0 | 85.43 Neigh | 0.42128 | 0.42128 | 0.42128 | 0.0 | 5.58 Comm | 0.23356 | 0.23356 | 0.23356 | 0.0 | 3.09 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0015788 | 0.0015788 | 0.0015788 | 0.0 | 0.02 Other | | 0.4442 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 124 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 : 1320183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320183 -221.97682 -221.97682 -71.771204 139.25207 -63.829929 -290.73575 -221.97682 0 1320200 -221.97889 -221.97889 1.9016311 43.145989 3.1266574 -40.567753 -221.97889 0 1320300 -221.97921 -221.97921 -0.83433246 -0.65323896 -1.8992632 0.049504812 -221.97921 0 1320400 -221.97922 -221.97922 0.27827124 0.41034174 -0.083041313 0.5075133 -221.97922 0 1320500 -221.97922 -221.97922 0.13328296 -0.063657831 0.11949015 0.34401657 -221.97922 0 1320600 -221.97922 -221.97922 -0.0050285609 -0.032178685 0.080803668 -0.063710666 -221.97922 0 1320700 -221.97922 -221.97922 0.0033015407 0.02831785 0.018915632 -0.03732886 -221.97922 0 1320800 -221.97922 -221.97922 -6.5763811e-05 -0.0025120714 -0.001023509 0.0033382889 -221.97922 0 1320810 -221.97922 -221.97922 0.00031512821 0.00071344546 0.00067361548 -0.0004416763 -221.97922 0 Loop time of 6.63418 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 = -221.976817749 -221.97921758 -221.97921758 Force two-norm initial, final = 0.740743 3.0016e-06 Force max component initial, final = 0.642136 1.57507e-06 Final line search alpha, max atom move = 1 1.57507e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5939 | 5.5939 | 5.5939 | 0.0 | 84.32 Neigh | 0.42084 | 0.42084 | 0.42084 | 0.0 | 6.34 Comm | 0.15214 | 0.15214 | 0.15214 | 0.0 | 2.29 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.02 Other | | 0.4656 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1320810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320810 -222.05289 -222.05289 -75.774907 138.13002 -57.881875 -307.57287 -222.05289 0 1320900 -222.05556 -222.05556 2.648765 4.1718312 -0.37256464 4.1470285 -222.05556 0 1321000 -222.05562 -222.05562 1.2104949 1.2065467 2.0430092 0.38192885 -222.05562 0 1321100 -222.05562 -222.05562 -0.13587123 -0.80395644 0.12345784 0.27288489 -222.05562 0 1321200 -222.05562 -222.05562 0.018250562 -0.029549715 0.0034196297 0.08088177 -222.05562 0 1321300 -222.05562 -222.05562 0.0029699249 0.0016276833 0.0038919396 0.0033901517 -222.05562 0 1321400 -222.05562 -222.05562 0.0013235881 0.0015062437 0.00062521916 0.0018393015 -222.05562 0 1321500 -222.05562 -222.05562 7.9414731e-05 3.4074437e-05 7.9321325e-05 0.00012484843 -222.05562 0 1321600 -222.05562 -222.05562 -7.5902183e-10 -5.0121983e-13 -3.7685916e-10 -1.8997051e-09 -222.05562 0 1321650 -222.05562 -222.05562 -9.5265614e-10 -1.8480731e-09 -8.2739479e-11 -9.271558e-10 -222.05562 0 Loop time of 8.83623 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.052892205 -222.055624092 -222.055624092 Force two-norm initial, final = 0.771669 6.04384e-12 Force max component initial, final = 0.679176 4.07901e-12 Final line search alpha, max atom move = 1 4.07901e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6695 | 7.6695 | 7.6695 | 0.0 | 86.80 Neigh | 0.42879 | 0.42879 | 0.42879 | 0.0 | 4.85 Comm | 0.23518 | 0.23518 | 0.23518 | 0.0 | 2.66 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.0019417 | 0.0019417 | 0.0019417 | 0.0 | 0.02 Other | | 0.5005 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1321650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321650 -222.12803 -222.12803 -73.517195 141.49468 -61.041946 -301.00432 -222.12803 0 1321700 -222.13058 -222.13058 0.80290581 -14.519631 28.162909 -11.234561 -222.13058 0 1321800 -222.13072 -222.13072 -1.6701699 -1.31114 -3.0376864 -0.66168317 -222.13072 0 1321900 -222.13072 -222.13072 0.12093541 0.45319228 0.32707444 -0.4174605 -222.13072 0 1322000 -222.13072 -222.13072 0.017544904 -0.026211504 -0.078722652 0.15756887 -222.13072 0 1322100 -222.13072 -222.13072 0.003580084 0.001635029 0.00253965 0.0065655728 -222.13072 0 1322200 -222.13072 -222.13072 2.1251812e-05 1.5744677e-06 8.3925869e-05 -2.17449e-05 -222.13072 0 1322300 -222.13072 -222.13072 3.4108251e-06 3.9996985e-06 4.7506145e-06 1.4821622e-06 -222.13072 0 1322400 -222.13072 -222.13072 1.1949283e-07 1.4080601e-07 1.1452546e-07 1.0314703e-07 -222.13072 0 1322498 -222.13072 -222.13072 -4.3101333e-09 -4.1838435e-09 -5.8069464e-09 -2.93961e-09 -222.13072 0 Loop time of 8.75581 on 1 procs for 848 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.128033351 -222.130718451 -222.130718451 Force two-norm initial, final = 0.762647 1.72384e-11 Force max component initial, final = 0.664523 1.28189e-11 Final line search alpha, max atom move = 1 1.28189e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7077 | 7.7077 | 7.7077 | 0.0 | 88.03 Neigh | 0.32876 | 0.32876 | 0.32876 | 0.0 | 3.75 Comm | 0.29062 | 0.29062 | 0.29062 | 0.0 | 3.32 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.001724 | 0.001724 | 0.001724 | 0.0 | 0.02 Other | | 0.4268 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 106 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 : 1322498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322498 -222.19538 -222.19538 -64.705299 135.16027 -60.92977 -268.34639 -222.19538 0 1322500 -222.19554 -222.19554 -32.286248 -47.941036 -39.731815 -9.1858938 -222.19554 0 1322600 -222.19754 -222.19754 -1.3107871 0.73766877 -0.24463008 -4.4254 -222.19754 0 1322700 -222.19757 -222.19757 -0.24708735 -0.44781345 -0.18619536 -0.10725323 -222.19757 0 1322800 -222.19757 -222.19757 0.032370161 0.059782287 -0.094051605 0.1313798 -222.19757 0 1322900 -222.19757 -222.19757 0.051887437 0.1904016 -0.14864935 0.11391007 -222.19757 0 1323000 -222.19757 -222.19757 -7.6904116e-05 0.00013860485 3.4425495e-05 -0.00040374269 -222.19757 0 1323100 -222.19757 -222.19757 -3.1354423e-07 -1.7134769e-06 5.5296673e-07 2.1987751e-07 -222.19757 0 1323200 -222.19757 -222.19757 1.2203157e-08 3.9248719e-08 -2.1531056e-08 1.8891808e-08 -222.19757 0 1323227 -222.19757 -222.19757 1.1471197e-07 9.8458826e-08 1.307839e-07 1.1489319e-07 -222.19757 0 Loop time of 7.65046 on 1 procs for 729 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.195376398 -222.197568506 -222.197568506 Force two-norm initial, final = 0.691153 4.41722e-10 Force max component initial, final = 0.5923 2.88656e-10 Final line search alpha, max atom move = 1 2.88656e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2361 | 6.2361 | 6.2361 | 0.0 | 81.51 Neigh | 0.53851 | 0.53851 | 0.53851 | 0.0 | 7.04 Comm | 0.21309 | 0.21309 | 0.21309 | 0.0 | 2.79 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0218 | 0.0218 | 0.0218 | 0.0 | 0.28 Other | | 0.6406 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1323227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323227 -222.2476 -222.2476 -35.598542 148.45749 -53.248761 -202.00436 -222.2476 0 1323300 -222.24886 -222.24886 8.4112763 10.626909 0.16863536 14.438285 -222.24886 0 1323400 -222.24891 -222.24891 0.10196741 0.083668697 0.015606377 0.20662716 -222.24891 0 1323500 -222.24891 -222.24891 0.67347243 0.66741717 1.0121072 0.34089289 -222.24891 0 1323600 -222.24891 -222.24891 0.0040238841 -0.02899453 -0.019819381 0.060885563 -222.24891 0 1323700 -222.24891 -222.24891 0.046729833 0.023503174 0.10100022 0.01568611 -222.24891 0 1323729 -222.24891 -222.24891 -0.0087146733 0.011331762 -0.018676912 -0.018798869 -222.24891 0 Loop time of 5.36449 on 1 procs for 502 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.247604358 -222.248908553 -222.248908553 Force two-norm initial, final = 0.575725 7.84138e-05 Force max component initial, final = 0.445787 4.14916e-05 Final line search alpha, max atom move = 1 4.14916e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4797 | 4.4797 | 4.4797 | 0.0 | 83.51 Neigh | 0.47927 | 0.47927 | 0.47927 | 0.0 | 8.93 Comm | 0.18763 | 0.18763 | 0.18763 | 0.0 | 3.50 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.02 Other | | 0.2167 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 107 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 : 1323729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323729 -222.2778 -222.2778 -48.709353 58.308701 -60.885339 -143.55142 -222.2778 0 1323800 -222.27835 -222.27835 1.9524183 2.1767796 0.46560864 3.2148666 -222.27835 0 1323900 -222.27837 -222.27837 -0.019496226 -0.002337594 -0.066488338 0.010337255 -222.27837 0 1324000 -222.27837 -222.27837 -0.0049695571 0.021749543 -0.0058132603 -0.030844954 -222.27837 0 1324100 -222.27837 -222.27837 0.0021258 0.0036390151 0.0010758679 0.001662517 -222.27837 0 1324200 -222.27837 -222.27837 1.6886644e-07 -3.004049e-07 5.9706494e-07 2.0993929e-07 -222.27837 0 1324300 -222.27837 -222.27837 1.326734e-08 6.6838156e-08 -8.3325967e-08 5.6289832e-08 -222.27837 0 1324400 -222.27837 -222.27837 3.6946077e-09 2.3913414e-09 1.3655238e-09 7.3269581e-09 -222.27837 0 1324463 -222.27837 -222.27837 -7.5456952e-10 -2.7723078e-10 -2.0607139e-09 7.4236134e-11 -222.27837 0 Loop time of 7.52435 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 = -222.277796912 -222.278369746 -222.278369746 Force two-norm initial, final = 0.373858 4.90057e-12 Force max component initial, final = 0.31676 4.5471e-12 Final line search alpha, max atom move = 1 4.5471e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6412 | 6.6412 | 6.6412 | 0.0 | 88.26 Neigh | 0.26219 | 0.26219 | 0.26219 | 0.0 | 3.48 Comm | 0.17032 | 0.17032 | 0.17032 | 0.0 | 2.26 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.0014758 | 0.0014758 | 0.0014758 | 0.0 | 0.02 Other | | 0.449 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 1324463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324463 -222.28098 -222.28098 -15.961381 13.414902 -27.735617 -33.563429 -222.28098 0 1324500 -222.28105 -222.28105 -4.7484261 -2.5474797 -6.0878008 -5.6099977 -222.28105 0 1324600 -222.28105 -222.28105 -1.5743906 -1.0040067 -1.6766767 -2.0424884 -222.28105 0 1324700 -222.28106 -222.28106 -0.17710132 0.89139457 -0.099320248 -1.3233783 -222.28106 0 1324800 -222.28106 -222.28106 -1.0964035 -1.5941399 -1.1032958 -0.5917749 -222.28106 0 1324900 -222.28106 -222.28106 0.07367402 0.28401992 0.12260407 -0.18560193 -222.28106 0 1325000 -222.28106 -222.28106 0.021941784 0.06266477 0.049309499 -0.046148915 -222.28106 0 1325073 -222.28106 -222.28106 -0.00014136858 -0.00022968108 -0.0010412275 0.00084680281 -222.28106 0 Loop time of 6.19946 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 = -222.280980506 -222.281059182 -222.281059182 Force two-norm initial, final = 0.103061 6.92454e-06 Force max component initial, final = 0.0740517 2.29729e-06 Final line search alpha, max atom move = 1 2.29729e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3582 | 5.3582 | 5.3582 | 0.0 | 86.43 Neigh | 0.22945 | 0.22945 | 0.22945 | 0.0 | 3.70 Comm | 0.22543 | 0.22543 | 0.22543 | 0.0 | 3.64 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0012336 | 0.0012336 | 0.0012336 | 0.0 | 0.02 Other | | 0.3849 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 1325073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325073 -222.25542 -222.25542 45.841853 23.800882 -13.878174 127.60285 -222.25542 0 1325100 -222.2558 -222.2558 -14.447378 -5.6628355 -26.685692 -10.993608 -222.2558 0 1325200 -222.25587 -222.25587 2.419965 2.0048622 2.7515664 2.5034665 -222.25587 0 1325300 -222.25589 -222.25589 0.25186547 2.7507454 -0.17049674 -1.8246522 -222.25589 0 1325400 -222.25589 -222.25589 0.98262948 0.61041213 0.96432572 1.3731506 -222.25589 0 1325500 -222.25589 -222.25589 -0.011129044 -0.018453874 -0.0031578222 -0.011775436 -222.25589 0 1325600 -222.25589 -222.25589 -0.0010193215 -0.0093504851 0.010396129 -0.0041036082 -222.25589 0 1325634 -222.25589 -222.25589 -0.00040479927 0.00027210518 -0.001331945 -0.00015455796 -222.25589 0 Loop time of 6.05363 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.255418406 -222.255887845 -222.255887845 Force two-norm initial, final = 0.29493 3.66701e-06 Force max component initial, final = 0.281522 2.93899e-06 Final line search alpha, max atom move = 1 2.93899e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.039 | 5.039 | 5.039 | 0.0 | 83.24 Neigh | 0.41077 | 0.41077 | 0.41077 | 0.0 | 6.79 Comm | 0.18308 | 0.18308 | 0.18308 | 0.0 | 3.02 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.021399 | 0.021399 | 0.021399 | 0.0 | 0.35 Other | | 0.3992 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325634 -222.20274 -222.20274 66.109867 -38.826874 0.17980153 236.97667 -222.20274 0 1325700 -222.2042 -222.2042 -0.30284531 2.3427802 -4.0940733 0.84275715 -222.2042 0 1325800 -222.20423 -222.20423 0.012099656 0.054568195 -0.011058626 -0.0072106013 -222.20423 0 1325900 -222.20423 -222.20423 -0.034860992 -0.031266559 -0.030497384 -0.042819033 -222.20423 0 1326000 -222.20423 -222.20423 -0.002076353 -0.016103733 0.0055443079 0.0043303664 -222.20423 0 1326100 -222.20423 -222.20423 -0.0070210563 0.0055195466 -0.002381299 -0.024201416 -222.20423 0 1326103 -222.20423 -222.20423 0.006273163 0.0020365636 0.011024265 0.0057586604 -222.20423 0 Loop time of 4.94556 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.202740695 -222.204230704 -222.204230704 Force two-norm initial, final = 0.542877 2.84761e-05 Force max component initial, final = 0.522886 2.43283e-05 Final line search alpha, max atom move = 1 2.43283e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3726 | 4.3726 | 4.3726 | 0.0 | 88.41 Neigh | 0.21856 | 0.21856 | 0.21856 | 0.0 | 4.42 Comm | 0.11588 | 0.11588 | 0.11588 | 0.0 | 2.34 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.02 Other | | 0.2375 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1326103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326103 -222.12817 -222.12817 75.589474 -83.35604 0.85268487 309.27178 -222.12817 0 1326200 -222.13082 -222.13082 0.70243921 -7.8727707 3.8080518 6.1720365 -222.13082 0 1326300 -222.13086 -222.13086 0.4213694 0.24990943 0.41720854 0.59699023 -222.13086 0 1326400 -222.13086 -222.13086 0.59073411 1.1861826 0.68636375 -0.10034397 -222.13086 0 1326500 -222.13086 -222.13086 -0.76731465 -0.98794925 -0.48969564 -0.82429906 -222.13086 0 1326600 -222.13086 -222.13086 0.0026103473 0.018319741 0.021781356 -0.032270055 -222.13086 0 1326700 -222.13086 -222.13086 0.0074473661 0.0090372232 0.011852751 0.0014521237 -222.13086 0 1326800 -222.13086 -222.13086 -0.00023286571 -0.00070673642 -0.00056963612 0.00057777541 -222.13086 0 1326895 -222.13086 -222.13086 1.4461722e-08 -1.8476983e-06 1.0850315e-06 8.0605194e-07 -222.13086 0 Loop time of 8.24625 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 = -222.128174902 -222.130861418 -222.130861418 Force two-norm initial, final = 0.725562 5.64521e-09 Force max component initial, final = 0.682519 4.07918e-09 Final line search alpha, max atom move = 1 4.07918e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1218 | 7.1218 | 7.1218 | 0.0 | 86.36 Neigh | 0.43503 | 0.43503 | 0.43503 | 0.0 | 5.28 Comm | 0.15767 | 0.15767 | 0.15767 | 0.0 | 1.91 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.021942 | 0.021942 | 0.021942 | 0.0 | 0.27 Other | | 0.5095 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1326895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326895 -222.03901 -222.03901 85.422434 -125.96653 9.5217676 372.71207 -222.03901 0 1326900 -222.04149 -222.04149 5.0086974 97.170102 -79.744381 -2.3996284 -222.04149 0 1327000 -222.04277 -222.04277 5.7915912 6.1836394 12.949879 -1.7587451 -222.04277 0 1327100 -222.04278 -222.04278 0.085379638 -0.15763676 0.33463718 0.079138488 -222.04278 0 1327200 -222.04278 -222.04278 -0.23633645 -0.4129243 -0.025003248 -0.2710818 -222.04278 0 1327300 -222.04278 -222.04278 -0.0045136221 0.00083478137 -0.00037563865 -0.014000009 -222.04278 0 1327400 -222.04278 -222.04278 -0.013369616 -0.0051435016 -0.032806475 -0.0021588726 -222.04278 0 1327465 -222.04278 -222.04278 -0.0025969167 -0.002520848 -0.00078924542 -0.0044806568 -222.04278 0 Loop time of 6.00357 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.03900535 -222.042779676 -222.042779676 Force two-norm initial, final = 0.890236 1.15294e-05 Force max component initial, final = 0.822686 9.88851e-06 Final line search alpha, max atom move = 1 9.88851e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0027 | 5.0027 | 5.0027 | 0.0 | 83.33 Neigh | 0.36853 | 0.36853 | 0.36853 | 0.0 | 6.14 Comm | 0.08752 | 0.08752 | 0.08752 | 0.0 | 1.46 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.00 Modify | 0.021464 | 0.021464 | 0.021464 | 0.0 | 0.36 Other | | 0.5232 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1327465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327465 -221.94471 -221.94471 78.699233 -159.80706 11.684969 384.21979 -221.94471 0 1327500 -221.94856 -221.94856 8.2377969 14.316268 1.0147458 9.3823772 -221.94856 0 1327600 -221.94882 -221.94882 2.034745 0.83917166 2.1968412 3.0682223 -221.94882 0 1327700 -221.94883 -221.94883 0.21838194 0.82000713 0.42420233 -0.58906365 -221.94883 0 1327800 -221.94883 -221.94883 0.009540574 -0.087422095 -0.048573762 0.16461758 -221.94883 0 1327900 -221.94883 -221.94883 -0.06594104 -0.13382155 -0.062227668 -0.0017739081 -221.94883 0 1328000 -221.94883 -221.94883 -0.019856604 -0.022503946 0.0078714746 -0.044937342 -221.94883 0 1328100 -221.94883 -221.94883 -0.00034115444 -0.0017694155 0.0015230146 -0.00077706238 -221.94883 0 1328189 -221.94883 -221.94883 -7.6042657e-06 0.0001583055 0.00016540905 -0.00034652735 -221.94883 0 Loop time of 7.53401 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.944705901 -221.94882727 -221.94882727 Force two-norm initial, final = 0.942202 9.43197e-07 Force max component initial, final = 0.848283 7.64932e-07 Final line search alpha, max atom move = 1 7.64932e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5135 | 6.5135 | 6.5135 | 0.0 | 86.45 Neigh | 0.32236 | 0.32236 | 0.32236 | 0.0 | 4.28 Comm | 0.1139 | 0.1139 | 0.1139 | 0.0 | 1.51 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0014603 | 0.0014603 | 0.0014603 | 0.0 | 0.02 Other | | 0.5825 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1328189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328189 -221.99473 -221.99473 -47.460337 -1.9166008 51.675176 -192.13958 -221.99473 0 1328200 -221.99556 -221.99556 -4.8469114 -5.9856524 5.0512807 -13.606362 -221.99556 0 1328300 -221.99574 -221.99574 -2.7121514 -0.85684878 -3.2026148 -4.0769905 -221.99574 0 1328400 -221.99575 -221.99575 -1.2535326 -0.90973481 -2.2641797 -0.58668324 -221.99575 0 1328500 -221.99577 -221.99577 -0.14696745 -1.4882187 1.0576086 -0.010292345 -221.99577 0 1328600 -221.99577 -221.99577 0.0044948625 -0.020665828 0.043676913 -0.0095264982 -221.99577 0 1328700 -221.99577 -221.99577 0.00078627743 0.0010626822 0.00046620286 0.00082994723 -221.99577 0 1328800 -221.99577 -221.99577 2.1160787e-06 1.3157275e-06 2.8976123e-06 2.1348963e-06 -221.99577 0 1328900 -221.99577 -221.99577 9.9564819e-10 8.7778836e-09 3.7380983e-09 -9.5290373e-09 -221.99577 0 1329000 -221.99577 -221.99577 -9.4769033e-10 -2.4646508e-09 -5.3971733e-10 1.6129715e-10 -221.99577 0 1329010 -221.99577 -221.99577 -4.0303043e-11 1.8110266e-10 1.5936379e-10 -4.6137557e-10 -221.99577 0 Loop time of 8.44873 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.9947251 -221.995766667 -221.995766667 Force two-norm initial, final = 0.45047 1.44582e-12 Force max component initial, final = 0.424303 1.01893e-12 Final line search alpha, max atom move = 1 1.01893e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3937 | 7.3937 | 7.3937 | 0.0 | 87.51 Neigh | 0.28459 | 0.28459 | 0.28459 | 0.0 | 3.37 Comm | 0.16985 | 0.16985 | 0.16985 | 0.0 | 2.01 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0016308 | 0.0016308 | 0.0016308 | 0.0 | 0.02 Other | | 0.5986 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329010 -221.90376 -221.90376 79.691331 -155.78034 28.951557 365.90278 -221.90376 0 1329100 -221.90739 -221.90739 -5.9506545 -15.570259 4.8345625 -7.1162674 -221.90739 0 1329200 -221.90748 -221.90748 -0.27398777 0.85860118 -1.3369395 -0.34362494 -221.90748 0 1329300 -221.90748 -221.90748 -0.81171054 -0.72482221 -1.2444606 -0.46584883 -221.90748 0 1329400 -221.90748 -221.90748 -0.21982206 -0.40352683 -0.11015955 -0.14577981 -221.90748 0 1329500 -221.90748 -221.90748 -0.17277873 -0.15450032 -0.17593049 -0.18790539 -221.90748 0 1329600 -221.90748 -221.90748 -0.24248947 -0.31868108 -0.13241139 -0.27637593 -221.90748 0 1329700 -221.90748 -221.90748 -0.14953205 0.0095412738 -0.25652692 -0.20161052 -221.90748 0 1329800 -221.90748 -221.90748 -0.070310237 0.0063871626 -0.10211736 -0.11520051 -221.90748 0 1329900 -221.90748 -221.90748 0.00028186369 -3.7282724e-05 0.0039355615 -0.0030526877 -221.90748 0 1330000 -221.90748 -221.90748 3.783898e-05 5.0500583e-05 -0.00019020315 0.00025321951 -221.90748 0 1330033 -221.90748 -221.90748 -7.1304017e-06 -5.9630153e-06 -1.9213266e-05 3.785076e-06 -221.90748 0 Loop time of 10.5548 on 1 procs for 1023 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.903755585 -221.90748166 -221.90748166 Force two-norm initial, final = 0.902343 4.6151e-08 Force max component initial, final = 0.807912 4.24283e-08 Final line search alpha, max atom move = 1 4.24283e-08 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1304 | 9.1304 | 9.1304 | 0.0 | 86.50 Neigh | 0.4363 | 0.4363 | 0.4363 | 0.0 | 4.13 Comm | 0.28501 | 0.28501 | 0.28501 | 0.0 | 2.70 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.022472 | 0.022472 | 0.022472 | 0.0 | 0.21 Other | | 0.6803 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1330033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330033 -221.81957 -221.81957 90.332296 -135.81869 33.195022 373.62056 -221.81957 0 1330100 -221.82306 -221.82306 -1.30246 -1.7355724 -2.1958566 0.024049025 -221.82306 0 1330200 -221.82316 -221.82316 -0.19442789 -0.25368122 -0.038409782 -0.29119266 -221.82316 0 1330300 -221.82316 -221.82316 -0.29481945 -0.47764367 -0.2793124 -0.12750228 -221.82316 0 1330400 -221.82316 -221.82316 -0.00011930184 -0.0008659537 -0.0005019658 0.001010014 -221.82316 0 1330493 -221.82316 -221.82316 -0.00016197528 -0.00017033972 -0.00016081347 -0.00015477265 -221.82316 0 Loop time of 4.84567 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.819568919 -221.823163729 -221.823163729 Force two-norm initial, final = 0.901658 7.30519e-07 Force max component initial, final = 0.825143 3.76371e-07 Final line search alpha, max atom move = 1 3.76371e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1763 | 4.1763 | 4.1763 | 0.0 | 86.19 Neigh | 0.24748 | 0.24748 | 0.24748 | 0.0 | 5.11 Comm | 0.16433 | 0.16433 | 0.16433 | 0.0 | 3.39 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.02 Other | | 0.2564 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330493 -221.74418 -221.74418 82.142122 -123.03723 30.717204 338.74639 -221.74418 0 1330500 -221.74615 -221.74615 -14.868527 -20.584326 -9.1075072 -14.91375 -221.74615 0 1330600 -221.74707 -221.74707 1.5665084 15.24112 -5.8044743 -4.7371204 -221.74707 0 1330700 -221.74709 -221.74709 -0.20887823 -0.27930039 -0.016317282 -0.33101703 -221.74709 0 1330800 -221.74709 -221.74709 -0.21911546 -0.36460264 -0.57667862 0.28393489 -221.74709 0 1330900 -221.74709 -221.74709 0.051068906 0.29784165 -0.038756236 -0.1058787 -221.74709 0 1331000 -221.74709 -221.74709 0.21230001 0.17014714 0.27325356 0.19349934 -221.74709 0 1331100 -221.74709 -221.74709 0.00072530397 -0.1087872 -6.3720777e-05 0.11102683 -221.74709 0 1331122 -221.74709 -221.74709 -0.0084079232 -0.013606371 -0.012390903 0.00077350353 -221.74709 0 Loop time of 6.64123 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 = -221.744181929 -221.747094244 -221.747094244 Force two-norm initial, final = 0.817406 4.92699e-05 Force max component initial, final = 0.748319 3.00701e-05 Final line search alpha, max atom move = 1 3.00701e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7905 | 5.7905 | 5.7905 | 0.0 | 87.19 Neigh | 0.39145 | 0.39145 | 0.39145 | 0.0 | 5.89 Comm | 0.14359 | 0.14359 | 0.14359 | 0.0 | 2.16 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.02 Other | | 0.3141 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 1331122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331122 -221.68028 -221.68028 70.275608 -104.33901 26.611765 288.55407 -221.68028 0 1331200 -221.68234 -221.68234 -0.40613796 9.922168 -10.619031 -0.52155092 -221.68234 0 1331300 -221.68237 -221.68237 3.5546768 1.7000041 3.322774 5.6412522 -221.68237 0 1331400 -221.68238 -221.68238 0.065683073 -0.24082607 -0.39881391 0.8366892 -221.68238 0 1331500 -221.68238 -221.68238 0.14791412 -0.38120914 0.17994459 0.6450069 -221.68238 0 1331600 -221.68238 -221.68238 0.0021845841 -0.038863792 0.010114536 0.035303008 -221.68238 0 1331700 -221.68238 -221.68238 -0.00011479724 -0.0010174458 0.0001664451 0.00050660901 -221.68238 0 1331800 -221.68238 -221.68238 -0.00010875529 -7.1956419e-05 -0.00016400466 -9.03048e-05 -221.68238 0 1331900 -221.68238 -221.68238 -4.3099101e-10 -3.7169394e-10 -3.6043994e-09 2.6831203e-09 -221.68238 0 1331918 -221.68238 -221.68238 -2.3266179e-08 -2.9773462e-08 -2.0045613e-08 -1.9979461e-08 -221.68238 0 Loop time of 8.26973 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.680280643 -221.682375472 -221.682375472 Force two-norm initial, final = 0.695948 1.24631e-10 Force max component initial, final = 0.637596 6.5811e-11 Final line search alpha, max atom move = 1 6.5811e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.014 | 7.014 | 7.014 | 0.0 | 84.82 Neigh | 0.42421 | 0.42421 | 0.42421 | 0.0 | 5.13 Comm | 0.18599 | 0.18599 | 0.18599 | 0.0 | 2.25 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0015969 | 0.0015969 | 0.0015969 | 0.0 | 0.02 Other | | 0.6436 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331918 -221.62979 -221.62979 55.92645 -81.501266 21.479803 227.80081 -221.62979 0 1332000 -221.63107 -221.63107 -2.3178541 -3.834212 -5.9884405 2.8690901 -221.63107 0 1332100 -221.63109 -221.63109 0.060777376 0.75052245 -0.9283326 0.36014227 -221.63109 0 1332200 -221.63109 -221.63109 0.042012369 0.018772405 0.057394959 0.049869743 -221.63109 0 1332300 -221.63109 -221.63109 0.0028915971 0.02446532 0.033945697 -0.049736226 -221.63109 0 1332400 -221.63109 -221.63109 0.0012018907 -0.0025637867 -0.0027166992 0.008886158 -221.63109 0 1332500 -221.63109 -221.63109 0.00036747246 0.00034928542 0.00036994689 0.00038318507 -221.63109 0 1332600 -221.63109 -221.63109 6.290217e-05 0.00014158923 0.0001306221 -8.3504819e-05 -221.63109 0 1332700 -221.63109 -221.63109 6.4284322e-09 3.5892731e-08 -2.0621039e-08 4.0136041e-09 -221.63109 0 1332800 -221.63109 -221.63109 -1.2697622e-08 7.7920905e-09 -3.7972826e-08 -7.91213e-09 -221.63109 0 1332886 -221.63109 -221.63109 1.2118136e-10 -5.333078e-10 2.3311181e-09 -1.4342662e-09 -221.63109 0 Loop time of 9.82992 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.629785094 -221.631085561 -221.631085561 Force two-norm initial, final = 0.548832 6.43626e-12 Force max component initial, final = 0.503461 5.15261e-12 Final line search alpha, max atom move = 1 5.15261e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.651 | 8.651 | 8.651 | 0.0 | 88.01 Neigh | 0.2179 | 0.2179 | 0.2179 | 0.0 | 2.22 Comm | 0.24023 | 0.24023 | 0.24023 | 0.0 | 2.44 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.022325 | 0.022325 | 0.022325 | 0.0 | 0.23 Other | | 0.6981 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1332886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332886 -221.59389 -221.59389 40.002045 -56.061543 15.714428 160.35325 -221.59389 0 1332900 -221.59442 -221.59442 -47.345819 -21.297697 -69.815998 -50.923761 -221.59442 0 1333000 -221.59454 -221.59454 0.5313878 0.50902068 3.4090374 -2.3238947 -221.59454 0 1333100 -221.59454 -221.59454 -0.27331786 -0.34387181 -0.33695556 -0.13912622 -221.59454 0 1333200 -221.59454 -221.59454 0.11918633 0.24878497 0.142011 -0.033236972 -221.59454 0 1333300 -221.59454 -221.59454 0.0097479328 0.012866101 0.032214769 -0.015837072 -221.59454 0 1333379 -221.59454 -221.59454 -0.00094557998 -0.00058296916 -0.00076390002 -0.0014898708 -221.59454 0 Loop time of 5.18026 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.593892855 -221.594539589 -221.594539589 Force two-norm initial, final = 0.385504 5.27121e-06 Force max component initial, final = 0.354457 3.29323e-06 Final line search alpha, max atom move = 1 3.29323e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5362 | 4.5362 | 4.5362 | 0.0 | 87.57 Neigh | 0.24591 | 0.24591 | 0.24591 | 0.0 | 4.75 Comm | 0.10401 | 0.10401 | 0.10401 | 0.0 | 2.01 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.021364 | 0.021364 | 0.021364 | 0.0 | 0.41 Other | | 0.2726 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333379 -221.57459 -221.57459 21.53545 -39.697664 1.0820222 103.22199 -221.57459 0 1333400 -221.57479 -221.57479 -17.277764 -12.769232 -18.084574 -20.979487 -221.57479 0 1333500 -221.57481 -221.57481 0.6544 -1.4379649 2.1031576 1.2980073 -221.57481 0 1333600 -221.57481 -221.57481 0.065456979 0.16192338 0.096507826 -0.062060273 -221.57481 0 1333700 -221.57481 -221.57481 -0.0011124951 -0.0053636832 -0.001752174 0.0037783718 -221.57481 0 1333782 -221.57481 -221.57481 7.1854501e-05 -0.00092949269 0.0021438981 -0.00099884193 -221.57481 0 Loop time of 4.15914 on 1 procs for 403 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.574590503 -221.574813322 -221.574813322 Force two-norm initial, final = 0.248417 5.64602e-06 Force max component initial, final = 0.228198 4.73991e-06 Final line search alpha, max atom move = 1 4.73991e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5907 | 3.5907 | 3.5907 | 0.0 | 86.33 Neigh | 0.18568 | 0.18568 | 0.18568 | 0.0 | 4.46 Comm | 0.13607 | 0.13607 | 0.13607 | 0.0 | 3.27 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.02 Other | | 0.2458 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333782 -221.57209 -221.57209 16.662144 9.771216 5.3548638 34.860352 -221.57209 0 1333800 -221.57213 -221.57213 4.2490479 -0.31412513 11.384038 1.677231 -221.57213 0 1333900 -221.57214 -221.57214 -0.080228489 -0.75914968 -0.12167363 0.64013784 -221.57214 0 1334000 -221.57214 -221.57214 0.061965275 0.05893604 0.043933304 0.083026482 -221.57214 0 1334100 -221.57214 -221.57214 0.19516969 0.04351825 0.1725051 0.36948573 -221.57214 0 1334200 -221.57214 -221.57214 0.03209512 0.13078148 -0.021458797 -0.013037321 -221.57214 0 1334300 -221.57214 -221.57214 -4.9620021e-06 -0.026146836 0.054811208 -0.028679258 -221.57214 0 1334400 -221.57214 -221.57214 0.0027772289 -0.03517201 0.0090166664 0.034487031 -221.57214 0 1334500 -221.57214 -221.57214 -0.0033493576 -0.0036393148 -0.0034839305 -0.0029248277 -221.57214 0 1334537 -221.57214 -221.57214 9.8251955e-05 0.00032666027 -0.00046253052 0.00043062611 -221.57214 0 Loop time of 7.55204 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 = -221.57209347 -221.572139735 -221.572139735 Force two-norm initial, final = 0.0826144 2.05513e-06 Force max component initial, final = 0.077073 1.02266e-06 Final line search alpha, max atom move = 1 1.02266e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8124 | 6.8124 | 6.8124 | 0.0 | 90.21 Neigh | 0.077899 | 0.077899 | 0.077899 | 0.0 | 1.03 Comm | 0.20936 | 0.20936 | 0.20936 | 0.0 | 2.77 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0015345 | 0.0015345 | 0.0015345 | 0.0 | 0.02 Other | | 0.4506 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334537 -221.58561 -221.58561 -7.5749518 33.074791 0.51738359 -56.31703 -221.58561 0 1334600 -221.5857 -221.5857 0.101464 -1.2126457 0.32532838 1.1917093 -221.5857 0 1334700 -221.5857 -221.5857 1.3556387 0.28580665 1.4347618 2.3463476 -221.5857 0 1334800 -221.5857 -221.5857 -0.13743665 -0.76439152 0.026327084 0.32575447 -221.5857 0 1334900 -221.5857 -221.5857 -0.52466102 -0.32674018 -1.0424314 -0.20481145 -221.5857 0 1335000 -221.5857 -221.5857 0.034592787 0.066469065 0.019048429 0.018260866 -221.5857 0 1335094 -221.5857 -221.5857 0.00031946677 -0.0091853211 0.004821744 0.0053219774 -221.5857 0 Loop time of 5.63438 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 = -221.585612761 -221.585701009 -221.585701009 Force two-norm initial, final = 0.147273 2.58353e-05 Force max component initial, final = 0.124517 2.03074e-05 Final line search alpha, max atom move = 1 2.03074e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9656 | 4.9656 | 4.9656 | 0.0 | 88.13 Neigh | 0.13316 | 0.13316 | 0.13316 | 0.0 | 2.36 Comm | 0.16141 | 0.16141 | 0.16141 | 0.0 | 2.86 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.02 Other | | 0.3728 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335094 -221.6151 -221.6151 -24.700281 57.579809 -6.2890837 -125.39157 -221.6151 0 1335100 -221.61538 -221.61538 -17.952791 -26.093964 -40.071785 12.307377 -221.61538 0 1335200 -221.61552 -221.61552 -0.39585229 -0.33760703 -0.47243431 -0.37751553 -221.61552 0 1335300 -221.61552 -221.61552 0.11089756 0.07697949 -0.14124008 0.39695326 -221.61552 0 1335400 -221.61552 -221.61552 -0.016238701 -0.086261957 0.068404156 -0.030858303 -221.61552 0 1335500 -221.61552 -221.61552 -0.0010699732 -0.0033793045 -0.0038566023 0.0040259873 -221.61552 0 1335600 -221.61552 -221.61552 -0.00053128919 0.012253004 -0.0099596141 -0.0038872579 -221.61552 0 1335700 -221.61552 -221.61552 -3.5236341e-06 -2.7641065e-05 -2.3013868e-05 4.0084031e-05 -221.61552 0 1335800 -221.61552 -221.61552 -9.3929393e-07 -1.3165256e-06 -1.0829451e-06 -4.1841111e-07 -221.61552 0 1335900 -221.61552 -221.61552 -2.7190181e-08 -2.6680991e-08 -7.152214e-08 1.6632588e-08 -221.61552 0 1335925 -221.61552 -221.61552 -5.8529033e-09 -1.8715068e-08 -1.0426447e-09 2.1990031e-09 -221.61552 0 Loop time of 8.44066 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 = -221.615098056 -221.615519932 -221.615519932 Force two-norm initial, final = 0.311862 4.27911e-11 Force max component initial, final = 0.277233 4.13715e-11 Final line search alpha, max atom move = 1 4.13715e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2299 | 7.2299 | 7.2299 | 0.0 | 85.66 Neigh | 0.23237 | 0.23237 | 0.23237 | 0.0 | 2.75 Comm | 0.27154 | 0.27154 | 0.27154 | 0.0 | 3.22 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0017157 | 0.0017157 | 0.0017157 | 0.0 | 0.02 Other | | 0.7048 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1335925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335925 -221.65956 -221.65956 -33.363139 87.94036 -16.995696 -171.03408 -221.65956 0 1336000 -221.66043 -221.66043 0.34925507 1.8257453 -1.0094755 0.23149536 -221.66043 0 1336100 -221.66044 -221.66044 -0.30832095 0.28406467 -0.67286776 -0.53615976 -221.66044 0 1336200 -221.66044 -221.66044 0.08924395 0.04702284 0.31467861 -0.093969606 -221.66044 0 1336300 -221.66044 -221.66044 -0.0010634637 0.013978969 -0.021440984 0.0042716236 -221.66044 0 1336400 -221.66044 -221.66044 0.0043897906 -0.00041690739 0.0088553444 0.0047309348 -221.66044 0 1336486 -221.66044 -221.66044 -1.4953225e-07 2.9538922e-07 -3.1535721e-06 2.4095861e-06 -221.66044 0 Loop time of 5.74613 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.659564671 -221.660439145 -221.660439145 Force two-norm initial, final = 0.436987 7.68117e-08 Force max component initial, final = 0.378114 1.5135e-08 Final line search alpha, max atom move = 1 1.5135e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0969 | 5.0969 | 5.0969 | 0.0 | 88.70 Neigh | 0.20848 | 0.20848 | 0.20848 | 0.0 | 3.63 Comm | 0.13391 | 0.13391 | 0.13391 | 0.0 | 2.33 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.02 Other | | 0.3055 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 52 Dangerous builds = 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 : 1336486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336486 -221.7186 -221.7186 -62.058133 100.75422 -33.839678 -253.08894 -221.7186 0 1336500 -221.72007 -221.72007 1.9859443 -15.643923 24.517411 -2.9156548 -221.72007 0 1336600 -221.7204 -221.7204 -2.7311585 -3.7295134 -7.7838776 3.3199154 -221.7204 0 1336700 -221.72042 -221.72042 0.45971856 -0.28592773 2.1075685 -0.44248511 -221.72042 0 1336800 -221.72042 -221.72042 0.083251064 -0.7934474 -0.51975497 1.5629556 -221.72042 0 1336900 -221.72042 -221.72042 -0.066564881 -0.051259169 -0.10113428 -0.047301195 -221.72042 0 1337000 -221.72042 -221.72042 -0.013417895 0.017610198 -0.073778447 0.015914564 -221.72042 0 1337100 -221.72042 -221.72042 -0.0034964646 0.012361903 -0.00024002839 -0.022611269 -221.72042 0 1337200 -221.72042 -221.72042 0.0011529661 -0.011613908 -0.012538369 0.027611175 -221.72042 0 1337267 -221.72042 -221.72042 0.00026791193 0.00040191693 0.00017148388 0.00023033497 -221.72042 0 Loop time of 8.0762 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 = -221.718602222 -221.720418386 -221.720418386 Force two-norm initial, final = 0.61987 1.73031e-06 Force max component initial, final = 0.559451 8.88122e-07 Final line search alpha, max atom move = 1 8.88122e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8933 | 6.8933 | 6.8933 | 0.0 | 85.35 Neigh | 0.34585 | 0.34585 | 0.34585 | 0.0 | 4.28 Comm | 0.22123 | 0.22123 | 0.22123 | 0.0 | 2.74 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0015645 | 0.0015645 | 0.0015645 | 0.0 | 0.02 Other | | 0.614 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1337267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337267 -221.79133 -221.79133 -75.274578 118.16614 -38.653872 -305.33601 -221.79133 0 1337300 -221.79361 -221.79361 -7.8593961 -2.170728 25.160532 -46.567992 -221.79361 0 1337400 -221.79385 -221.79385 -0.95267067 -1.2373188 0.51538004 -2.1360733 -221.79385 0 1337500 -221.79386 -221.79386 -1.0007595 -1.3400794 -0.75056879 -0.91163045 -221.79386 0 1337600 -221.79386 -221.79386 -0.0089241197 -0.016032032 -0.086232363 0.075492036 -221.79386 0 1337700 -221.79386 -221.79386 0.016720033 0.019765137 0.011024448 0.019370515 -221.79386 0 1337800 -221.79386 -221.79386 4.3838412e-05 4.4121256e-05 3.8016859e-05 4.9377122e-05 -221.79386 0 1337900 -221.79386 -221.79386 6.375187e-07 9.1156063e-07 5.5986291e-07 4.4113256e-07 -221.79386 0 1337970 -221.79386 -221.79386 3.7633529e-10 -8.958443e-12 3.1895912e-09 -2.0516269e-09 -221.79386 0 Loop time of 7.33955 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.791332028 -221.793856703 -221.793856703 Force two-norm initial, final = 0.744281 1.10558e-11 Force max component initial, final = 0.674784 7.04792e-12 Final line search alpha, max atom move = 1 7.04792e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3073 | 6.3073 | 6.3073 | 0.0 | 85.94 Neigh | 0.31362 | 0.31362 | 0.31362 | 0.0 | 4.27 Comm | 0.17408 | 0.17408 | 0.17408 | 0.0 | 2.37 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.02 Other | | 0.543 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1337970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337970 -221.87352 -221.87352 -83.687369 120.4876 -30.462568 -341.08714 -221.87352 0 1338000 -221.87648 -221.87648 7.1972501 16.452728 3.4080008 1.7310219 -221.87648 0 1338100 -221.87672 -221.87672 -5.0612436 1.8517939 -7.8472725 -9.1882522 -221.87672 0 1338200 -221.87673 -221.87673 -1.4772119 -3.3822577 0.32021916 -1.3695973 -221.87673 0 1338300 -221.87674 -221.87674 -0.77878092 -0.93533011 0.67901599 -2.0800286 -221.87674 0 1338400 -221.87674 -221.87674 -0.19377115 -0.29471797 0.21146922 -0.49806468 -221.87674 0 1338500 -221.87674 -221.87674 -0.042353077 0.16226419 -0.2081538 -0.081169623 -221.87674 0 1338600 -221.87674 -221.87674 -0.034420224 0.039735005 -0.22709759 0.084101911 -221.87674 0 1338700 -221.87674 -221.87674 -0.014246653 -0.01587014 -0.012119032 -0.014750788 -221.87674 0 1338800 -221.87674 -221.87674 -4.5419706e-05 -0.00033460367 -0.00023357133 0.00043191589 -221.87674 0 1338900 -221.87674 -221.87674 -1.9406323e-06 1.8850945e-05 3.8508961e-05 -6.3181802e-05 -221.87674 0 1339000 -221.87674 -221.87674 -4.631384e-07 -1.0427159e-06 -2.3670213e-06 2.0203219e-06 -221.87674 0 1339100 -221.87674 -221.87674 -4.4078159e-10 -3.2228062e-09 -1.042681e-09 2.9431424e-09 -221.87674 0 1339125 -221.87674 -221.87674 4.3236646e-09 3.6960121e-09 9.8864828e-09 -6.1150112e-10 -221.87674 0 Loop time of 12.1016 on 1 procs for 1155 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.873521787 -221.876740491 -221.876740491 Force two-norm initial, final = 0.820212 2.4932e-11 Force max component initial, final = 0.753614 2.18399e-11 Final line search alpha, max atom move = 1 2.18399e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.365 | 10.365 | 10.365 | 0.0 | 85.65 Neigh | 0.54456 | 0.54456 | 0.54456 | 0.0 | 4.50 Comm | 0.2148 | 0.2148 | 0.2148 | 0.0 | 1.77 Output | 0.016656 | 0.016656 | 0.016656 | 0.0 | 0.14 Modify | 0.02268 | 0.02268 | 0.02268 | 0.0 | 0.19 Other | | 0.9376 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 162 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339125 -221.96139 -221.96139 -87.88432 127.47649 -31.307618 -359.82183 -221.96139 0 1339200 -221.96499 -221.96499 0.72137843 6.5384514 5.377616 -9.7519321 -221.96499 0 1339300 -221.96507 -221.96507 -0.83859154 -0.58273095 -0.22532341 -1.7077203 -221.96507 0 1339400 -221.96507 -221.96507 0.89817351 0.30680042 0.19042342 2.1972967 -221.96507 0 1339500 -221.96507 -221.96507 0.088111314 0.38989566 0.1206266 -0.24618831 -221.96507 0 1339600 -221.96507 -221.96507 0.075148683 0.036310607 0.095675158 0.093460283 -221.96507 0 1339700 -221.96507 -221.96507 0.0017124832 0.0001414094 0.0077224687 -0.0027264285 -221.96507 0 1339755 -221.96507 -221.96507 -0.00026458888 0.00069728395 -0.0013257817 -0.00016526887 -221.96507 0 Loop time of 6.65832 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.961394357 -221.965068132 -221.965068132 Force two-norm initial, final = 0.86558 8.33171e-06 Force max component initial, final = 0.794799 2.92798e-06 Final line search alpha, max atom move = 1 2.92798e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7691 | 5.7691 | 5.7691 | 0.0 | 86.64 Neigh | 0.38576 | 0.38576 | 0.38576 | 0.0 | 5.79 Comm | 0.14311 | 0.14311 | 0.14311 | 0.0 | 2.15 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.02 Other | | 0.3589 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 99 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 : 1339755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339755 -222.04983 -222.04983 -86.894806 126.50339 -29.779122 -357.40869 -222.04983 0 1339800 -222.05336 -222.05336 -7.6751388 -8.7775079 -16.873115 2.6252063 -222.05336 0 1339900 -222.05355 -222.05355 1.136143 1.7047269 0.51013745 1.1935646 -222.05355 0 1340000 -222.05355 -222.05355 0.94440904 0.42304305 1.7534416 0.65674241 -222.05355 0 1340100 -222.05355 -222.05355 -0.035590672 -0.031041113 0.09347133 -0.16920223 -222.05355 0 1340200 -222.05355 -222.05355 -0.00080309993 -0.00060009903 -3.6570451e-05 -0.0017726303 -222.05355 0 1340300 -222.05355 -222.05355 -5.9304391e-05 -1.9788558e-05 -0.00010046836 -5.7656254e-05 -222.05355 0 1340400 -222.05355 -222.05355 -5.6125141e-06 -1.0807788e-05 -2.4460314e-06 -3.5837226e-06 -222.05355 0 1340500 -222.05355 -222.05355 2.1884682e-08 -1.5433293e-07 3.1512932e-07 -9.514234e-08 -222.05355 0 1340520 -222.05355 -222.05355 2.0228218e-09 1.4919801e-09 -6.0154583e-11 4.6366399e-09 -222.05355 0 Loop time of 7.94633 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.049834345 -222.053551159 -222.053551159 Force two-norm initial, final = 0.859689 4.09069e-11 Force max component initial, final = 0.789257 1.02404e-11 Final line search alpha, max atom move = 1 1.02404e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6781 | 6.6781 | 6.6781 | 0.0 | 84.04 Neigh | 0.4945 | 0.4945 | 0.4945 | 0.0 | 6.22 Comm | 0.28667 | 0.28667 | 0.28667 | 0.0 | 3.61 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.021901 | 0.021901 | 0.021901 | 0.0 | 0.28 Other | | 0.4649 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340520 -222.13293 -222.13293 -66.752674 145.45273 -21.241292 -324.46946 -222.13293 0 1340600 -222.136 -222.136 28.303073 18.286106 18.382058 48.241054 -222.136 0 1340700 -222.13608 -222.13608 0.37214867 0.012051911 1.5577312 -0.45333708 -222.13608 0 1340800 -222.13608 -222.13608 -0.58591458 0.19802436 -1.1874412 -0.76832687 -222.13608 0 1340900 -222.13609 -222.13609 -0.20871223 1.1777008 -0.72998399 -1.0738535 -222.13609 0 1341000 -222.13609 -222.13609 -0.050428771 -0.056327441 -0.016343652 -0.078615222 -222.13609 0 1341100 -222.13609 -222.13609 -0.0027398371 -0.010910184 0.00077959321 0.0019110794 -222.13609 0 1341200 -222.13609 -222.13609 -0.0011314486 -0.0042145207 0.0016681328 -0.00084795785 -222.13609 0 1341300 -222.13609 -222.13609 -8.1961923e-05 6.6042149e-05 2.8637596e-05 -0.00034056551 -222.13609 0 1341400 -222.13609 -222.13609 9.4935128e-08 1.7406031e-07 7.8458475e-08 3.2286602e-08 -222.13609 0 1341467 -222.13609 -222.13609 -9.4223282e-09 2.0730507e-09 -3.2400836e-08 2.0608005e-09 -222.13609 0 Loop time of 9.72677 on 1 procs for 947 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.132928587 -222.136085255 -222.136085255 Force two-norm initial, final = 0.804355 7.69542e-11 Force max component initial, final = 0.716332 7.15245e-11 Final line search alpha, max atom move = 1 7.15245e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2321 | 8.2321 | 8.2321 | 0.0 | 84.63 Neigh | 0.40582 | 0.40582 | 0.40582 | 0.0 | 4.17 Comm | 0.26882 | 0.26882 | 0.26882 | 0.0 | 2.76 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.018166 | 0.018166 | 0.018166 | 0.0 | 0.19 Other | | 0.8015 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1341467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341467 -222.20247 -222.20247 -66.531332 92.127788 -17.898872 -273.82291 -222.20247 0 1341500 -222.20457 -222.20457 -3.5639714 -6.5444272 0.05169846 -4.1991854 -222.20457 0 1341600 -222.20475 -222.20475 4.820408 6.7331786 0.97989113 6.7481542 -222.20475 0 1341700 -222.20476 -222.20476 -0.091102178 -0.59770391 0.74565156 -0.42125419 -222.20476 0 1341800 -222.20476 -222.20476 -0.0091871683 0.24177676 0.29204656 -0.56138482 -222.20476 0 1341900 -222.20476 -222.20476 0.19898467 0.46513218 0.357876 -0.22605417 -222.20476 0 1342000 -222.20476 -222.20476 -0.0020322253 0.038645856 -0.073915725 0.029173193 -222.20476 0 1342100 -222.20476 -222.20476 -0.0059765942 -0.0082884644 -0.00095691627 -0.0086844019 -222.20476 0 1342200 -222.20476 -222.20476 -4.6063227e-07 2.4853723e-06 -4.1378522e-06 2.7058318e-07 -222.20476 0 1342209 -222.20476 -222.20476 1.994123e-07 -3.1806835e-06 -3.6436391e-06 7.4225595e-06 -222.20476 0 Loop time of 7.91073 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 = -222.202472006 -222.204761559 -222.204761559 Force two-norm initial, final = 0.655082 2.19604e-08 Force max component initial, final = 0.604399 1.63857e-08 Final line search alpha, max atom move = 1 1.63857e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.661 | 6.661 | 6.661 | 0.0 | 84.20 Neigh | 0.57443 | 0.57443 | 0.57443 | 0.0 | 7.26 Comm | 0.21477 | 0.21477 | 0.21477 | 0.0 | 2.71 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 0.02 Other | | 0.4587 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1342209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342209 -222.25112 -222.25112 -59.67574 40.515583 -7.1407866 -212.40202 -222.25112 0 1342300 -222.25236 -222.25236 -3.3731039 -5.2456744 -6.7293814 1.8557442 -222.25236 0 1342400 -222.25238 -222.25238 -0.098223656 -0.62410049 0.39778697 -0.068357446 -222.25238 0 1342500 -222.25238 -222.25238 -0.13235011 -0.17127308 0.088897406 -0.31467465 -222.25238 0 1342600 -222.25238 -222.25238 2.1666449e-05 -0.001226298 0.0011956743 9.5623063e-05 -222.25238 0 1342700 -222.25238 -222.25238 1.2841226e-07 -4.0219635e-07 1.1331728e-06 -3.4573963e-07 -222.25238 0 1342800 -222.25238 -222.25238 5.5196743e-08 6.8202016e-08 5.8271376e-08 3.9116835e-08 -222.25238 0 1342829 -222.25238 -222.25238 -1.6869151e-08 -6.5936757e-09 4.9453371e-10 -4.4508311e-08 -222.25238 0 Loop time of 6.55144 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.251117366 -222.252377928 -222.252377928 Force two-norm initial, final = 0.48892 9.95119e-11 Force max component initial, final = 0.46874 9.82317e-11 Final line search alpha, max atom move = 1 9.82317e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.592 | 5.592 | 5.592 | 0.0 | 85.35 Neigh | 0.36305 | 0.36305 | 0.36305 | 0.0 | 5.54 Comm | 0.2043 | 0.2043 | 0.2043 | 0.0 | 3.12 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.021601 | 0.021601 | 0.021601 | 0.0 | 0.33 Other | | 0.3703 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1342829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342829 -222.27325 -222.27325 -41.114262 -6.8602401 -5.1455718 -111.33697 -222.27325 0 1342900 -222.27361 -222.27361 -4.2526318 -9.2270876 -3.3094322 -0.22137573 -222.27361 0 1343000 -222.27361 -222.27361 0.56076628 0.79637705 0.20349917 0.68242261 -222.27361 0 1343100 -222.27361 -222.27361 -0.15309171 -0.45570811 -0.10268553 0.09911852 -222.27361 0 1343200 -222.27361 -222.27361 -0.10447549 0.2868425 -0.61203346 0.011764496 -222.27361 0 1343300 -222.27362 -222.27362 -0.058285756 0.20332093 -0.096650623 -0.28152757 -222.27362 0 1343400 -222.27362 -222.27362 0.017150293 0.012234889 0.019853384 0.019362605 -222.27362 0 1343500 -222.27362 -222.27362 -0.000200905 -0.0099409772 -0.0023767629 0.011715025 -222.27362 0 1343503 -222.27362 -222.27362 0.0010909975 0.00052870148 0.00026656717 0.0024777239 -222.27362 0 Loop time of 6.87368 on 1 procs for 674 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.273252839 -222.273615104 -222.273615104 Force two-norm initial, final = 0.252333 9.8765e-06 Force max component initial, final = 0.245666 5.46721e-06 Final line search alpha, max atom move = 1 5.46721e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9262 | 5.9262 | 5.9262 | 0.0 | 86.22 Neigh | 0.16942 | 0.16942 | 0.16942 | 0.0 | 2.46 Comm | 0.16283 | 0.16283 | 0.16283 | 0.0 | 2.37 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 0.02 Other | | 0.6135 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1343503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343503 -222.26721 -222.26721 5.9486613 -29.439612 19.744511 27.541086 -222.26721 0 1343600 -222.26728 -222.26728 -2.6759278 -3.6094237 0.30627257 -4.7246322 -222.26728 0 1343700 -222.26728 -222.26728 0.35064307 0.29458174 0.53609551 0.22125197 -222.26728 0 1343800 -222.26728 -222.26728 -0.011834577 0.020311093 -0.054293113 -0.0015217092 -222.26728 0 1343900 -222.26728 -222.26728 -0.0058073433 -0.0057027206 -0.0059877942 -0.0057315151 -222.26728 0 1344000 -222.26728 -222.26728 1.4212456e-06 -3.8224162e-06 6.659591e-06 1.426562e-06 -222.26728 0 1344100 -222.26728 -222.26728 1.7202545e-09 -7.2773278e-08 -3.1624093e-07 3.9417497e-07 -222.26728 0 1344200 -222.26728 -222.26728 -3.1669641e-09 -5.5825292e-09 1.3467151e-08 -1.7385514e-08 -222.26728 0 1344216 -222.26728 -222.26728 -8.4917474e-10 3.6087234e-10 -1.5070711e-09 -1.4013255e-09 -222.26728 0 Loop time of 7.19525 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.267213025 -222.267281037 -222.267281037 Force two-norm initial, final = 0.102117 7.21809e-12 Force max component initial, final = 0.0649519 3.32493e-12 Final line search alpha, max atom move = 1 3.32493e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.314 | 6.314 | 6.314 | 0.0 | 87.75 Neigh | 0.19556 | 0.19556 | 0.19556 | 0.0 | 2.72 Comm | 0.20839 | 0.20839 | 0.20839 | 0.0 | 2.90 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.022387 | 0.022387 | 0.022387 | 0.0 | 0.31 Other | | 0.4547 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 32 Dangerous builds = 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 : 1344216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344216 -222.23248 -222.23248 54.655053 -56.327455 55.181692 165.11092 -222.23248 0 1344300 -222.23322 -222.23322 4.6839747 -2.2749059 8.6257173 7.7011127 -222.23322 0 1344400 -222.23323 -222.23323 -0.052693119 -0.087097859 0.081553981 -0.15253548 -222.23323 0 1344500 -222.23323 -222.23323 -0.0042078563 0.10882176 0.005982199 -0.12742753 -222.23323 0 1344600 -222.23324 -222.23324 0.086182206 -0.11738442 0.20318983 0.17274121 -222.23324 0 1344700 -222.23324 -222.23324 0.00021199152 0.0004264118 0.00034216741 -0.00013260467 -222.23324 0 1344800 -222.23324 -222.23324 7.4686959e-05 0.00012396692 2.4065565e-05 7.6028398e-05 -222.23324 0 1344900 -222.23324 -222.23324 1.7064283e-07 1.5601609e-07 1.4981396e-07 2.0609842e-07 -222.23324 0 1345000 -222.23324 -222.23324 -3.3180048e-10 -1.7832495e-08 1.7573712e-08 -7.3661817e-10 -222.23324 0 1345014 -222.23324 -222.23324 -1.0043583e-09 1.8017186e-10 -5.1032261e-09 1.9099794e-09 -222.23324 0 Loop time of 8.11852 on 1 procs for 798 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.23248326 -222.233235055 -222.233235055 Force two-norm initial, final = 0.411685 1.52804e-11 Force max component initial, final = 0.364286 1.12597e-11 Final line search alpha, max atom move = 1 1.12597e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.099 | 7.099 | 7.099 | 0.0 | 87.44 Neigh | 0.22994 | 0.22994 | 0.22994 | 0.0 | 2.83 Comm | 0.15181 | 0.15181 | 0.15181 | 0.0 | 1.87 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0017121 | 0.0017121 | 0.0017121 | 0.0 | 0.02 Other | | 0.6357 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 60 Dangerous builds = 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 : 1345014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345014 -222.1751 -222.1751 36.681215 -139.00045 36.342244 212.70185 -222.1751 0 1345100 -222.17664 -222.17664 9.9358373 13.909133 2.8246536 13.073725 -222.17664 0 1345200 -222.17667 -222.17667 -0.61974535 0.44751348 -3.0595536 0.75280407 -222.17667 0 1345300 -222.17667 -222.17667 -0.24977896 -0.97793056 1.3720454 -1.1434517 -222.17667 0 1345400 -222.17667 -222.17667 -0.016860382 -0.017039767 -0.037326493 0.003785113 -222.17667 0 1345500 -222.17667 -222.17667 -0.0013841268 0.00085112743 -0.0041128678 -0.00089063989 -222.17667 0 1345600 -222.17667 -222.17667 -0.0018059995 -0.0031320016 -4.6085171e-05 -0.0022399116 -222.17667 0 1345700 -222.17667 -222.17667 -4.5037206e-06 -8.3424283e-06 -7.7454614e-06 2.576728e-06 -222.17667 0 1345708 -222.17667 -222.17667 -7.1588095e-06 -5.5098099e-06 -9.1909027e-06 -6.775716e-06 -222.17667 0 Loop time of 7.24039 on 1 procs for 694 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.175103721 -222.176673683 -222.176673683 Force two-norm initial, final = 0.579141 4.59592e-08 Force max component initial, final = 0.469351 2.0281e-08 Final line search alpha, max atom move = 1 2.0281e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1673 | 6.1673 | 6.1673 | 0.0 | 85.18 Neigh | 0.2286 | 0.2286 | 0.2286 | 0.0 | 3.16 Comm | 0.35303 | 0.35303 | 0.35303 | 0.0 | 4.88 Output | 0.016495 | 0.016495 | 0.016495 | 0.0 | 0.23 Modify | 0.017726 | 0.017726 | 0.017726 | 0.0 | 0.24 Other | | 0.4572 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1345708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345708 -222.10331 -222.10331 51.940129 -165.53638 42.176626 279.18014 -222.10331 0 1345800 -222.10568 -222.10568 -7.9692347 3.0657022 -14.154085 -12.819321 -222.10568 0 1345900 -222.1057 -222.1057 0.46116806 0.71759304 -0.50345685 1.169368 -222.1057 0 1346000 -222.1057 -222.1057 0.67054024 0.34719301 0.12592262 1.5385051 -222.1057 0 1346100 -222.1057 -222.1057 -0.040716628 -0.11622657 -0.022584924 0.016661606 -222.1057 0 1346200 -222.1057 -222.1057 0.0083292386 -0.011161759 0.036302343 -0.00015286793 -222.1057 0 1346300 -222.1057 -222.1057 0.024079118 0.044879298 0.0041668185 0.023191236 -222.1057 0 1346400 -222.1057 -222.1057 0.0040611612 0.0015124594 0.0093775458 0.0012934784 -222.1057 0 1346500 -222.1057 -222.1057 1.2977738e-05 -3.3709982e-06 2.8307935e-05 1.3996278e-05 -222.1057 0 1346600 -222.1057 -222.1057 3.0602812e-08 8.4738647e-07 -4.9621015e-07 -2.5936788e-07 -222.1057 0 1346694 -222.1057 -222.1057 2.8386164e-08 4.7926311e-08 5.1630168e-09 3.2069165e-08 -222.1057 0 Loop time of 10.124 on 1 procs for 986 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.103306581 -222.105699443 -222.105699443 Force two-norm initial, final = 0.739029 1.28102e-10 Force max component initial, final = 0.616125 1.05815e-10 Final line search alpha, max atom move = 1 1.05815e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9306 | 8.9306 | 8.9306 | 0.0 | 88.21 Neigh | 0.27777 | 0.27777 | 0.27777 | 0.0 | 2.74 Comm | 0.27448 | 0.27448 | 0.27448 | 0.0 | 2.71 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0021024 | 0.0021024 | 0.0021024 | 0.0 | 0.02 Other | | 0.6387 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346694 -222.0237 -222.0237 81.924366 -146.37829 51.185633 340.96576 -222.0237 0 1346700 -222.02584 -222.02584 3.393209 9.5343505 7.1452454 -6.4999689 -222.02584 0 1346800 -222.02687 -222.02687 1.5615393 0.091605622 0.17161626 4.4213959 -222.02687 0 1346900 -222.02688 -222.02688 -0.14603843 0.16738344 0.6891871 -1.2946858 -222.02688 0 1347000 -222.02688 -222.02688 -1.1318199 -0.56557644 -1.3157572 -1.5141261 -222.02688 0 1347100 -222.02688 -222.02688 -0.11291686 -0.70266841 -0.24492022 0.60883805 -222.02688 0 1347200 -222.02688 -222.02688 0.13167229 0.23748631 -0.12010144 0.277632 -222.02688 0 1347300 -222.02688 -222.02688 0.0011551457 0.040365861 0.0022598091 -0.039160233 -222.02688 0 1347400 -222.02688 -222.02688 -0.15940749 -0.17379636 -0.20790344 -0.096522683 -222.02688 0 1347500 -222.02688 -222.02688 0.00056172132 0.00010704822 -0.00051220183 0.0020903176 -222.02688 0 1347558 -222.02688 -222.02688 2.0682276e-06 -1.4721346e-06 1.1338424e-06 6.5429748e-06 -222.02688 0 Loop time of 9.0932 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.023698756 -222.026882122 -222.026882122 Force two-norm initial, final = 0.845949 2.11475e-08 Force max component initial, final = 0.752588 1.44399e-08 Final line search alpha, max atom move = 1 1.44399e-08 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6577 | 7.6577 | 7.6577 | 0.0 | 84.21 Neigh | 0.49447 | 0.49447 | 0.49447 | 0.0 | 5.44 Comm | 0.25744 | 0.25744 | 0.25744 | 0.0 | 2.83 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 0.02 Other | | 0.6814 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 129 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347558 -221.94324 -221.94324 84.660508 -146.69359 50.500271 350.17484 -221.94324 0 1347600 -221.94639 -221.94639 -7.3533617 21.529437 -37.681554 -5.9079687 -221.94639 0 1347700 -221.94651 -221.94651 0.26739047 -0.74275319 0.37542376 1.1695009 -221.94651 0 1347800 -221.94652 -221.94652 0.070131753 -0.26893448 0.80004182 -0.32071208 -221.94652 0 1347900 -221.94652 -221.94652 0.10715435 0.32831201 -0.10725101 0.10040205 -221.94652 0 1348000 -221.94652 -221.94652 0.045895886 -0.0017082306 0.19760231 -0.05820642 -221.94652 0 1348100 -221.94652 -221.94652 0.00055674381 0.00037593453 0.0011955747 9.8722226e-05 -221.94652 0 1348161 -221.94652 -221.94652 -0.00026570284 -0.0011304294 0.0013042922 -0.00097097133 -221.94652 0 Loop time of 6.41581 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 = -221.943244282 -221.946517122 -221.946517122 Force two-norm initial, final = 0.864965 4.39795e-06 Force max component initial, final = 0.773088 2.87987e-06 Final line search alpha, max atom move = 1 2.87987e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.47 | 5.47 | 5.47 | 0.0 | 85.26 Neigh | 0.40875 | 0.40875 | 0.40875 | 0.0 | 6.37 Comm | 0.22045 | 0.22045 | 0.22045 | 0.0 | 3.44 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.041963 | 0.041963 | 0.041963 | 0.0 | 0.65 Other | | 0.2744 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1348161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348161 -221.8674 -221.8674 81.096084 -137.42266 46.796732 333.91418 -221.8674 0 1348200 -221.87017 -221.87017 0.80999222 -1.2219909 0.82952973 2.8224378 -221.87017 0 1348300 -221.87031 -221.87031 -0.81958949 -1.670897 2.1878086 -2.9756801 -221.87031 0 1348400 -221.87031 -221.87031 -0.20862973 0.71311802 0.11582974 -1.454837 -221.87031 0 1348500 -221.87031 -221.87031 0.44973054 0.74539337 0.28630871 0.31748954 -221.87031 0 1348600 -221.87031 -221.87031 0.034537907 -0.053993279 0.059699959 0.09790704 -221.87031 0 1348700 -221.87031 -221.87031 0.00015906958 0.0013987381 0.00074754741 -0.0016690767 -221.87031 0 1348800 -221.87031 -221.87031 -1.1988703e-08 3.1238145e-07 3.8535914e-08 -3.8688347e-07 -221.87031 0 1348841 -221.87031 -221.87031 -2.1785561e-06 -1.5901488e-06 -1.5334801e-06 -3.4120393e-06 -221.87031 0 Loop time of 7.26761 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 = -221.867395202 -221.870314383 -221.870314383 Force two-norm initial, final = 0.822256 8.99424e-09 Force max component initial, final = 0.737363 7.53383e-09 Final line search alpha, max atom move = 1 7.53383e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0488 | 6.0488 | 6.0488 | 0.0 | 83.23 Neigh | 0.49305 | 0.49305 | 0.49305 | 0.0 | 6.78 Comm | 0.19179 | 0.19179 | 0.19179 | 0.0 | 2.64 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.0014846 | 0.0014846 | 0.0014846 | 0.0 | 0.02 Other | | 0.5322 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 133 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 : 1348841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348841 -221.80026 -221.80026 72.654661 -120.7197 40.92831 297.75538 -221.80026 0 1348900 -221.80249 -221.80249 -1.2056157 2.0237967 -8.0909507 2.4503067 -221.80249 0 1349000 -221.80255 -221.80255 0.34151333 0.35224687 0.13695019 0.53534293 -221.80255 0 1349100 -221.80255 -221.80255 6.2897642e-05 -0.066183404 0.039587939 0.026784157 -221.80255 0 1349200 -221.80255 -221.80255 -0.0034325314 -0.0031068185 -0.0028063071 -0.0043844687 -221.80255 0 1349248 -221.80255 -221.80255 -0.0074024621 -0.0091754606 -0.0062208485 -0.0068110774 -221.80255 0 Loop time of 4.3287 on 1 procs for 407 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.800263056 -221.80255354 -221.80255354 Force two-norm initial, final = 0.731421 2.87964e-05 Force max component initial, final = 0.657669 2.0274e-05 Final line search alpha, max atom move = 1 2.0274e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6797 | 3.6797 | 3.6797 | 0.0 | 85.01 Neigh | 0.29678 | 0.29678 | 0.29678 | 0.0 | 6.86 Comm | 0.12131 | 0.12131 | 0.12131 | 0.0 | 2.80 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.02 Other | | 0.2298 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 76 Dangerous builds = 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 : 1349248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349248 -221.74469 -221.74469 60.686555 -98.677801 33.634277 247.10319 -221.74469 0 1349300 -221.74619 -221.74619 -22.230581 -12.290244 -29.430839 -24.970658 -221.74619 0 1349400 -221.74625 -221.74625 0.7136547 0.73086308 1.9244274 -0.51432643 -221.74625 0 1349500 -221.74625 -221.74625 0.30634659 0.60724538 -0.65955131 0.97134568 -221.74625 0 1349600 -221.74625 -221.74625 -0.2324936 0.44968185 -0.21670747 -0.93045518 -221.74625 0 1349700 -221.74625 -221.74625 -0.047478009 -0.037299189 -0.01969216 -0.085442678 -221.74625 0 1349776 -221.74625 -221.74625 -0.00053425533 0.0063003466 -0.0045820928 -0.0033210198 -221.74625 0 Loop time of 5.4766 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.744686314 -221.746251989 -221.746251989 Force two-norm initial, final = 0.605643 2.84991e-05 Force max component initial, final = 0.545907 1.39232e-05 Final line search alpha, max atom move = 1 1.39232e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7391 | 4.7391 | 4.7391 | 0.0 | 86.53 Neigh | 0.33404 | 0.33404 | 0.33404 | 0.0 | 6.10 Comm | 0.13752 | 0.13752 | 0.13752 | 0.0 | 2.51 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.02 Other | | 0.2646 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1349776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349776 -221.70253 -221.70253 46.367443 -73.041324 25.499455 186.6442 -221.70253 0 1349800 -221.70331 -221.70331 18.332379 -12.887229 6.4076032 61.476763 -221.70331 0 1349900 -221.70342 -221.70342 2.4822839 1.1420288 4.9810263 1.3237967 -221.70342 0 1350000 -221.70342 -221.70342 0.17806414 -0.35942178 -0.021299546 0.91491374 -221.70342 0 1350100 -221.70342 -221.70342 0.089566787 0.13581404 -0.15446 0.28734632 -221.70342 0 1350200 -221.70342 -221.70342 0.0018112534 -0.017510225 0.051178139 -0.028234155 -221.70342 0 1350300 -221.70342 -221.70342 -0.00027766687 -0.00062910851 -4.9269487e-05 -0.0001546226 -221.70342 0 1350304 -221.70342 -221.70342 3.1251413e-05 -8.5950256e-05 8.7429134e-05 9.227536e-05 -221.70342 0 Loop time of 5.55218 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.702530039 -221.703422156 -221.703422156 Force two-norm initial, final = 0.456287 4.0505e-07 Force max component initial, final = 0.412414 2.03886e-07 Final line search alpha, max atom move = 1 2.03886e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7396 | 4.7396 | 4.7396 | 0.0 | 85.36 Neigh | 0.26938 | 0.26938 | 0.26938 | 0.0 | 4.85 Comm | 0.11828 | 0.11828 | 0.11828 | 0.0 | 2.13 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.041833 | 0.041833 | 0.041833 | 0.0 | 0.75 Other | | 0.3829 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1350304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350304 -221.67529 -221.67529 43.872253 -30.75612 21.142058 141.23082 -221.67529 0 1350400 -221.67573 -221.67573 -0.29354203 -0.060971721 0.18964468 -1.0092991 -221.67573 0 1350500 -221.67573 -221.67573 -0.029717609 0.32960647 0.06068432 -0.47944362 -221.67573 0 1350600 -221.67573 -221.67573 0.22737771 0.34922564 -0.05259014 0.38549762 -221.67573 0 1350700 -221.67573 -221.67573 0.00040984 0.043032005 -0.036201614 -0.0056008711 -221.67573 0 1350766 -221.67573 -221.67573 -0.0030541988 -0.015059888 0.020695719 -0.014798428 -221.67573 0 Loop time of 4.79487 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 = -221.675292882 -221.675733479 -221.675733479 Force two-norm initial, final = 0.328939 6.802e-05 Force max component initial, final = 0.312112 4.57409e-05 Final line search alpha, max atom move = 1 4.57409e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1811 | 4.1811 | 4.1811 | 0.0 | 87.20 Neigh | 0.19349 | 0.19349 | 0.19349 | 0.0 | 4.04 Comm | 0.12216 | 0.12216 | 0.12216 | 0.0 | 2.55 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.02 Other | | 0.297 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1350766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350766 -221.66467 -221.66467 11.897818 -26.988587 -0.8431495 63.525192 -221.66467 0 1350800 -221.66476 -221.66476 2.6766293 -1.4187087 4.374718 5.0738787 -221.66476 0 1350900 -221.66478 -221.66478 0.080120695 0.77780658 -0.09365127 -0.44379322 -221.66478 0 1351000 -221.66478 -221.66478 0.40381778 -0.35506708 -0.0056219236 1.5721423 -221.66478 0 1351100 -221.66478 -221.66478 0.18909796 -0.058255058 0.0056284794 0.61992046 -221.66478 0 1351200 -221.66478 -221.66478 2.4650549e-05 -0.10016882 0.29467561 -0.19443284 -221.66478 0 1351300 -221.66478 -221.66478 0.011770012 -0.01915502 0.083842453 -0.029377396 -221.66478 0 1351400 -221.66478 -221.66478 0.021624998 -0.044354705 0.12491831 -0.015688607 -221.66478 0 1351500 -221.66478 -221.66478 -0.0076611135 -0.032436803 0.04367968 -0.034226217 -221.66478 0 1351600 -221.66478 -221.66478 -8.4710494e-05 -0.00030222523 0.00051992834 -0.00047183458 -221.66478 0 1351700 -221.66478 -221.66478 1.4023772e-05 -5.2850519e-05 0.00019458414 -9.9662302e-05 -221.66478 0 1351800 -221.66478 -221.66478 1.5248304e-05 4.6677505e-05 2.3956122e-05 -2.4888716e-05 -221.66478 0 1351900 -221.66478 -221.66478 -5.0043484e-08 -1.6134148e-07 5.9845272e-08 -4.8634243e-08 -221.66478 0 Loop time of 11.2344 on 1 procs for 1134 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.66467149 -221.664776509 -221.664776509 Force two-norm initial, final = 0.155043 3.98298e-10 Force max component initial, final = 0.140405 3.56625e-10 Final line search alpha, max atom move = 1 3.56625e-10 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.214 | 10.214 | 10.214 | 0.0 | 90.92 Neigh | 0.03317 | 0.03317 | 0.03317 | 0.0 | 0.30 Comm | 0.21486 | 0.21486 | 0.21486 | 0.0 | 1.91 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.0023847 | 0.0023847 | 0.0023847 | 0.0 | 0.02 Other | | 0.7698 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 1351900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351900 -221.67049 -221.67049 0.76587429 20.260909 2.9364045 -20.899691 -221.67049 0 1352000 -221.67051 -221.67051 -0.53375442 -0.43068004 -0.53855969 -0.63202353 -221.67051 0 1352100 -221.67051 -221.67051 0.10450036 0.46348821 0.029256643 -0.17924378 -221.67051 0 1352200 -221.67051 -221.67051 0.012162706 -0.077926962 -0.032829831 0.14724491 -221.67051 0 1352300 -221.67051 -221.67051 -0.028282545 0.15684401 -0.041819201 -0.19987245 -221.67051 0 1352380 -221.67051 -221.67051 0.0062785969 0.015962553 -0.0088564037 0.011729641 -221.67051 0 Loop time of 4.7689 on 1 procs for 480 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.670490389 -221.670508561 -221.670508561 Force two-norm initial, final = 0.0659585 4.85839e-05 Force max component initial, final = 0.0461947 3.52812e-05 Final line search alpha, max atom move = 1 3.52812e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.178 | 4.178 | 4.178 | 0.0 | 87.61 Neigh | 0.040287 | 0.040287 | 0.040287 | 0.0 | 0.84 Comm | 0.059462 | 0.059462 | 0.059462 | 0.0 | 1.25 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.02 Other | | 0.49 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352380 -221.69216 -221.69216 -16.247823 46.970043 -6.5588819 -89.15463 -221.69216 0 1352400 -221.69235 -221.69235 -1.4549495 -0.72266883 -0.75675294 -2.8854269 -221.69235 0 1352500 -221.69237 -221.69237 0.54774074 -0.76537408 -0.44965835 2.8582546 -221.69237 0 1352600 -221.69238 -221.69238 0.16909232 0.68760367 -0.44806698 0.26774027 -221.69238 0 1352700 -221.69238 -221.69238 -0.1708931 0.33628835 -0.81689571 -0.032071931 -221.69238 0 1352800 -221.69238 -221.69238 0.074308811 -0.20163594 0.46673342 -0.04217105 -221.69238 0 1352900 -221.69238 -221.69238 0.0063452961 0.054413711 -0.018682548 -0.016695275 -221.69238 0 1353000 -221.69238 -221.69238 -0.0043221531 -0.016792083 -0.016873703 0.020699326 -221.69238 0 1353100 -221.69238 -221.69238 -0.00019286043 -0.00049660851 0.00023769171 -0.0003196645 -221.69238 0 1353142 -221.69238 -221.69238 -9.4532775e-05 6.5611786e-05 0.00071436 -0.0010635701 -221.69238 0 Loop time of 7.66965 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 = -221.692156331 -221.692377176 -221.692377176 Force two-norm initial, final = 0.227849 3.23891e-06 Force max component initial, final = 0.197059 2.3509e-06 Final line search alpha, max atom move = 1 2.3509e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8459 | 6.8459 | 6.8459 | 0.0 | 89.26 Neigh | 0.18404 | 0.18404 | 0.18404 | 0.0 | 2.40 Comm | 0.092335 | 0.092335 | 0.092335 | 0.0 | 1.20 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0016453 | 0.0016453 | 0.0016453 | 0.0 | 0.02 Other | | 0.5455 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1353142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353142 -221.72853 -221.72853 -38.370894 61.769393 -20.75057 -156.1315 -221.72853 0 1353200 -221.72917 -221.72917 -0.66497694 -1.2956785 -1.0711886 0.37193623 -221.72917 0 1353300 -221.72919 -221.72919 -0.13515066 0.74277763 -0.013830179 -1.1343994 -221.72919 0 1353400 -221.72919 -221.72919 0.25565413 -0.020985913 0.41403367 0.37391463 -221.72919 0 1353500 -221.72919 -221.72919 -0.31367988 -0.4048737 -0.38329464 -0.15287131 -221.72919 0 1353600 -221.72919 -221.72919 0.0013323259 0.00031063195 0.009247207 -0.0055608611 -221.72919 0 1353679 -221.72919 -221.72919 -0.00052964408 0.00083304878 -0.00124378 -0.001178201 -221.72919 0 Loop time of 5.51907 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 = -221.728531201 -221.72918876 -221.72918876 Force two-norm initial, final = 0.382167 4.22161e-06 Force max component initial, final = 0.345078 2.74875e-06 Final line search alpha, max atom move = 1 2.74875e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7364 | 4.7364 | 4.7364 | 0.0 | 85.82 Neigh | 0.19576 | 0.19576 | 0.19576 | 0.0 | 3.55 Comm | 0.084419 | 0.084419 | 0.084419 | 0.0 | 1.53 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.02 Other | | 0.5012 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1353679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353679 -221.77881 -221.77881 -38.654254 104.67075 -27.850616 -192.7829 -221.77881 0 1353700 -221.77984 -221.77984 11.36131 14.946648 26.21874 -7.081458 -221.77984 0 1353800 -221.77993 -221.77993 4.8705975 2.6740989 8.0806682 3.8570254 -221.77993 0 1353900 -221.77994 -221.77994 0.69243357 0.5997521 1.0295732 0.44797542 -221.77994 0 1354000 -221.77994 -221.77994 -0.025335226 0.016157538 -0.055584914 -0.036578302 -221.77994 0 1354100 -221.77994 -221.77994 0.0013925665 0.00014120257 0.00023643679 0.0038000602 -221.77994 0 1354200 -221.77994 -221.77994 7.8875826e-05 -0.00023377569 -0.00025055319 0.00072095636 -221.77994 0 1354300 -221.77994 -221.77994 9.0972333e-07 4.9898927e-07 1.5400794e-06 6.9010135e-07 -221.77994 0 1354382 -221.77994 -221.77994 1.8236294e-07 1.2010862e-07 2.0232034e-07 2.2465985e-07 -221.77994 0 Loop time of 7.07858 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.778812104 -221.779936945 -221.779936945 Force two-norm initial, final = 0.499947 8.13579e-10 Force max component initial, final = 0.426033 4.96513e-10 Final line search alpha, max atom move = 1 4.96513e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1686 | 6.1686 | 6.1686 | 0.0 | 87.14 Neigh | 0.17036 | 0.17036 | 0.17036 | 0.0 | 2.41 Comm | 0.20016 | 0.20016 | 0.20016 | 0.0 | 2.83 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.021612 | 0.021612 | 0.021612 | 0.0 | 0.31 Other | | 0.5176 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1354382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354382 -221.842 -221.842 -65.331631 117.17792 -47.213341 -265.95948 -221.842 0 1354400 -221.84373 -221.84373 -16.77251 -25.308612 -15.677536 -9.3313829 -221.84373 0 1354500 -221.84402 -221.84402 -1.1708064 -0.35307577 -3.6278214 0.46847806 -221.84402 0 1354600 -221.84402 -221.84402 0.030510806 0.013581867 -0.1079348 0.18588535 -221.84402 0 1354700 -221.84402 -221.84402 -0.064531021 0.49330313 -0.088738265 -0.59815793 -221.84402 0 1354800 -221.84402 -221.84402 0.064698793 0.2594622 0.11350309 -0.17886891 -221.84402 0 1354900 -221.84402 -221.84402 0.018994842 0.060458169 -0.045989285 0.042515641 -221.84402 0 1355000 -221.84402 -221.84402 0.015981738 0.056662221 -0.017943817 0.0092268103 -221.84402 0 1355100 -221.84402 -221.84402 -0.0025835062 -0.072681536 0.24459544 -0.17966442 -221.84402 0 1355200 -221.84402 -221.84402 -0.0083113875 0.0062349756 0.0055402391 -0.036709377 -221.84402 0 1355300 -221.84402 -221.84402 -0.00013073786 -5.1812887e-05 -0.0001305665 -0.00020983418 -221.84402 0 1355390 -221.84402 -221.84402 -6.0718218e-07 -8.9970072e-06 -1.8467427e-06 9.0222033e-06 -221.84402 0 Loop time of 10.1321 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.842001996 -221.844022232 -221.844022232 Force two-norm initial, final = 0.66438 6.11029e-08 Force max component initial, final = 0.587669 1.99368e-08 Final line search alpha, max atom move = 1 1.99368e-08 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9899 | 8.9899 | 8.9899 | 0.0 | 88.73 Neigh | 0.18075 | 0.18075 | 0.18075 | 0.0 | 1.78 Comm | 0.21239 | 0.21239 | 0.21239 | 0.0 | 2.10 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.0020494 | 0.0020494 | 0.0020494 | 0.0 | 0.02 Other | | 0.7466 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 1355390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355390 -221.91641 -221.91641 -75.766387 133.22522 -53.807772 -306.7166 -221.91641 0 1355400 -221.91852 -221.91852 1.0514565 -76.887359 2.2693744 77.772354 -221.91852 0 1355500 -221.91901 -221.91901 1.6456395 -3.0570561 3.0785014 4.9154732 -221.91901 0 1355600 -221.91904 -221.91904 -0.77097431 0.75428779 -1.3927488 -1.6744619 -221.91904 0 1355700 -221.91904 -221.91904 0.34183184 0.081329837 0.7238959 0.22026979 -221.91904 0 1355800 -221.91904 -221.91904 -0.00013873632 0.01083547 -0.0053149356 -0.0059367432 -221.91904 0 1355900 -221.91904 -221.91904 -0.0077408208 -0.013184501 -0.0040656877 -0.0059722732 -221.91904 0 1356000 -221.91904 -221.91904 -0.00078048284 -0.00031859225 -0.0012028227 -0.00082003356 -221.91904 0 1356100 -221.91904 -221.91904 -4.4081705e-08 -6.8555838e-07 2.7516141e-07 2.7815185e-07 -221.91904 0 1356200 -221.91904 -221.91904 -4.1828334e-08 -6.6663778e-08 -1.2358776e-08 -4.6462447e-08 -221.91904 0 1356256 -221.91904 -221.91904 -2.4493074e-10 -2.7547157e-09 2.0983856e-09 -7.8462105e-11 -221.91904 0 Loop time of 8.95991 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.916414188 -221.91903772 -221.91903772 Force two-norm initial, final = 0.764054 8.78113e-12 Force max component initial, final = 0.677566 6.08273e-12 Final line search alpha, max atom move = 1 6.08273e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6128 | 7.6128 | 7.6128 | 0.0 | 84.97 Neigh | 0.51784 | 0.51784 | 0.51784 | 0.0 | 5.78 Comm | 0.24281 | 0.24281 | 0.24281 | 0.0 | 2.71 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.022132 | 0.022132 | 0.022132 | 0.0 | 0.25 Other | | 0.5639 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 117 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 : 1356256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356256 -221.99674 -221.99674 -80.409591 132.43463 -46.293302 -327.3701 -221.99674 0 1356300 -221.99967 -221.99967 30.984853 60.441804 21.654191 10.858565 -221.99967 0 1356400 -221.99979 -221.99979 -0.38659913 -0.59567445 -0.50429553 -0.059827427 -221.99979 0 1356500 -221.99979 -221.99979 0.038103005 0.099097835 -0.067705163 0.082916345 -221.99979 0 1356600 -221.99979 -221.99979 0.13753773 0.063431245 0.14715787 0.20202406 -221.99979 0 1356700 -221.99979 -221.99979 -7.5077476e-05 5.4113955e-05 -0.00019180762 -8.7538765e-05 -221.99979 0 1356800 -221.99979 -221.99979 -3.4186465e-06 -7.0737283e-06 6.7393589e-08 -3.2496049e-06 -221.99979 0 1356893 -221.99979 -221.99979 6.672766e-10 3.4243257e-09 -7.2725225e-09 5.8500266e-09 -221.99979 0 Loop time of 6.6312 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 = -221.996735552 -221.999789569 -221.999789569 Force two-norm initial, final = 0.804105 2.26881e-11 Force max component initial, final = 0.723023 1.60598e-11 Final line search alpha, max atom move = 1 1.60598e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7044 | 5.7044 | 5.7044 | 0.0 | 86.02 Neigh | 0.28883 | 0.28883 | 0.28883 | 0.0 | 4.36 Comm | 0.16725 | 0.16725 | 0.16725 | 0.0 | 2.52 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.037928 | 0.037928 | 0.037928 | 0.0 | 0.57 Other | | 0.4326 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1356893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356893 -222.07788 -222.07788 -79.806905 135.65986 -48.003251 -327.07732 -222.07788 0 1356900 -222.07998 -222.07998 15.479239 15.82144 14.769153 15.847123 -222.07998 0 1357000 -222.08099 -222.08099 2.8097199 5.150306 2.3542795 0.92457429 -222.08099 0 1357100 -222.08101 -222.08101 -0.11394664 -0.97523579 0.22402474 0.40937112 -222.08101 0 1357200 -222.08101 -222.08101 0.042227148 0.2276687 -0.0042398317 -0.096747428 -222.08101 0 1357300 -222.08101 -222.08101 0.0013820406 0.0019442291 0.00043469394 0.0017671989 -222.08101 0 1357400 -222.08101 -222.08101 1.1200495e-05 9.3033867e-05 8.076101e-05 -0.00014019339 -222.08101 0 1357421 -222.08101 -222.08101 -6.1816089e-07 -1.6483431e-06 1.4096214e-06 -1.615761e-06 -222.08101 0 Loop time of 5.54228 on 1 procs for 528 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.077880833 -222.081007676 -222.081007676 Force two-norm initial, final = 0.806798 1.56079e-08 Force max component initial, final = 0.722202 3.91126e-09 Final line search alpha, max atom move = 1 3.91126e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7623 | 4.7623 | 4.7623 | 0.0 | 85.93 Neigh | 0.23313 | 0.23313 | 0.23313 | 0.0 | 4.21 Comm | 0.12656 | 0.12656 | 0.12656 | 0.0 | 2.28 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.021419 | 0.021419 | 0.021419 | 0.0 | 0.39 Other | | 0.3987 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1357421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357421 -222.15338 -222.15338 -66.095308 145.39245 -44.706268 -298.9721 -222.15338 0 1357500 -222.15607 -222.15607 -5.7109994 -0.79471205 -12.097011 -4.241275 -222.15607 0 1357600 -222.15609 -222.15609 -1.0623177 -1.3999663 -0.54973405 -1.2372528 -222.15609 0 1357700 -222.1561 -222.1561 0.59218725 -0.060781911 0.3084869 1.5288568 -222.1561 0 1357800 -222.1561 -222.1561 -0.040493156 0.15127217 -0.20864742 -0.06410422 -222.1561 0 1357900 -222.1561 -222.1561 -0.0085042482 0.013380796 -0.0049942572 -0.033899283 -222.1561 0 1357928 -222.1561 -222.1561 -0.0024158378 0.017055422 -0.019873144 -0.0044297918 -222.1561 0 Loop time of 5.23413 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.153382558 -222.156095839 -222.156095839 Force two-norm initial, final = 0.756734 6.1203e-05 Force max component initial, final = 0.65999 4.38667e-05 Final line search alpha, max atom move = 1 4.38667e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4295 | 4.4295 | 4.4295 | 0.0 | 84.63 Neigh | 0.21398 | 0.21398 | 0.21398 | 0.0 | 4.09 Comm | 0.16494 | 0.16494 | 0.16494 | 0.0 | 3.15 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.02 Other | | 0.4244 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1357928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357928 -222.21634 -222.21634 -46.312828 142.46445 -38.190839 -243.21209 -222.21634 0 1358000 -222.21815 -222.21815 0.0064425389 -0.24195788 -1.2844481 1.5457336 -222.21815 0 1358100 -222.21818 -222.21818 -0.27124045 -0.58376215 1.022809 -1.2527683 -222.21818 0 1358200 -222.21818 -222.21818 -0.17865976 0.79914925 -0.28524789 -1.0498806 -222.21818 0 1358300 -222.21818 -222.21818 -0.28046254 -0.62648045 -0.10996966 -0.10493752 -222.21818 0 1358400 -222.21818 -222.21818 0.029194442 0.0065894285 0.026404319 0.054589577 -222.21818 0 1358500 -222.21818 -222.21818 0.001174531 0.0023177773 0.0011617059 4.4109896e-05 -222.21818 0 1358506 -222.21818 -222.21818 8.382866e-05 9.2871963e-05 -1.1589325e-05 0.00017020334 -222.21818 0 Loop time of 5.86624 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.216342513 -222.218180951 -222.218180951 Force two-norm initial, final = 0.640825 5.08041e-07 Force max component initial, final = 0.536786 3.75709e-07 Final line search alpha, max atom move = 1 3.75709e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.097 | 5.097 | 5.097 | 0.0 | 86.89 Neigh | 0.23639 | 0.23639 | 0.23639 | 0.0 | 4.03 Comm | 0.18326 | 0.18326 | 0.18326 | 0.0 | 3.12 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.02 Other | | 0.3482 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358506 -222.25869 -222.25869 -53.574858 61.7954 -33.979886 -188.54009 -222.25869 0 1358600 -222.25964 -222.25964 4.5787409 0.067880116 10.57396 3.0943826 -222.25964 0 1358700 -222.25968 -222.25968 -1.6426765 -0.41424043 0.71231844 -5.2261075 -222.25968 0 1358800 -222.25968 -222.25968 0.10647274 -0.7728677 2.029157 -0.93687103 -222.25968 0 1358900 -222.25968 -222.25968 -0.073207528 0.94292748 -0.71057505 -0.45197501 -222.25968 0 1359000 -222.25968 -222.25968 -0.074135722 -0.094231183 -0.051747275 -0.076428707 -222.25968 0 1359100 -222.25968 -222.25968 -1.2622637e-05 0.002698128 -0.015585871 0.012849875 -222.25968 0 1359200 -222.25968 -222.25968 0.0015305999 0.013355174 0.012290709 -0.021054083 -222.25968 0 1359300 -222.25968 -222.25968 2.7903251e-05 -0.00045968176 0.0002546818 0.00028870972 -222.25968 0 1359315 -222.25968 -222.25968 9.2425905e-05 8.2496083e-05 0.00013203655 6.2745078e-05 -222.25968 0 Loop time of 8.59142 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.258687112 -222.259682328 -222.259682328 Force two-norm initial, final = 0.453838 5.37702e-07 Force max component initial, final = 0.416065 2.91357e-07 Final line search alpha, max atom move = 1 2.91357e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3592 | 7.3592 | 7.3592 | 0.0 | 85.66 Neigh | 0.61505 | 0.61505 | 0.61505 | 0.0 | 7.16 Comm | 0.18142 | 0.18142 | 0.18142 | 0.0 | 2.11 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.021925 | 0.021925 | 0.021925 | 0.0 | 0.26 Other | | 0.4136 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 162 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 : 1359315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359315 -222.2748 -222.2748 -42.015313 -0.86865426 -33.975351 -91.201933 -222.2748 0 1359400 -222.27506 -222.27506 -0.33778448 -1.6577871 1.5869121 -0.94247843 -222.27506 0 1359500 -222.27506 -222.27506 0.90743754 0.44624834 0.88751517 1.3885491 -222.27506 0 1359600 -222.27506 -222.27506 0.11220668 0.23035876 -0.27108408 0.37734537 -222.27506 0 1359700 -222.27506 -222.27506 -0.064751206 -0.085993369 -0.094961714 -0.013298535 -222.27506 0 1359800 -222.27506 -222.27506 0.024068668 0.022600973 0.032223824 0.017381208 -222.27506 0 1359900 -222.27506 -222.27506 0.00017015114 -0.0002238589 -5.3584688e-05 0.00078789701 -222.27506 0 1360000 -222.27506 -222.27506 -9.0211779e-06 -8.672328e-06 -1.2271685e-05 -6.1195211e-06 -222.27506 0 1360100 -222.27506 -222.27506 8.2567189e-09 1.264931e-08 7.2900455e-09 4.8308016e-09 -222.27506 0 1360200 -222.27506 -222.27506 4.65112e-10 -2.2670377e-10 2.1180961e-09 -4.960563e-10 -222.27506 0 1360300 -222.27506 -222.27506 6.0798619e-09 7.161455e-09 6.0132813e-09 5.0648493e-09 -222.27506 0 1360331 -222.27506 -222.27506 6.202082e-10 7.4975309e-09 4.586842e-09 -1.0223748e-08 -222.27506 0 Loop time of 10.2321 on 1 procs for 1016 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274804146 -222.275063325 -222.275063325 Force two-norm initial, final = 0.219458 3.0547e-11 Force max component initial, final = 0.201234 2.25581e-11 Final line search alpha, max atom move = 1 2.25581e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.018 | 9.018 | 9.018 | 0.0 | 88.13 Neigh | 0.28762 | 0.28762 | 0.28762 | 0.0 | 2.81 Comm | 0.26516 | 0.26516 | 0.26516 | 0.0 | 2.59 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0021827 | 0.0021827 | 0.0021827 | 0.0 | 0.02 Other | | 0.6587 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360331 -222.263 -222.263 25.48454 19.904354 1.3572408 55.192024 -222.263 0 1360400 -222.26311 -222.26311 -1.8628884 -3.8647093 -0.99050554 -0.73345028 -222.26311 0 1360500 -222.26311 -222.26311 0.049273355 0.65255957 -0.43747521 -0.067264289 -222.26311 0 1360600 -222.26312 -222.26312 0.1293369 -0.58212631 0.69908822 0.2710488 -222.26312 0 1360700 -222.26312 -222.26312 0.040128053 0.42282128 0.22132052 -0.52375763 -222.26312 0 1360800 -222.26312 -222.26312 -0.010025118 -0.0054916872 -0.018584472 -0.0059991939 -222.26312 0 1360900 -222.26312 -222.26312 -0.0027664016 -0.0026968418 -0.0046253555 -0.00097700732 -222.26312 0 1361000 -222.26312 -222.26312 -0.00083173942 -0.0035951026 -0.0014383968 0.0025382812 -222.26312 0 1361043 -222.26312 -222.26312 1.527623e-05 1.6597445e-05 1.8108538e-05 1.1122707e-05 -222.26312 0 Loop time of 7.13265 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.262995942 -222.263116472 -222.263116472 Force two-norm initial, final = 0.133879 2.70827e-07 Force max component initial, final = 0.121767 6.46617e-08 Final line search alpha, max atom move = 1 6.46617e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5053 | 6.5053 | 6.5053 | 0.0 | 91.21 Neigh | 0.08154 | 0.08154 | 0.08154 | 0.0 | 1.14 Comm | 0.08997 | 0.08997 | 0.08997 | 0.0 | 1.26 Output | 0.020609 | 0.020609 | 0.020609 | 0.0 | 0.29 Modify | 0.021832 | 0.021832 | 0.021832 | 0.0 | 0.31 Other | | 0.4134 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1361043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361043 -222.22275 -222.22275 53.30127 -41.10015 15.213389 185.79057 -222.22275 0 1361100 -222.22367 -222.22367 -0.6864896 2.0240215 -6.435209 2.3517187 -222.22367 0 1361200 -222.2237 -222.2237 0.28655446 1.9322941 0.70510428 -1.777735 -222.2237 0 1361300 -222.2237 -222.2237 0.19224567 0.3325469 -0.45285328 0.69704338 -222.2237 0 1361400 -222.2237 -222.2237 -0.59364061 0.47766077 0.2057228 -2.4643054 -222.2237 0 1361500 -222.2237 -222.2237 0.003292809 0.044379346 -0.0075146724 -0.026986247 -222.2237 0 1361600 -222.2237 -222.2237 0.10504448 0.067271574 0.1083996 0.13946225 -222.2237 0 1361700 -222.2237 -222.2237 0.0042098761 0.012892451 0.0041171067 -0.0043799298 -222.2237 0 1361800 -222.2237 -222.2237 0.00014595228 0.0027338814 -0.0036027577 0.0013067331 -222.2237 0 1361900 -222.2237 -222.2237 2.6115322e-06 1.7575607e-05 1.7205734e-05 -2.6946744e-05 -222.2237 0 1361991 -222.2237 -222.2237 -9.7049109e-08 2.2137667e-07 2.4317087e-07 -7.5569486e-07 -222.2237 0 Loop time of 9.64745 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.22275442 -222.223701267 -222.223701267 Force two-norm initial, final = 0.431148 1.83509e-09 Force max component initial, final = 0.409923 1.66723e-09 Final line search alpha, max atom move = 1 1.66723e-09 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4623 | 8.4623 | 8.4623 | 0.0 | 87.72 Neigh | 0.27155 | 0.27155 | 0.27155 | 0.0 | 2.81 Comm | 0.32524 | 0.32524 | 0.32524 | 0.0 | 3.37 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0020812 | 0.0020812 | 0.0020812 | 0.0 | 0.02 Other | | 0.586 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361991 -222.15868 -222.15868 78.111257 -77.885465 27.679958 284.53928 -222.15868 0 1362000 -222.16027 -222.16027 -97.320054 -180.29323 3.9080894 -115.57502 -222.16027 0 1362100 -222.16082 -222.16082 0.34418046 -0.31339283 0.95268871 0.39324549 -222.16082 0 1362200 -222.16083 -222.16083 -0.055951952 0.57474099 -0.16378286 -0.57881398 -222.16083 0 1362300 -222.16083 -222.16083 0.18614722 0.13106356 0.16020732 0.26717078 -222.16083 0 1362400 -222.16083 -222.16083 0.009684614 0.011683824 0.010751194 0.0066188248 -222.16083 0 1362500 -222.16083 -222.16083 -4.4915449e-05 0.0010984191 -0.00086088849 -0.00037227695 -222.16083 0 1362563 -222.16083 -222.16083 0.00026963467 -0.00067244405 0.00053485463 0.00094649341 -222.16083 0 Loop time of 5.92102 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.1586832 -222.160827572 -222.160827572 Force two-norm initial, final = 0.669176 2.82968e-06 Force max component initial, final = 0.627884 2.08837e-06 Final line search alpha, max atom move = 1 2.08837e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0288 | 5.0288 | 5.0288 | 0.0 | 84.93 Neigh | 0.25577 | 0.25577 | 0.25577 | 0.0 | 4.32 Comm | 0.10327 | 0.10327 | 0.10327 | 0.0 | 1.74 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.00 Modify | 0.02158 | 0.02158 | 0.02158 | 0.0 | 0.36 Other | | 0.5114 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 70 Dangerous builds = 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 : 1362563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362563 -222.07874 -222.07874 61.335192 -146.23831 18.534359 311.70952 -222.07874 0 1362600 -222.08142 -222.08142 -0.65657482 -2.2787981 -5.1760431 5.4851167 -222.08142 0 1362700 -222.08161 -222.08161 -0.1875817 -1.2934682 -1.2968392 2.0275623 -222.08161 0 1362800 -222.08162 -222.08162 0.16252963 0.013333347 0.24114827 0.23310727 -222.08162 0 1362900 -222.08162 -222.08162 -0.017827628 -0.043386637 0.025819601 -0.035915849 -222.08162 0 1363000 -222.08162 -222.08162 0.02620013 0.0079996792 0.028357081 0.042243631 -222.08162 0 1363100 -222.08162 -222.08162 -0.0021214304 -0.0040864027 -0.0014406017 -0.00083728686 -222.08162 0 1363200 -222.08162 -222.08162 1.7864486e-05 2.4796873e-05 4.7673156e-05 -1.8876572e-05 -222.08162 0 1363300 -222.08162 -222.08162 1.2016551e-05 3.9092594e-05 6.2307428e-07 -3.6660148e-06 -222.08162 0 1363317 -222.08162 -222.08162 -8.39494e-07 1.4295984e-06 1.177833e-06 -5.1259134e-06 -222.08162 0 Loop time of 7.80791 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 = -222.078742866 -222.081616595 -222.081616595 Force two-norm initial, final = 0.780212 1.29312e-08 Force max component initial, final = 0.687978 1.13115e-08 Final line search alpha, max atom move = 1 1.13115e-08 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7958 | 6.7958 | 6.7958 | 0.0 | 87.04 Neigh | 0.30483 | 0.30483 | 0.30483 | 0.0 | 3.90 Comm | 0.28996 | 0.28996 | 0.28996 | 0.0 | 3.71 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.001632 | 0.001632 | 0.001632 | 0.0 | 0.02 Other | | 0.4154 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 95 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363317 -221.99097 -221.99097 70.493443 -165.68554 24.313644 352.85223 -221.99097 0 1363400 -221.99459 -221.99459 -0.79141284 0.45172175 -1.8169428 -1.0090175 -221.99459 0 1363500 -221.99464 -221.99464 0.17514836 -1.2310608 0.97922412 0.77728173 -221.99464 0 1363600 -221.99464 -221.99464 -0.12665045 -0.53781471 0.16550785 -0.0076444928 -221.99464 0 1363700 -221.99464 -221.99464 0.18263557 0.24832551 0.096174074 0.20340712 -221.99464 0 1363800 -221.99464 -221.99464 0.05706459 0.061212709 0.068740103 0.041240957 -221.99464 0 1363900 -221.99464 -221.99464 0.0086225157 0.02717227 0.00052294856 -0.0018276719 -221.99464 0 1364000 -221.99464 -221.99464 0.0067002795 -0.011592643 0.015649008 0.016044473 -221.99464 0 1364100 -221.99464 -221.99464 2.1931024e-05 -0.00014937816 0.00024802563 -3.2854399e-05 -221.99464 0 1364200 -221.99464 -221.99464 3.0027542e-07 -2.4344371e-06 4.6330476e-07 2.8719586e-06 -221.99464 0 1364207 -221.99464 -221.99464 -3.6425869e-06 -2.018995e-06 -6.0948932e-06 -2.8138724e-06 -221.99464 0 Loop time of 9.16086 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.990972975 -221.994640941 -221.994640941 Force two-norm initial, final = 0.883403 1.55894e-08 Force max component initial, final = 0.778917 1.34562e-08 Final line search alpha, max atom move = 1 1.34562e-08 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0502 | 8.0502 | 8.0502 | 0.0 | 87.88 Neigh | 0.20131 | 0.20131 | 0.20131 | 0.0 | 2.20 Comm | 0.23042 | 0.23042 | 0.23042 | 0.0 | 2.52 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0019145 | 0.0019145 | 0.0019145 | 0.0 | 0.02 Other | | 0.6767 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1364207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364207 -222.04279 -222.04279 -63.320746 -17.637036 49.212646 -221.53785 -222.04279 0 1364300 -222.04404 -222.04404 -2.6333966 2.3181114 -2.390976 -7.8273253 -222.04404 0 1364400 -222.04406 -222.04406 -2.1981975 -0.19909941 -4.6134189 -1.7820741 -222.04406 0 1364500 -222.04407 -222.04407 -0.39741011 -0.33291229 0.52443681 -1.3837548 -222.04407 0 1364600 -222.04407 -222.04407 0.018555087 0.031178579 0.049774363 -0.02528768 -222.04407 0 1364700 -222.04407 -222.04407 0.0068108413 0.0091575532 -0.002803271 0.014078242 -222.04407 0 1364800 -222.04407 -222.04407 0.026686403 0.044470772 0.012360737 0.0232277 -222.04407 0 1364900 -222.04407 -222.04407 0.015812782 0.025091717 0.0064399015 0.015906728 -222.04407 0 1365000 -222.04407 -222.04407 2.9516043e-06 -0.00064152701 -0.00030692665 0.00095730847 -222.04407 0 1365069 -222.04407 -222.04407 1.6268865e-05 1.7489801e-05 -0.00025864108 0.00028995787 -222.04407 0 Loop time of 8.99094 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.042785308 -222.044066593 -222.044066593 Force two-norm initial, final = 0.513807 8.65708e-07 Force max component initial, final = 0.489157 6.40266e-07 Final line search alpha, max atom move = 1 6.40266e-07 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7469 | 7.7469 | 7.7469 | 0.0 | 86.16 Neigh | 0.45553 | 0.45553 | 0.45553 | 0.0 | 5.07 Comm | 0.12878 | 0.12878 | 0.12878 | 0.0 | 1.43 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.02226 | 0.02226 | 0.02226 | 0.0 | 0.25 Other | | 0.6372 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1365069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365069 -221.95768 -221.95768 87.132255 -145.56001 45.604521 361.35225 -221.95768 0 1365100 -221.96091 -221.96091 14.553593 22.626554 11.781489 9.2527356 -221.96091 0 1365200 -221.96117 -221.96117 4.5371797 8.6482636 0.36226441 4.601011 -221.96117 0 1365300 -221.96117 -221.96117 -0.11630141 0.2450766 -0.43112808 -0.16285274 -221.96117 0 1365400 -221.96117 -221.96117 0.39881095 0.77959334 -0.05533335 0.47217285 -221.96117 0 1365500 -221.96117 -221.96117 0.0040973899 -0.015656464 0.0021095964 0.025839037 -221.96117 0 1365600 -221.96117 -221.96117 -0.00027545717 0.00012234845 -0.00064359017 -0.00030512977 -221.96117 0 1365700 -221.96117 -221.96117 -6.8934439e-06 -8.5376133e-05 4.9263005e-05 1.5432796e-05 -221.96117 0 1365781 -221.96117 -221.96117 2.19023e-07 2.6275456e-07 2.5591583e-07 1.3839861e-07 -221.96117 0 Loop time of 7.38511 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.957676583 -221.961171559 -221.961171559 Force two-norm initial, final = 0.886141 9.00368e-09 Force max component initial, final = 0.797725 1.98148e-09 Final line search alpha, max atom move = 1 1.98148e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2055 | 6.2055 | 6.2055 | 0.0 | 84.03 Neigh | 0.33341 | 0.33341 | 0.33341 | 0.0 | 4.51 Comm | 0.25158 | 0.25158 | 0.25158 | 0.0 | 3.41 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.02 Other | | 0.5928 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365781 -221.87728 -221.87728 85.691951 -140.71707 43.926947 353.86598 -221.87728 0 1365800 -221.88018 -221.88018 6.4219921 -13.962367 35.281051 -2.0527079 -221.88018 0 1365900 -221.88054 -221.88054 1.8657848 2.1900588 2.1840137 1.2232819 -221.88054 0 1366000 -221.88056 -221.88056 0.09228895 1.0236222 -0.19136171 -0.55539366 -221.88056 0 1366100 -221.88056 -221.88056 0.24307089 0.20952204 0.36501622 0.1546744 -221.88056 0 1366200 -221.88056 -221.88056 -0.026188029 -0.020305183 0.043736842 -0.10199575 -221.88056 0 1366300 -221.88056 -221.88056 5.2059158e-06 0.00012976333 -9.4333019e-05 -1.981256e-05 -221.88056 0 1366400 -221.88056 -221.88056 -3.3899598e-06 -1.4481558e-05 4.2817512e-06 2.9927105e-08 -221.88056 0 1366500 -221.88056 -221.88056 1.9308908e-08 2.3645244e-07 2.4201035e-07 -4.2053607e-07 -221.88056 0 1366600 -221.88056 -221.88056 2.0869777e-08 4.879276e-09 4.1918759e-08 1.5811295e-08 -221.88056 0 1366629 -221.88056 -221.88056 1.4441816e-10 4.4231138e-10 2.395358e-10 -2.4859269e-10 -221.88056 0 Loop time of 8.90869 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.877281964 -221.880562022 -221.880562022 Force two-norm initial, final = 0.865974 3.8146e-12 Force max component initial, final = 0.781388 9.77137e-13 Final line search alpha, max atom move = 1 9.77137e-13 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6605 | 7.6605 | 7.6605 | 0.0 | 85.99 Neigh | 0.44982 | 0.44982 | 0.44982 | 0.0 | 5.05 Comm | 0.18217 | 0.18217 | 0.18217 | 0.0 | 2.04 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0018268 | 0.0018268 | 0.0018268 | 0.0 | 0.02 Other | | 0.614 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1366629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366629 -221.80432 -221.80432 78.834477 -127.5435 39.772902 324.27403 -221.80432 0 1366700 -221.80697 -221.80697 2.7811388 -2.7481593 19.158453 -8.0668776 -221.80697 0 1366800 -221.80703 -221.80703 0.16292271 0.028325643 0.25044229 0.2100002 -221.80703 0 1366900 -221.80703 -221.80703 0.3756787 0.18767531 0.19725746 0.74210335 -221.80703 0 1367000 -221.80703 -221.80703 -0.006101703 0.1333737 -0.11621435 -0.035464458 -221.80703 0 1367100 -221.80703 -221.80703 1.0298039e-05 -7.8789678e-05 0.00023267948 -0.00012299568 -221.80703 0 1367162 -221.80703 -221.80703 4.1766772e-06 -1.8464463e-06 1.1765276e-05 2.6112023e-06 -221.80703 0 Loop time of 5.74273 on 1 procs for 533 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.80431639 -221.807028059 -221.807028059 Force two-norm initial, final = 0.792207 1.64578e-07 Force max component initial, final = 0.71622 3.72688e-08 Final line search alpha, max atom move = 1 3.72688e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7167 | 4.7167 | 4.7167 | 0.0 | 82.13 Neigh | 0.50413 | 0.50413 | 0.50413 | 0.0 | 8.78 Comm | 0.19762 | 0.19762 | 0.19762 | 0.0 | 3.44 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.021438 | 0.021438 | 0.021438 | 0.0 | 0.37 Other | | 0.3027 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1367162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367162 -221.74204 -221.74204 67.9687 -108.16603 33.911927 278.1602 -221.74204 0 1367200 -221.74387 -221.74387 -0.91036493 34.347208 -0.050106625 -37.028196 -221.74387 0 1367300 -221.74401 -221.74401 0.085905073 0.65593431 -0.3265357 -0.071683388 -221.74401 0 1367400 -221.74402 -221.74402 0.4198772 0.47498047 0.43690721 0.34774391 -221.74402 0 1367500 -221.74402 -221.74402 8.4802555e-08 -0.042789641 0.086502944 -0.043713049 -221.74402 0 1367600 -221.74402 -221.74402 0.0072198665 0.0067077376 0.0071275936 0.0078242682 -221.74402 0 1367700 -221.74402 -221.74402 1.3338417e-05 8.8244544e-05 -6.6504702e-06 -4.1578823e-05 -221.74402 0 1367800 -221.74402 -221.74402 3.8419696e-08 2.6291341e-07 5.4884673e-07 -6.9650106e-07 -221.74402 0 1367900 -221.74402 -221.74402 1.4077332e-09 2.8579966e-08 -4.2203428e-08 1.7846661e-08 -221.74402 0 1368000 -221.74402 -221.74402 1.1130057e-08 1.6904832e-08 -1.5339729e-09 1.8019314e-08 -221.74402 0 1368056 -221.74402 -221.74402 1.6952856e-09 1.8294917e-09 7.0329379e-10 2.5530712e-09 -221.74402 0 Loop time of 9.19267 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 = -221.742040493 -221.744016031 -221.744016031 Force two-norm initial, final = 0.678452 7.71516e-12 Force max component initial, final = 0.61451 5.63984e-12 Final line search alpha, max atom move = 1 5.63984e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9411 | 7.9411 | 7.9411 | 0.0 | 86.39 Neigh | 0.35441 | 0.35441 | 0.35441 | 0.0 | 3.86 Comm | 0.22593 | 0.22593 | 0.22593 | 0.0 | 2.46 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.022304 | 0.022304 | 0.022304 | 0.0 | 0.24 Other | | 0.6485 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 89 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368056 -221.69264 -221.69264 54.329852 -84.486771 26.968702 220.50763 -221.69264 0 1368100 -221.69382 -221.69382 2.4868818 2.0317199 2.1026542 3.3262713 -221.69382 0 1368200 -221.69386 -221.69386 -2.502171 -2.3715495 -2.1936717 -2.9412919 -221.69386 0 1368300 -221.69387 -221.69387 0.12292942 0.18145493 -0.094756448 0.28208978 -221.69387 0 1368400 -221.69387 -221.69387 0.03448471 0.030689041 0.063742638 0.0090224524 -221.69387 0 1368500 -221.69387 -221.69387 -0.00028679905 -0.0019653249 0.0012331849 -0.00012825712 -221.69387 0 1368600 -221.69387 -221.69387 -0.00043994194 -0.00041177848 -0.00051353743 -0.00039450991 -221.69387 0 1368621 -221.69387 -221.69387 2.4706641e-05 6.4274615e-05 2.7142555e-05 -1.7297248e-05 -221.69387 0 Loop time of 5.90064 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 = -221.692635532 -221.69387181 -221.69387181 Force two-norm initial, final = 0.536838 1.64822e-07 Force max component initial, final = 0.487244 1.42063e-07 Final line search alpha, max atom move = 1 1.42063e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9961 | 4.9961 | 4.9961 | 0.0 | 84.67 Neigh | 0.23361 | 0.23361 | 0.23361 | 0.0 | 3.96 Comm | 0.10276 | 0.10276 | 0.10276 | 0.0 | 1.74 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.02 Other | | 0.5667 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1368621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368621 -221.65749 -221.65749 38.92076 -58.070365 19.409509 155.42313 -221.65749 0 1368700 -221.65809 -221.65809 -0.89342968 -1.3481391 -0.28706467 -1.0450853 -221.65809 0 1368800 -221.6581 -221.6581 -0.46269673 0.29299802 -0.60073284 -1.0803554 -221.6581 0 1368900 -221.6581 -221.6581 -0.22166927 -0.29802957 -0.099508522 -0.26746971 -221.6581 0 1369000 -221.6581 -221.6581 -0.008630039 -0.010854193 -0.012009483 -0.0030264408 -221.6581 0 1369100 -221.6581 -221.6581 -0.00021551883 0.00088615129 -0.00032153843 -0.0012111693 -221.6581 0 1369200 -221.6581 -221.6581 -1.6119476e-05 1.1078167e-05 -2.0331459e-05 -3.9105136e-05 -221.6581 0 1369300 -221.6581 -221.6581 -1.4858203e-07 -7.6548873e-07 2.4532335e-07 7.4419286e-08 -221.6581 0 1369400 -221.6581 -221.6581 9.5873116e-08 1.7335624e-07 9.5484798e-09 1.0471463e-07 -221.6581 0 1369500 -221.6581 -221.6581 -1.1746105e-09 -6.6959971e-09 4.9898329e-10 2.6731824e-09 -221.6581 0 1369537 -221.6581 -221.6581 -2.1747693e-09 -3.576108e-09 2.4904938e-10 -3.1972494e-09 -221.6581 0 Loop time of 9.24635 on 1 procs for 916 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.657485752 -221.658102012 -221.658102012 Force two-norm initial, final = 0.377359 1.45691e-11 Force max component initial, final = 0.343487 7.90473e-12 Final line search alpha, max atom move = 1 7.90473e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2027 | 8.2027 | 8.2027 | 0.0 | 88.71 Neigh | 0.12593 | 0.12593 | 0.12593 | 0.0 | 1.36 Comm | 0.23677 | 0.23677 | 0.23677 | 0.0 | 2.56 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.022337 | 0.022337 | 0.022337 | 0.0 | 0.24 Other | | 0.6583 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1369537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369537 -221.63844 -221.63844 21.16885 -39.866668 3.2385329 100.13469 -221.63844 0 1369600 -221.63866 -221.63866 0.82199662 0.77542171 1.5258807 0.16468748 -221.63866 0 1369700 -221.63866 -221.63866 0.18298126 0.28028618 -0.18334002 0.45199762 -221.63866 0 1369800 -221.63866 -221.63866 0.061436628 0.046155879 0.05376089 0.084393116 -221.63866 0 1369900 -221.63866 -221.63866 0.037835927 -0.02070862 -0.23176599 0.36598239 -221.63866 0 1369970 -221.63866 -221.63866 0.00020288129 0.0019068705 0.0015150164 -0.002813243 -221.63866 0 Loop time of 4.45608 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 = -221.638436347 -221.638661313 -221.638661313 Force two-norm initial, final = 0.242146 8.5641e-06 Force max component initial, final = 0.221325 6.21793e-06 Final line search alpha, max atom move = 1 6.21793e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8147 | 3.8147 | 3.8147 | 0.0 | 85.61 Neigh | 0.2019 | 0.2019 | 0.2019 | 0.0 | 4.53 Comm | 0.096088 | 0.096088 | 0.096088 | 0.0 | 2.16 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.02 Other | | 0.3423 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1369970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369970 -221.63632 -221.63632 9.3687952 -1.8138325 -0.19166283 30.111881 -221.63632 0 1370000 -221.63635 -221.63635 1.5957292 1.8410802 0.74920682 2.1969005 -221.63635 0 1370100 -221.63635 -221.63635 0.18042872 -0.76489589 1.3310331 -0.02485101 -221.63635 0 1370200 -221.63635 -221.63635 0.1270502 0.18607803 -0.00084142801 0.19591401 -221.63635 0 1370300 -221.63635 -221.63635 0.10449101 0.33600525 0.20174561 -0.22427782 -221.63635 0 1370400 -221.63635 -221.63635 0.010446963 0.041810115 -0.0067965912 -0.0036726346 -221.63635 0 1370500 -221.63635 -221.63635 0.00083047685 0.0010033871 0.0020571125 -0.00056906911 -221.63635 0 1370600 -221.63635 -221.63635 1.3840103e-05 1.1229099e-05 2.3431496e-05 6.859714e-06 -221.63635 0 1370675 -221.63635 -221.63635 -1.7448235e-08 -5.4876638e-08 3.5992555e-09 -1.067322e-09 -221.63635 0 Loop time of 7.02568 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 = -221.636317508 -221.636353005 -221.636353005 Force two-norm initial, final = 0.0681657 9.10054e-09 Force max component initial, final = 0.0665611 1.83541e-09 Final line search alpha, max atom move = 1 1.83541e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2586 | 6.2586 | 6.2586 | 0.0 | 89.08 Neigh | 0.06861 | 0.06861 | 0.06861 | 0.0 | 0.98 Comm | 0.12535 | 0.12535 | 0.12535 | 0.0 | 1.78 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.021944 | 0.021944 | 0.021944 | 0.0 | 0.31 Other | | 0.5509 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370675 -221.65016 -221.65016 -1.0386266 45.421426 4.7641258 -53.301431 -221.65016 0 1370700 -221.65024 -221.65024 -1.6689759 -1.4498918 -0.87326795 -2.6837679 -221.65024 0 1370800 -221.65025 -221.65025 -0.95980691 -0.60593061 -1.1277352 -1.1457549 -221.65025 0 1370900 -221.65025 -221.65025 -0.72683805 -0.62839875 -1.3281155 -0.22399984 -221.65025 0 1371000 -221.65025 -221.65025 0.044606752 0.054723353 0.14446986 -0.065372957 -221.65025 0 1371100 -221.65025 -221.65025 -0.0031774726 -0.014763393 0.051305049 -0.046074074 -221.65025 0 1371200 -221.65025 -221.65025 -0.00019685856 0.0081647883 -0.0048068604 -0.0039485036 -221.65025 0 1371300 -221.65025 -221.65025 -4.0605733e-05 -7.7745969e-05 -1.8465298e-05 -2.5605933e-05 -221.65025 0 1371400 -221.65025 -221.65025 -6.3020476e-06 -5.4806828e-06 -6.7217895e-06 -6.7036706e-06 -221.65025 0 1371500 -221.65025 -221.65025 3.2305624e-09 6.9563505e-09 3.9110404e-09 -1.1757035e-09 -221.65025 0 1371599 -221.65025 -221.65025 -1.240615e-09 -6.3868079e-10 -7.8046071e-10 -2.3027035e-09 -221.65025 0 Loop time of 9.21848 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.650164294 -221.650248652 -221.650248652 Force two-norm initial, final = 0.157675 5.84449e-12 Force max component initial, final = 0.117824 5.0904e-12 Final line search alpha, max atom move = 1 5.0904e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1659 | 8.1659 | 8.1659 | 0.0 | 88.58 Neigh | 0.11042 | 0.11042 | 0.11042 | 0.0 | 1.20 Comm | 0.19136 | 0.19136 | 0.19136 | 0.0 | 2.08 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.04262 | 0.04262 | 0.04262 | 0.0 | 0.46 Other | | 0.7078 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371599 -221.67959 -221.67959 -31.33319 47.895681 -15.36039 -126.53486 -221.67959 0 1371600 -221.67962 -221.67962 18.647127 31.034012 12.008818 12.89855 -221.67962 0 1371700 -221.68002 -221.68002 1.0767197 1.2325464 0.17675529 1.8208573 -221.68002 0 1371800 -221.68002 -221.68002 0.52793041 0.9546722 1.105235 -0.476116 -221.68002 0 1371900 -221.68002 -221.68002 -0.031080019 -0.041408409 -0.069624944 0.017793296 -221.68002 0 1372000 -221.68002 -221.68002 -2.9198275e-05 -0.000887864 0.001321751 -0.00052148178 -221.68002 0 1372100 -221.68002 -221.68002 2.4961337e-06 1.8090217e-06 6.9982989e-06 -1.3189194e-06 -221.68002 0 1372200 -221.68002 -221.68002 7.5573928e-09 -3.5432632e-08 4.7261778e-08 1.0843032e-08 -221.68002 0 1372300 -221.68002 -221.68002 3.2262024e-09 2.0961768e-08 -2.5505039e-09 -8.7326564e-09 -221.68002 0 1372400 -221.68002 -221.68002 2.3668455e-09 -7.1404705e-10 6.7817625e-09 1.032821e-09 -221.68002 0 1372417 -221.68002 -221.68002 -4.6040295e-10 -2.8502065e-09 -1.1962409e-10 1.5886217e-09 -221.68002 0 Loop time of 8.29241 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.679592103 -221.680021126 -221.680021126 Force two-norm initial, final = 0.307695 7.31892e-12 Force max component initial, final = 0.279704 6.29935e-12 Final line search alpha, max atom move = 1 6.29935e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2024 | 7.2024 | 7.2024 | 0.0 | 86.86 Neigh | 0.19092 | 0.19092 | 0.19092 | 0.0 | 2.30 Comm | 0.27019 | 0.27019 | 0.27019 | 0.0 | 3.26 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0017629 | 0.0017629 | 0.0017629 | 0.0 | 0.02 Other | | 0.6268 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1372417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372417 -221.72336 -221.72336 -45.971813 73.052285 -22.364444 -188.60328 -221.72336 0 1372500 -221.72431 -221.72431 -1.2414476 -0.63375342 -3.8821109 0.79152137 -221.72431 0 1372600 -221.72432 -221.72432 -0.21037716 -0.14010014 -0.42928027 -0.061751065 -221.72432 0 1372700 -221.72432 -221.72432 -0.016647267 -0.10022332 -0.041449596 0.091731114 -221.72432 0 1372800 -221.72432 -221.72432 0.0053651964 0.0086086168 -0.010918943 0.018405916 -221.72432 0 1372900 -221.72432 -221.72432 3.2809983e-05 7.8164432e-05 -0.00025712438 0.00027738989 -221.72432 0 1372980 -221.72432 -221.72432 4.9274053e-05 6.9179463e-05 2.0188135e-05 5.8454561e-05 -221.72432 0 Loop time of 5.90031 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 = -221.723359197 -221.724318708 -221.724318708 Force two-norm initial, final = 0.459728 2.07195e-07 Force max component initial, final = 0.416864 1.52868e-07 Final line search alpha, max atom move = 1 1.52868e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8886 | 4.8886 | 4.8886 | 0.0 | 82.85 Neigh | 0.36039 | 0.36039 | 0.36039 | 0.0 | 6.11 Comm | 0.21703 | 0.21703 | 0.21703 | 0.0 | 3.68 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.02 Other | | 0.433 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 78 Dangerous builds = 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 : 1372980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372980 -221.78129 -221.78129 -60.267063 105.86508 -40.538484 -246.12778 -221.78129 0 1373000 -221.78271 -221.78271 -1.830836 29.103427 -27.729604 -6.8663306 -221.78271 0 1373100 -221.78293 -221.78293 -0.95263364 -0.93746585 -1.8140999 -0.10633518 -221.78293 0 1373200 -221.78294 -221.78294 -0.16815884 0.64132491 -0.61561735 -0.53018407 -221.78294 0 1373300 -221.78294 -221.78294 -0.6154657 0.12225542 -1.111842 -0.85681054 -221.78294 0 1373400 -221.78294 -221.78294 0.098679072 -0.077196621 -0.024080636 0.39731447 -221.78294 0 1373500 -221.78294 -221.78294 -0.0014245211 -0.024224426 -0.0012007425 0.021151606 -221.78294 0 1373600 -221.78294 -221.78294 9.3175365e-05 -0.0010741376 0.00049075727 0.00086290643 -221.78294 0 1373649 -221.78294 -221.78294 -0.00029126665 -0.0013450359 -0.0010671879 0.0015384239 -221.78294 0 Loop time of 7.00664 on 1 procs for 669 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.78128738 -221.782937399 -221.782937399 Force two-norm initial, final = 0.611499 5.16559e-06 Force max component initial, final = 0.543929 3.40005e-06 Final line search alpha, max atom move = 1 3.40005e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7681 | 5.7681 | 5.7681 | 0.0 | 82.32 Neigh | 0.45729 | 0.45729 | 0.45729 | 0.0 | 6.53 Comm | 0.22977 | 0.22977 | 0.22977 | 0.0 | 3.28 Output | 0.020611 | 0.020611 | 0.020611 | 0.0 | 0.29 Modify | 0.0013494 | 0.0013494 | 0.0013494 | 0.0 | 0.02 Other | | 0.5295 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 104 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373649 -221.85172 -221.85172 -72.435031 123.64449 -46.84209 -294.1075 -221.85172 0 1373700 -221.85401 -221.85401 15.621907 34.970446 0.025749696 11.869525 -221.85401 0 1373800 -221.85409 -221.85409 2.0191274 -8.0590875 5.9903302 8.1261394 -221.85409 0 1373900 -221.8541 -221.8541 -0.027309985 -0.022792676 -0.18727785 0.12814057 -221.8541 0 1374000 -221.8541 -221.8541 -0.082796812 -0.086373628 -0.088035043 -0.073981764 -221.8541 0 1374100 -221.8541 -221.8541 -0.0031734256 -0.023599874 0.026011848 -0.011932251 -221.8541 0 1374183 -221.8541 -221.8541 0.00028315848 -0.0041843012 0.0054099377 -0.00037616107 -221.8541 0 Loop time of 5.69062 on 1 procs for 534 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.851719105 -221.854099326 -221.854099326 Force two-norm initial, final = 0.727646 1.5792e-05 Force max component initial, final = 0.649837 1.19519e-05 Final line search alpha, max atom move = 1 1.19519e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8111 | 4.8111 | 4.8111 | 0.0 | 84.54 Neigh | 0.35051 | 0.35051 | 0.35051 | 0.0 | 6.16 Comm | 0.082474 | 0.082474 | 0.082474 | 0.0 | 1.45 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.02 Other | | 0.4453 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374183 -221.93108 -221.93108 -80.358195 125.58761 -40.058234 -326.60396 -221.93108 0 1374200 -221.93369 -221.93369 8.5258033 -6.9825454 -7.3432649 39.90322 -221.93369 0 1374300 -221.93406 -221.93406 2.0375609 0.41153997 0.05794826 5.6431944 -221.93406 0 1374400 -221.93407 -221.93407 0.036202413 -0.43670583 -0.31621183 0.8615249 -221.93407 0 1374500 -221.93407 -221.93407 0.076469286 -0.1033191 -0.068949812 0.40167677 -221.93407 0 1374600 -221.93407 -221.93407 0.022168024 0.026398058 0.057670487 -0.017564472 -221.93407 0 1374700 -221.93407 -221.93407 0.011951485 0.0096705432 0.0077256734 0.018458239 -221.93407 0 1374800 -221.93407 -221.93407 5.1416836e-05 0.00030213256 -0.00035824678 0.00021036473 -221.93407 0 1374900 -221.93407 -221.93407 -3.6515999e-08 -2.6153579e-07 2.0505287e-07 -5.3065077e-08 -221.93407 0 1375000 -221.93407 -221.93407 3.7892806e-09 1.2890756e-08 7.7513038e-09 -9.2742182e-09 -221.93407 0 1375083 -221.93407 -221.93407 2.2668533e-09 2.4008443e-09 6.2818586e-09 -1.8821429e-09 -221.93407 0 Loop time of 9.21464 on 1 procs for 900 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.93108307 -221.934068675 -221.934068675 Force two-norm initial, final = 0.795355 1.54717e-11 Force max component initial, final = 0.721476 1.38747e-11 Final line search alpha, max atom move = 1 1.38747e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1497 | 8.1497 | 8.1497 | 0.0 | 88.44 Neigh | 0.20154 | 0.20154 | 0.20154 | 0.0 | 2.19 Comm | 0.29096 | 0.29096 | 0.29096 | 0.0 | 3.16 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.022145 | 0.022145 | 0.022145 | 0.0 | 0.24 Other | | 0.5499 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375083 -222.01462 -222.01462 -83.083551 132.7 -42.328587 -339.62207 -222.01462 0 1375100 -222.01746 -222.01746 8.4813631 10.154193 -3.115035 18.404931 -222.01746 0 1375200 -222.01789 -222.01789 -4.9135755 6.2411342 -0.94028258 -20.041578 -222.01789 0 1375300 -222.01793 -222.01793 1.0411115 3.661527 1.6797948 -2.2179872 -222.01793 0 1375400 -222.01793 -222.01793 0.37697247 0.25005316 1.809198 -0.92833377 -222.01793 0 1375500 -222.01793 -222.01793 0.06117464 -0.15296619 0.43624891 -0.099758794 -222.01793 0 1375600 -222.01793 -222.01793 0.042694154 0.046411845 0.060586709 0.021083909 -222.01793 0 1375608 -222.01793 -222.01793 0.0027126567 0.0074090251 0.0016498837 -0.00092093884 -222.01793 0 Loop time of 5.98778 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.014623434 -222.017934672 -222.017934672 Force two-norm initial, final = 0.829051 2.27861e-05 Force max component initial, final = 0.750049 1.63548e-05 Final line search alpha, max atom move = 1 1.63548e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6441 | 4.6441 | 4.6441 | 0.0 | 77.56 Neigh | 0.79072 | 0.79072 | 0.79072 | 0.0 | 13.21 Comm | 0.13159 | 0.13159 | 0.13159 | 0.0 | 2.20 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.02 Other | | 0.4201 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 192 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 : 1375608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375608 -222.09676 -222.09676 -80.250042 131.48614 -42.045536 -330.19074 -222.09676 0 1375700 -222.0999 -222.0999 3.100536 -0.97102592 3.5049766 6.7676572 -222.0999 0 1375800 -222.09997 -222.09997 0.089910376 -1.5353321 -0.42559701 2.2306603 -222.09997 0 1375900 -222.09997 -222.09997 0.64774154 0.34609318 0.86369806 0.73343337 -222.09997 0 1376000 -222.09997 -222.09997 0.008500137 0.0080526274 0.016853016 0.00059476809 -222.09997 0 1376100 -222.09997 -222.09997 -8.1333025e-05 -0.00038656618 -0.00054966105 0.00069222816 -222.09997 0 1376200 -222.09997 -222.09997 -2.534738e-06 -5.0007381e-05 2.9184029e-05 1.3219138e-05 -222.09997 0 1376286 -222.09997 -222.09997 -1.0948494e-06 -5.7832695e-08 -4.1079204e-06 8.8120472e-07 -222.09997 0 Loop time of 7.18388 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 = -222.096756861 -222.099966287 -222.099966287 Force two-norm initial, final = 0.808411 2.41804e-08 Force max component initial, final = 0.729038 9.06891e-09 Final line search alpha, max atom move = 1 9.06891e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1043 | 6.1043 | 6.1043 | 0.0 | 84.97 Neigh | 0.38052 | 0.38052 | 0.38052 | 0.0 | 5.30 Comm | 0.15308 | 0.15308 | 0.15308 | 0.0 | 2.13 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.02 Other | | 0.5445 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1376286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376286 -222.17089 -222.17089 -57.592 150.85495 -34.605229 -289.02572 -222.17089 0 1376300 -222.17293 -222.17293 -15.522704 -48.367238 -2.4221041 4.2212306 -222.17293 0 1376400 -222.17341 -222.17341 2.297089 3.6961913 6.3626547 -3.167579 -222.17341 0 1376500 -222.17343 -222.17343 -0.033260333 0.82794777 -1.3950925 0.46736375 -222.17343 0 1376600 -222.17343 -222.17343 0.081869489 0.16962925 0.11937839 -0.043399169 -222.17343 0 1376700 -222.17343 -222.17343 0.31891286 -0.10507744 0.55608732 0.50572869 -222.17343 0 1376800 -222.17343 -222.17343 -0.019530529 -0.0029531303 -0.032883336 -0.02275512 -222.17343 0 1376900 -222.17343 -222.17343 0.0051470491 0.0038331912 -0.0034055831 0.015013539 -222.17343 0 1377000 -222.17343 -222.17343 0.0055421108 0.0056109086 0.0059386868 0.0050767369 -222.17343 0 1377100 -222.17343 -222.17343 2.5715217e-08 3.4109957e-08 2.0346763e-08 2.268893e-08 -222.17343 0 1377153 -222.17343 -222.17343 3.7919238e-08 2.2555256e-08 5.4605407e-08 3.6597052e-08 -222.17343 0 Loop time of 9.46187 on 1 procs for 867 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 = -222.170892915 -222.173432625 -222.173432625 Force two-norm initial, final = 0.739366 1.61101e-10 Force max component initial, final = 0.637999 1.2053e-10 Final line search alpha, max atom move = 1 1.2053e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2473 | 8.2473 | 8.2473 | 0.0 | 87.16 Neigh | 0.38409 | 0.38409 | 0.38409 | 0.0 | 4.06 Comm | 0.24688 | 0.24688 | 0.24688 | 0.0 | 2.61 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.001745 | 0.001745 | 0.001745 | 0.0 | 0.02 Other | | 0.5815 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 106 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 : 1377153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377153 -222.22927 -222.22927 -55.519615 95.436558 -31.908124 -230.08728 -222.22927 0 1377200 -222.23082 -222.23082 -1.0460531 -0.49339612 3.1649495 -5.8097126 -222.23082 0 1377300 -222.23091 -222.23091 0.087966806 1.2700309 -3.1665316 2.1604012 -222.23091 0 1377400 -222.23091 -222.23091 -0.1888172 -0.1656949 -0.32118887 -0.079567817 -222.23091 0 1377500 -222.23091 -222.23091 -0.21844248 -0.31510854 -0.12269006 -0.21752884 -222.23091 0 1377600 -222.23091 -222.23091 0.12934192 0.1242214 0.2643767 -0.00057235543 -222.23091 0 1377700 -222.23091 -222.23091 0.072404045 -0.055307111 -0.049785375 0.32230462 -222.23091 0 1377800 -222.23091 -222.23091 0.0088008104 -0.057093604 0.029454204 0.054041831 -222.23091 0 1377900 -222.23091 -222.23091 -0.0095876019 -0.0071120398 -0.01073371 -0.010917056 -222.23091 0 1377986 -222.23091 -222.23091 -0.00064248727 -0.00057954375 -0.002277549 0.00092963093 -222.23091 0 Loop time of 9.045 on 1 procs for 833 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.229271765 -222.230913205 -222.230913205 Force two-norm initial, final = 0.567611 5.59029e-06 Force max component initial, final = 0.507811 5.02634e-06 Final line search alpha, max atom move = 1 5.02634e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8199 | 7.8199 | 7.8199 | 0.0 | 86.46 Neigh | 0.31678 | 0.31678 | 0.31678 | 0.0 | 3.50 Comm | 0.26967 | 0.26967 | 0.26967 | 0.0 | 2.98 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0016956 | 0.0016956 | 0.0016956 | 0.0 | 0.02 Other | | 0.6367 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377986 -222.26466 -222.26466 -46.841363 42.468038 -21.566333 -161.4258 -222.26466 0 1378000 -222.26523 -222.26523 1.4756011 12.610007 -4.9091941 -3.2740095 -222.26523 0 1378100 -222.26537 -222.26537 -1.3180432 -1.6632833 0.85803797 -3.1488841 -222.26537 0 1378200 -222.26538 -222.26538 -0.013730289 -0.032927015 -0.090363565 0.082099714 -222.26538 0 1378300 -222.26538 -222.26538 -0.076950579 -0.17668891 -0.15228782 0.098124992 -222.26538 0 1378400 -222.26538 -222.26538 -0.059800784 -0.06026436 -0.080820373 -0.03831762 -222.26538 0 1378500 -222.26538 -222.26538 -0.0026411288 0.0048712132 -0.011422078 -0.0013725212 -222.26538 0 1378600 -222.26538 -222.26538 0.014709961 0.016426929 0.013236796 0.014466158 -222.26538 0 1378700 -222.26538 -222.26538 0.0032317851 0.00051053739 0.00066035067 0.0085244672 -222.26538 0 1378800 -222.26538 -222.26538 2.3715135e-06 -4.5888786e-06 1.8346296e-05 -6.6428773e-06 -222.26538 0 1378900 -222.26538 -222.26538 -1.2954464e-06 -1.8906559e-06 -2.3025725e-06 3.0688936e-07 -222.26538 0 1379000 -222.26538 -222.26538 -9.4257307e-10 4.6358195e-10 -5.3613683e-10 -2.7551643e-09 -222.26538 0 1379026 -222.26538 -222.26538 1.3801655e-09 1.6788888e-09 -9.8635799e-11 2.5602435e-09 -222.26538 0 Loop time of 11.1098 on 1 procs for 1040 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 = -222.264659776 -222.265376908 -222.265376908 Force two-norm initial, final = 0.379681 7.072e-12 Force max component initial, final = 0.356218 5.65004e-12 Final line search alpha, max atom move = 1 5.65004e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9009 | 9.9009 | 9.9009 | 0.0 | 89.12 Neigh | 0.21984 | 0.21984 | 0.21984 | 0.0 | 1.98 Comm | 0.30445 | 0.30445 | 0.30445 | 0.0 | 2.74 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0020761 | 0.0020761 | 0.0020761 | 0.0 | 0.02 Other | | 0.6821 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379026 -222.27272 -222.27272 -27.714395 -6.7677716 -20.844942 -55.530472 -222.27272 0 1379100 -222.27284 -222.27284 1.8449562 4.1865256 1.689343 -0.34100001 -222.27284 0 1379200 -222.27285 -222.27285 0.89235375 1.2838674 0.56374947 0.82944443 -222.27285 0 1379300 -222.27285 -222.27285 0.95450136 2.0517442 0.48383653 0.32792333 -222.27285 0 1379400 -222.27285 -222.27285 -0.17999207 -0.21808546 -0.17978018 -0.14211056 -222.27285 0 1379500 -222.27285 -222.27285 -0.090455771 -0.1258831 -0.095293832 -0.050190379 -222.27285 0 1379600 -222.27285 -222.27285 -0.072729481 -0.17733125 0.034761797 -0.07561899 -222.27285 0 1379700 -222.27285 -222.27285 -0.00052030141 -0.00065262365 -0.00041172172 -0.00049655885 -222.27285 0 1379786 -222.27285 -222.27285 -3.3615895e-08 -2.4805139e-06 -2.979748e-06 5.3594142e-06 -222.27285 0 Loop time of 8.15543 on 1 procs for 760 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 = -222.272721607 -222.272852343 -222.272852343 Force two-norm initial, final = 0.135234 1.53373e-08 Force max component initial, final = 0.122524 1.18251e-08 Final line search alpha, max atom move = 1 1.18251e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2047 | 7.2047 | 7.2047 | 0.0 | 88.34 Neigh | 0.14962 | 0.14962 | 0.14962 | 0.0 | 1.83 Comm | 0.2376 | 0.2376 | 0.2376 | 0.0 | 2.91 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.017826 | 0.017826 | 0.017826 | 0.0 | 0.22 Other | | 0.5455 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1379786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379786 -222.25247 -222.25247 26.622412 -22.802932 15.064854 87.605313 -222.25247 0 1379800 -222.25268 -222.25268 0.24654503 1.3987826 4.190778 -4.8499255 -222.25268 0 1379900 -222.25272 -222.25272 1.3338881 0.50549418 3.5770861 -0.080915951 -222.25272 0 1380000 -222.25272 -222.25272 0.16682202 0.19014935 0.73073503 -0.42041831 -222.25272 0 1380100 -222.25272 -222.25272 0.010789171 -0.17424622 0.005341463 0.20127227 -222.25272 0 1380200 -222.25272 -222.25272 -0.031435595 -0.1947175 0.2307219 -0.13031119 -222.25272 0 1380300 -222.25272 -222.25272 -0.003009735 -0.021016413 -0.0020346892 0.014021898 -222.25272 0 1380400 -222.25272 -222.25272 0.0088800439 0.0061567929 0.0019086806 0.018574658 -222.25272 0 1380435 -222.25272 -222.25272 -0.00071927042 0.0042842109 -0.0051893893 -0.0012526329 -222.25272 0 Loop time of 6.96727 on 1 procs for 649 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 = -222.25247091 -222.252721197 -222.252721197 Force two-norm initial, final = 0.208274 1.71914e-05 Force max component initial, final = 0.193282 1.14496e-05 Final line search alpha, max atom move = 1 1.14496e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0416 | 6.0416 | 6.0416 | 0.0 | 86.71 Neigh | 0.17122 | 0.17122 | 0.17122 | 0.0 | 2.46 Comm | 0.13873 | 0.13873 | 0.13873 | 0.0 | 1.99 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0013316 | 0.0013316 | 0.0013316 | 0.0 | 0.02 Other | | 0.6141 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1380435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380435 -222.20467 -222.20467 60.979685 -61.641141 28.439441 216.14075 -222.20467 0 1380500 -222.20591 -222.20591 0.82639744 -3.6553223 5.6273074 0.50720728 -222.20591 0 1380600 -222.20594 -222.20594 1.848193 1.9713204 1.6825259 1.8907327 -222.20594 0 1380700 -222.20594 -222.20594 0.35737966 -0.46653814 0.80109701 0.73758012 -222.20594 0 1380800 -222.20594 -222.20594 0.086310953 0.09312365 1.2110098 -1.0452006 -222.20594 0 1380900 -222.20594 -222.20594 -0.0071408238 0.0027687243 0.018344839 -0.042536034 -222.20594 0 1381000 -222.20594 -222.20594 0.0062282966 -0.0070850497 -0.011805873 0.037575812 -222.20594 0 1381100 -222.20594 -222.20594 0.0020031935 0.001633765 0.0012118574 0.0031639582 -222.20594 0 1381200 -222.20594 -222.20594 -3.1216806e-05 -2.9664078e-05 -4.3587032e-05 -2.0399309e-05 -222.20594 0 1381300 -222.20594 -222.20594 2.5395389e-08 4.1568715e-08 1.0582099e-08 2.4035355e-08 -222.20594 0 1381365 -222.20594 -222.20594 -1.1218334e-08 1.6156503e-08 1.9963086e-09 -5.1807812e-08 -222.20594 0 Loop time of 10.0385 on 1 procs for 930 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 = -222.204670486 -222.205942322 -222.205942322 Force two-norm initial, final = 0.511324 1.20967e-10 Force max component initial, final = 0.4769 1.14301e-10 Final line search alpha, max atom move = 1 1.14301e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.714 | 8.714 | 8.714 | 0.0 | 86.81 Neigh | 0.28427 | 0.28427 | 0.28427 | 0.0 | 2.83 Comm | 0.20382 | 0.20382 | 0.20382 | 0.0 | 2.03 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0019448 | 0.0019448 | 0.0019448 | 0.0 | 0.02 Other | | 0.8341 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1381365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381365 -222.13595 -222.13595 62.560099 -126.46124 32.729689 281.41185 -222.13595 0 1381400 -222.13796 -222.13796 16.993981 35.842099 45.053696 -29.913853 -222.13796 0 1381500 -222.13826 -222.13826 0.55597839 0.56915683 0.16756674 0.93121161 -222.13826 0 1381600 -222.13827 -222.13827 0.30489481 0.55640485 -0.023121197 0.38140077 -222.13827 0 1381700 -222.13827 -222.13827 -0.13483363 -0.32395267 -0.022287467 -0.058260757 -222.13827 0 1381800 -222.13827 -222.13827 0.020390447 0.034825351 0.037189242 -0.010843252 -222.13827 0 1381900 -222.13827 -222.13827 -0.004318393 -0.012356956 -0.015699886 0.015101663 -222.13827 0 1382000 -222.13827 -222.13827 -0.00016534193 0.00070913414 0.0012493315 -0.0024544914 -222.13827 0 1382100 -222.13827 -222.13827 1.2775612e-07 -1.4777102e-05 1.7645474e-05 -2.485104e-06 -222.13827 0 1382200 -222.13827 -222.13827 4.2741052e-09 -2.1395928e-08 2.4997728e-09 3.1718471e-08 -222.13827 0 1382270 -222.13827 -222.13827 5.7138848e-10 -1.6966704e-09 5.7662085e-10 2.834215e-09 -222.13827 0 Loop time of 9.95061 on 1 procs for 905 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.135950587 -222.138269684 -222.138269684 Force two-norm initial, final = 0.70059 7.77397e-12 Force max component initial, final = 0.621012 6.25376e-12 Final line search alpha, max atom move = 1 6.25376e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6938 | 8.6938 | 8.6938 | 0.0 | 87.37 Neigh | 0.3753 | 0.3753 | 0.3753 | 0.0 | 3.77 Comm | 0.34356 | 0.34356 | 0.34356 | 0.0 | 3.45 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0019386 | 0.0019386 | 0.0019386 | 0.0 | 0.02 Other | | 0.5357 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382270 -222.05518 -222.05518 55.435224 -175.6374 25.691074 316.252 -222.05518 0 1382300 -222.05789 -222.05789 -2.3251024 -3.8902842 -2.7876143 -0.29740874 -222.05789 0 1382400 -222.05814 -222.05814 0.015326206 0.13677658 -0.1707068 0.079908839 -222.05814 0 1382500 -222.05814 -222.05814 -1.1895341 -1.5265879 -0.95422233 -1.0877922 -222.05814 0 1382600 -222.05814 -222.05814 -0.11175681 -0.15789581 -0.1075136 -0.069861032 -222.05814 0 1382700 -222.05814 -222.05814 -0.0086457682 -0.044793952 0.029308966 -0.010452319 -222.05814 0 1382800 -222.05814 -222.05814 -4.5404345e-05 -0.00011957926 -2.6712052e-06 -1.3962567e-05 -222.05814 0 1382900 -222.05814 -222.05814 -8.5093987e-06 -1.412766e-05 -8.3165547e-06 -3.0839817e-06 -222.05814 0 1382987 -222.05814 -222.05814 7.3584895e-07 1.2952609e-06 6.2922646e-07 2.830595e-07 -222.05814 0 Loop time of 7.89284 on 1 procs for 717 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.055184814 -222.058141248 -222.058141248 Force two-norm initial, final = 0.819233 4.1791e-09 Force max component initial, final = 0.698047 2.86027e-09 Final line search alpha, max atom move = 1 2.86027e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7494 | 6.7494 | 6.7494 | 0.0 | 85.51 Neigh | 0.2546 | 0.2546 | 0.2546 | 0.0 | 3.23 Comm | 0.21782 | 0.21782 | 0.21782 | 0.0 | 2.76 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.021945 | 0.021945 | 0.021945 | 0.0 | 0.28 Other | | 0.6488 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 83 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382987 -221.96901 -221.96901 76.00911 -156.81417 33.694061 351.14744 -221.96901 0 1383000 -221.97182 -221.97182 12.653111 -15.103283 38.119829 14.942788 -221.97182 0 1383100 -221.97251 -221.97251 3.7256086 -0.49313379 -0.34147546 12.011435 -221.97251 0 1383200 -221.97252 -221.97252 0.018857011 -0.0055974522 -0.12575977 0.18792825 -221.97252 0 1383300 -221.97252 -221.97252 -0.025997981 0.0015359199 -0.075947023 -0.0035828409 -221.97252 0 1383400 -221.97252 -221.97252 -0.00018199258 -0.00057579894 0.00039305087 -0.00036322966 -221.97252 0 1383500 -221.97252 -221.97252 -0.00032349929 -0.00025479709 -0.00032421121 -0.00039148957 -221.97252 0 1383600 -221.97252 -221.97252 -2.2646445e-07 2.3963436e-06 -1.8539953e-06 -1.2217416e-06 -221.97252 0 1383700 -221.97252 -221.97252 -5.4304955e-09 -6.2840901e-08 -2.4014076e-08 7.0563491e-08 -221.97252 0 1383800 -221.97252 -221.97252 -1.3208802e-10 1.3993827e-09 2.0644093e-08 -2.243974e-08 -221.97252 0 1383872 -221.97252 -221.97252 -4.6611887e-10 3.1031553e-09 -3.3956616e-09 -1.1058503e-09 -221.97252 0 Loop time of 9.64567 on 1 procs for 885 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 = -221.969007967 -221.972516983 -221.972516983 Force two-norm initial, final = 0.873456 1.11486e-11 Force max component initial, final = 0.775192 7.49705e-12 Final line search alpha, max atom move = 1 7.49705e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3903 | 8.3903 | 8.3903 | 0.0 | 86.99 Neigh | 0.37311 | 0.37311 | 0.37311 | 0.0 | 3.87 Comm | 0.28091 | 0.28091 | 0.28091 | 0.0 | 2.91 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0018806 | 0.0018806 | 0.0018806 | 0.0 | 0.02 Other | | 0.5992 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1383872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383872 -221.88392 -221.88392 90.250113 -141.41053 38.552727 373.60814 -221.88392 0 1383900 -221.88719 -221.88719 -2.6120308 -13.757672 -16.927328 22.848907 -221.88719 0 1384000 -221.88753 -221.88753 -2.665179 3.1198487 -5.0291161 -6.0862696 -221.88753 0 1384100 -221.88757 -221.88757 0.99006168 0.31753903 3.0155274 -0.36288139 -221.88757 0 1384200 -221.88757 -221.88757 0.48089332 0.009548255 1.6115099 -0.17837818 -221.88757 0 1384300 -221.88757 -221.88757 0.14541654 0.29611296 -0.16882363 0.3089603 -221.88757 0 1384400 -221.88757 -221.88757 0.0066219807 0.0063147698 0.010609454 0.0029417183 -221.88757 0 1384500 -221.88757 -221.88757 -0.00025927458 -8.8728155e-05 -0.00041712778 -0.0002719678 -221.88757 0 1384600 -221.88757 -221.88757 -2.5382935e-08 4.1578276e-08 7.7649341e-08 -1.9537642e-07 -221.88757 0 1384700 -221.88757 -221.88757 1.5296355e-09 1.2104608e-09 1.6234815e-09 1.7549642e-09 -221.88757 0 1384800 -221.88757 -221.88757 9.4105426e-10 2.5847353e-09 -2.5306189e-09 2.7690464e-09 -221.88757 0 1384808 -221.88757 -221.88757 -7.6015036e-10 -1.1843277e-09 -4.9232322e-10 -6.0380015e-10 -221.88757 0 Loop time of 9.9872 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.88391976 -221.887574598 -221.887574598 Force two-norm initial, final = 0.906974 3.47481e-12 Force max component initial, final = 0.824954 2.61634e-12 Final line search alpha, max atom move = 1 2.61634e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.35 | 8.35 | 8.35 | 0.0 | 83.61 Neigh | 0.55059 | 0.55059 | 0.55059 | 0.0 | 5.51 Comm | 0.2976 | 0.2976 | 0.2976 | 0.0 | 2.98 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.062936 | 0.062936 | 0.062936 | 0.0 | 0.63 Other | | 0.7257 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 192 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384808 -221.80517 -221.80517 84.987269 -132.1489 36.405973 350.70474 -221.80517 0 1384900 -221.80829 -221.80829 2.9255277 -0.39737597 4.1613298 5.0126293 -221.80829 0 1385000 -221.80833 -221.80833 -0.99875394 -0.40368997 -1.5387209 -1.0538509 -221.80833 0 1385100 -221.80833 -221.80833 0.045893937 0.056752678 -0.014733025 0.095662158 -221.80833 0 1385200 -221.80833 -221.80833 -0.026006848 -0.08121961 -0.059179697 0.062378764 -221.80833 0 1385300 -221.80833 -221.80833 -0.00068396086 -0.00057678984 -0.00065021247 -0.00082488026 -221.80833 0 1385381 -221.80833 -221.80833 -9.3907161e-06 -2.5947407e-05 2.8814608e-06 -5.1062027e-06 -221.80833 0 Loop time of 6.18628 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.805170864 -221.808334477 -221.808334477 Force two-norm initial, final = 0.85082 6.54263e-08 Force max component initial, final = 0.77458 5.73337e-08 Final line search alpha, max atom move = 1 5.73337e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0646 | 5.0646 | 5.0646 | 0.0 | 81.87 Neigh | 0.4514 | 0.4514 | 0.4514 | 0.0 | 7.30 Comm | 0.19558 | 0.19558 | 0.19558 | 0.0 | 3.16 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.02 Other | | 0.4733 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 132 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 : 1385381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385381 -221.73623 -221.73623 75.247144 -115.84167 32.27112 309.31198 -221.73623 0 1385400 -221.7384 -221.7384 -5.0229978 22.434968 -42.236975 4.7330135 -221.7384 0 1385500 -221.73866 -221.73866 1.9881636 3.750044 0.023504228 2.1909427 -221.73866 0 1385600 -221.73866 -221.73866 -0.09499279 0.13751671 -0.42391256 0.0014174799 -221.73866 0 1385700 -221.73866 -221.73866 -0.025934997 -0.12527448 0.034122577 0.013346911 -221.73866 0 1385800 -221.73866 -221.73866 0.0073208172 0.006473294 -0.010879679 0.026368837 -221.73866 0 1385900 -221.73866 -221.73866 -1.3031907e-05 2.6886091e-05 -2.2781894e-05 -4.3199916e-05 -221.73866 0 1386000 -221.73866 -221.73866 -1.5276348e-06 -5.4728443e-06 5.9303077e-07 2.969092e-07 -221.73866 0 1386100 -221.73866 -221.73866 -1.1671055e-07 -7.8750106e-08 -6.3447083e-07 3.630893e-07 -221.73866 0 1386200 -221.73866 -221.73866 -4.2484798e-09 3.894974e-09 -2.2634001e-09 -1.4377013e-08 -221.73866 0 1386218 -221.73866 -221.73866 -3.5326625e-09 -2.9713163e-09 -5.5926271e-09 -2.034044e-09 -221.73866 0 Loop time of 8.48998 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.736227719 -221.738658955 -221.738658955 Force two-norm initial, final = 0.749796 2.1793e-11 Force max component initial, final = 0.683328 1.2357e-11 Final line search alpha, max atom move = 1 1.2357e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5437 | 7.5437 | 7.5437 | 0.0 | 88.85 Neigh | 0.20437 | 0.20437 | 0.20437 | 0.0 | 2.41 Comm | 0.17296 | 0.17296 | 0.17296 | 0.0 | 2.04 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.0017219 | 0.0017219 | 0.0017219 | 0.0 | 0.02 Other | | 0.5669 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386218 -221.67958 -221.67958 62.335836 -94.479136 26.80727 254.67937 -221.67958 0 1386300 -221.6812 -221.6812 -2.1173586 -2.1677236 -2.0262083 -2.158144 -221.6812 0 1386400 -221.68122 -221.68122 -0.21642345 0.01891184 -0.9965199 0.32833772 -221.68122 0 1386500 -221.68122 -221.68122 0.40233316 0.59195902 0.29033916 0.32470131 -221.68122 0 1386600 -221.68122 -221.68122 -0.037656547 -0.28573132 0.078480834 0.094280846 -221.68122 0 1386700 -221.68122 -221.68122 0.19658303 0.17761433 0.21479884 0.19733593 -221.68122 0 1386800 -221.68122 -221.68122 -0.070286443 -0.07680328 -0.10343483 -0.030621215 -221.68122 0 1386900 -221.68122 -221.68122 -0.0027382373 -0.03781886 0.032952948 -0.0033488007 -221.68122 0 1387000 -221.68122 -221.68122 -3.311877e-05 -7.0510417e-05 -4.8929468e-05 2.0083575e-05 -221.68122 0 1387081 -221.68122 -221.68122 1.6637707e-07 5.4157208e-07 -2.0277728e-07 1.6033641e-07 -221.68122 0 Loop time of 8.94799 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 = -221.679584487 -221.681221856 -221.681221856 Force two-norm initial, final = 0.616674 1.69713e-09 Force max component initial, final = 0.562761 1.19707e-09 Final line search alpha, max atom move = 1 1.19707e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7454 | 7.7454 | 7.7454 | 0.0 | 86.56 Neigh | 0.37706 | 0.37706 | 0.37706 | 0.0 | 4.21 Comm | 0.26939 | 0.26939 | 0.26939 | 0.0 | 3.01 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 0.02 Other | | 0.5541 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 1387081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387081 -221.63685 -221.63685 47.330748 -69.750027 20.527709 191.21456 -221.63685 0 1387100 -221.63766 -221.63766 -0.96597237 -1.4235231 -3.7391499 2.2647559 -221.63766 0 1387200 -221.63778 -221.63778 -1.2682794 -1.2099867 1.3844378 -3.9792893 -221.63778 0 1387300 -221.63778 -221.63778 -0.071311339 0.059531336 -0.10631314 -0.16715221 -221.63778 0 1387400 -221.63778 -221.63778 -0.2209364 -0.22542746 -0.22126954 -0.21611221 -221.63778 0 1387500 -221.63778 -221.63778 -0.054033072 -0.047848271 -0.0637305 -0.050520445 -221.63778 0 1387600 -221.63778 -221.63778 1.0678131e-05 -6.9822739e-05 0.00041112417 -0.00030926703 -221.63778 0 1387700 -221.63778 -221.63778 4.9564743e-06 6.700744e-06 5.9861447e-06 2.1825343e-06 -221.63778 0 1387800 -221.63778 -221.63778 -9.3736452e-09 8.6468219e-08 -1.1815145e-07 3.5622979e-09 -221.63778 0 1387900 -221.63778 -221.63778 -8.4685672e-09 -2.1488568e-08 -7.2401535e-09 3.3230198e-09 -221.63778 0 1387933 -221.63778 -221.63778 6.4071696e-09 -8.7844729e-09 1.2023503e-08 1.5982479e-08 -221.63778 0 Loop time of 8.65695 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.636854952 -221.637777433 -221.637777433 Force two-norm initial, final = 0.462184 5.29722e-11 Force max component initial, final = 0.422604 3.53216e-11 Final line search alpha, max atom move = 1 3.53216e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6381 | 7.6381 | 7.6381 | 0.0 | 88.23 Neigh | 0.25411 | 0.25411 | 0.25411 | 0.0 | 2.94 Comm | 0.15349 | 0.15349 | 0.15349 | 0.0 | 1.77 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.022018 | 0.022018 | 0.022018 | 0.0 | 0.25 Other | | 0.589 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 60 Dangerous builds = 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 : 1387933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387933 -221.60943 -221.60943 37.397638 -40.366503 11.839356 140.72006 -221.60943 0 1388000 -221.60985 -221.60985 2.5727176 -0.91639068 -2.4738816 11.108425 -221.60985 0 1388100 -221.60987 -221.60987 -0.37000101 -0.24246195 -0.82791624 -0.039624858 -221.60987 0 1388200 -221.60987 -221.60987 0.08030778 0.11173433 -0.0085484424 0.13773745 -221.60987 0 1388300 -221.60987 -221.60987 2.2262566e-07 -8.4470465e-05 -8.1762028e-05 0.00016690037 -221.60987 0 1388400 -221.60987 -221.60987 1.2584669e-08 -3.6047265e-07 -1.9013085e-07 5.8835751e-07 -221.60987 0 1388500 -221.60987 -221.60987 5.6675221e-09 7.2625147e-09 8.8353706e-09 9.0468113e-10 -221.60987 0 1388542 -221.60987 -221.60987 1.6340339e-09 3.8672735e-09 2.4132699e-09 -1.3784417e-09 -221.60987 0 Loop time of 6.3607 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 = -221.609434607 -221.609867246 -221.609867246 Force two-norm initial, final = 0.330615 1.07592e-11 Force max component initial, final = 0.311051 8.54969e-12 Final line search alpha, max atom move = 1 8.54969e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5135 | 5.5135 | 5.5135 | 0.0 | 86.68 Neigh | 0.29575 | 0.29575 | 0.29575 | 0.0 | 4.65 Comm | 0.16152 | 0.16152 | 0.16152 | 0.0 | 2.54 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.017531 | 0.017531 | 0.017531 | 0.0 | 0.28 Other | | 0.3722 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1388542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388542 -221.59898 -221.59898 18.607112 -14.736378 3.5299448 67.027771 -221.59898 0 1388600 -221.59908 -221.59908 -0.26057137 -0.033117245 -0.089865944 -0.65873093 -221.59908 0 1388700 -221.59908 -221.59908 -0.46795559 -0.44401222 -0.86945851 -0.090396035 -221.59908 0 1388800 -221.59909 -221.59909 -0.38345372 0.30468364 -0.51006363 -0.94498117 -221.59909 0 1388900 -221.59909 -221.59909 -0.1244386 -0.24710874 -0.086835648 -0.039371398 -221.59909 0 1389000 -221.59909 -221.59909 -0.00042407532 0.00012775367 0.0020394893 -0.0034394689 -221.59909 0 1389100 -221.59909 -221.59909 -0.00015426476 -0.001303757 0.0011760261 -0.00033506334 -221.59909 0 1389158 -221.59909 -221.59909 -7.1613552e-06 0.00010087903 -8.2924796e-05 -3.9438297e-05 -221.59909 0 Loop time of 6.23891 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 = -221.598976866 -221.599085585 -221.599085585 Force two-norm initial, final = 0.154526 3.02297e-07 Force max component initial, final = 0.148177 2.23027e-07 Final line search alpha, max atom move = 1 2.23027e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5239 | 5.5239 | 5.5239 | 0.0 | 88.54 Neigh | 0.083698 | 0.083698 | 0.083698 | 0.0 | 1.34 Comm | 0.14716 | 0.14716 | 0.14716 | 0.0 | 2.36 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.021655 | 0.021655 | 0.021655 | 0.0 | 0.35 Other | | 0.4623 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 35 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389158 -221.60485 -221.60485 0.70883808 20.660962 3.499697 -22.034144 -221.60485 0 1389200 -221.60487 -221.60487 1.0268709 1.7323783 0.7519088 0.59632545 -221.60487 0 1389300 -221.60487 -221.60487 0.4822122 0.37424268 0.79120739 0.28118654 -221.60487 0 1389400 -221.60487 -221.60487 0.68040299 1.3607806 0.47624509 0.20418327 -221.60487 0 1389500 -221.60487 -221.60487 -0.047095013 -0.0024438148 -0.18294206 0.044100831 -221.60487 0 1389600 -221.60487 -221.60487 -0.0079902299 0.010739555 0.0047969442 -0.039507188 -221.60487 0 1389700 -221.60487 -221.60487 -8.2658252e-05 -7.7064786e-05 9.4216161e-05 -0.00026512613 -221.60487 0 1389800 -221.60487 -221.60487 -4.2578484e-07 -5.2176407e-07 8.2913552e-08 -8.3850399e-07 -221.60487 0 1389812 -221.60487 -221.60487 3.5702934e-06 8.3612666e-06 1.5326345e-06 8.1697926e-07 -221.60487 0 Loop time of 6.4915 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 = -221.604852594 -221.604872103 -221.604872103 Force two-norm initial, final = 0.0685643 1.89364e-08 Force max component initial, final = 0.0487131 1.84846e-08 Final line search alpha, max atom move = 1 1.84846e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7341 | 5.7341 | 5.7341 | 0.0 | 88.33 Neigh | 0.048276 | 0.048276 | 0.048276 | 0.0 | 0.74 Comm | 0.10253 | 0.10253 | 0.10253 | 0.0 | 1.58 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.021672 | 0.021672 | 0.021672 | 0.0 | 0.33 Other | | 0.5847 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389812 -221.62679 -221.62679 -16.653739 46.181653 -4.2189624 -91.923906 -221.62679 0 1389900 -221.62702 -221.62702 -0.3645081 0.54349615 -0.68032079 -0.95669967 -221.62702 0 1390000 -221.62702 -221.62702 -1.1242377 -0.75544629 -0.93370438 -1.6835624 -221.62702 0 1390100 -221.62702 -221.62702 -2.0167969 -2.4235151 -1.7362882 -1.8905873 -221.62702 0 1390200 -221.62703 -221.62703 0.089097485 0.068027146 0.030694024 0.16857129 -221.62703 0 1390300 -221.62703 -221.62703 0.013835379 0.062349902 0.0084835797 -0.029327343 -221.62703 0 1390400 -221.62703 -221.62703 4.3712625e-05 0.00031657231 -0.00017216825 -1.3266184e-05 -221.62703 0 1390500 -221.62703 -221.62703 4.0173955e-05 -4.4715055e-05 0.00012603954 3.9197385e-05 -221.62703 0 1390600 -221.62703 -221.62703 -3.5947894e-08 -7.2159995e-08 -3.0997139e-08 -4.6865486e-09 -221.62703 0 1390604 -221.62703 -221.62703 6.7774363e-08 2.2056735e-07 6.1140158e-08 -7.8384424e-08 -221.62703 0 Loop time of 7.88821 on 1 procs for 792 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.626794477 -221.627026525 -221.627026525 Force two-norm initial, final = 0.23241 5.37147e-10 Force max component initial, final = 0.203225 4.87573e-10 Final line search alpha, max atom move = 1 4.87573e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0758 | 7.0758 | 7.0758 | 0.0 | 89.70 Neigh | 0.010245 | 0.010245 | 0.010245 | 0.0 | 0.13 Comm | 0.23849 | 0.23849 | 0.23849 | 0.0 | 3.02 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0017436 | 0.0017436 | 0.0017436 | 0.0 | 0.02 Other | | 0.5616 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 16 Dangerous builds = 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 : 1390604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390604 -221.66388 -221.66388 -39.356653 59.460774 -16.693772 -160.83696 -221.66388 0 1390700 -221.66456 -221.66456 0.36187936 2.889208 2.7947314 -4.5983013 -221.66456 0 1390800 -221.66457 -221.66457 -0.28265809 -0.58299594 -0.037288205 -0.22769013 -221.66457 0 1390900 -221.66457 -221.66457 -0.13417204 -0.24513561 0.23516358 -0.39254408 -221.66457 0 1391000 -221.66457 -221.66457 -0.021052482 -0.031116722 -0.014380502 -0.017660222 -221.66457 0 1391100 -221.66457 -221.66457 -0.00094688138 0.0056769959 -0.0060947878 -0.0024228522 -221.66457 0 1391200 -221.66457 -221.66457 -2.0115303e-05 -3.0569428e-06 -4.3260261e-05 -1.4028704e-05 -221.66457 0 1391300 -221.66457 -221.66457 -2.1149018e-05 -2.0106897e-05 -3.3937607e-05 -9.4025493e-06 -221.66457 0 1391400 -221.66457 -221.66457 -2.9820435e-08 -7.5436577e-08 8.1136293e-10 -1.4836091e-08 -221.66457 0 1391490 -221.66457 -221.66457 -1.9374671e-10 9.796348e-10 -3.6871315e-10 -1.1921618e-09 -221.66457 0 Loop time of 8.96963 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.663876983 -221.664566687 -221.664566687 Force two-norm initial, final = 0.389354 5.32426e-12 Force max component initial, final = 0.355556 2.63556e-12 Final line search alpha, max atom move = 1 2.63556e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8662 | 7.8662 | 7.8662 | 0.0 | 87.70 Neigh | 0.2226 | 0.2226 | 0.2226 | 0.0 | 2.48 Comm | 0.14717 | 0.14717 | 0.14717 | 0.0 | 1.64 Output | 0.020549 | 0.020549 | 0.020549 | 0.0 | 0.23 Modify | 0.022213 | 0.022213 | 0.022213 | 0.0 | 0.25 Other | | 0.6909 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1391490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391490 -221.71558 -221.71558 -54.272658 93.265402 -33.698587 -222.38479 -221.71558 0 1391500 -221.71665 -221.71665 13.124435 -54.543524 60.201289 33.715539 -221.71665 0 1391600 -221.7169 -221.7169 -0.24778083 -1.9349304 -1.9322797 3.1238676 -221.7169 0 1391700 -221.71691 -221.71691 0.30846596 0.43472952 0.4660344 0.024633969 -221.71691 0 1391800 -221.71691 -221.71691 0.16256731 -0.090574567 0.1701703 0.4081062 -221.71691 0 1391900 -221.71691 -221.71691 -0.037795201 -0.072485029 -0.072094616 0.031194042 -221.71691 0 1392000 -221.71691 -221.71691 0.0075219078 -0.002623466 0.026480889 -0.0012916993 -221.71691 0 1392076 -221.71691 -221.71691 0.00053526109 0.00027504134 0.00064296454 0.0006877774 -221.71691 0 Loop time of 6.12068 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 = -221.715580679 -221.716912283 -221.716912283 Force two-norm initial, final = 0.54964 2.20075e-06 Force max component initial, final = 0.491556 1.52033e-06 Final line search alpha, max atom move = 1 1.52033e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1381 | 5.1381 | 5.1381 | 0.0 | 83.95 Neigh | 0.4049 | 0.4049 | 0.4049 | 0.0 | 6.62 Comm | 0.067827 | 0.067827 | 0.067827 | 0.0 | 1.11 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.02 Other | | 0.5083 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1392076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392076 -221.78117 -221.78117 -68.129712 112.58808 -39.547527 -277.42968 -221.78117 0 1392100 -221.78304 -221.78304 -2.6066258 -6.3622484 -2.5551466 1.0975177 -221.78304 0 1392200 -221.78325 -221.78325 5.7168938 12.343181 4.7033617 0.10413811 -221.78325 0 1392300 -221.78326 -221.78326 -0.89673697 -0.72707839 -0.86559789 -1.0975346 -221.78326 0 1392400 -221.78326 -221.78326 0.049365269 0.056874057 0.071848317 0.019373433 -221.78326 0 1392500 -221.78326 -221.78326 0.0017081881 -0.013418965 0.012297694 0.0062458361 -221.78326 0 1392600 -221.78326 -221.78326 6.4872446e-06 -4.1626181e-05 -8.7107429e-05 0.00014819534 -221.78326 0 1392700 -221.78326 -221.78326 5.1015918e-07 -1.0364833e-06 2.0408528e-06 5.2610808e-07 -221.78326 0 1392782 -221.78326 -221.78326 -2.6651658e-09 -3.0148776e-09 -2.5357641e-09 -2.4448557e-09 -221.78326 0 Loop time of 7.30141 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 = -221.78117056 -221.783258884 -221.783258884 Force two-norm initial, final = 0.681699 1.44612e-11 Force max component initial, final = 0.613119 6.66035e-12 Final line search alpha, max atom move = 1 6.66035e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1875 | 6.1875 | 6.1875 | 0.0 | 84.74 Neigh | 0.30553 | 0.30553 | 0.30553 | 0.0 | 4.18 Comm | 0.3121 | 0.3121 | 0.3121 | 0.0 | 4.27 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.02 Other | | 0.4944 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1392782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392782 -221.85822 -221.85822 -78.952624 116.80889 -33.157548 -320.50921 -221.85822 0 1392800 -221.86063 -221.86063 25.255147 51.739642 18.9071 5.1186976 -221.86063 0 1392900 -221.86101 -221.86101 -2.7635789 -7.1087874 -4.0398754 2.8579262 -221.86101 0 1393000 -221.86104 -221.86104 -0.070921849 0.13087603 -0.19604583 -0.14759574 -221.86104 0 1393100 -221.86104 -221.86104 0.15897276 0.086687161 -0.19028887 0.58051998 -221.86104 0 1393200 -221.86104 -221.86104 -0.078113628 -0.061855866 -0.14219026 -0.030294757 -221.86104 0 1393300 -221.86104 -221.86104 -0.00013486247 3.9177107e-05 -0.00030955818 -0.00013420635 -221.86104 0 1393304 -221.86104 -221.86104 -0.00020728128 -0.00012302042 -0.00092650765 0.00042768423 -221.86104 0 Loop time of 5.62408 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.858216786 -221.861038293 -221.861038293 Force two-norm initial, final = 0.774157 3.09727e-06 Force max component initial, final = 0.708172 2.04681e-06 Final line search alpha, max atom move = 1 2.04681e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5803 | 4.5803 | 4.5803 | 0.0 | 81.44 Neigh | 0.52741 | 0.52741 | 0.52741 | 0.0 | 9.38 Comm | 0.15654 | 0.15654 | 0.15654 | 0.0 | 2.78 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.02 Other | | 0.3585 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393304 -221.94237 -221.94237 -84.696277 127.1992 -35.581974 -345.70606 -221.94237 0 1393400 -221.94568 -221.94568 -4.5203793 -5.5567887 -8.2890146 0.28466537 -221.94568 0 1393500 -221.94571 -221.94571 -2.6079442 -2.4978915 -0.72115258 -4.6047884 -221.94571 0 1393600 -221.94574 -221.94574 -1.6543512 -4.3276213 -0.44588731 -0.18954498 -221.94574 0 1393700 -221.94574 -221.94574 -0.14728395 -0.2932192 -0.085553663 -0.063078994 -221.94574 0 1393800 -221.94574 -221.94574 -0.10490717 -0.18170389 -0.026132482 -0.10688514 -221.94574 0 1393900 -221.94574 -221.94574 0.074666333 0.16757815 0.066370806 -0.0099499548 -221.94574 0 1394000 -221.94574 -221.94574 -0.05762339 -0.0075399219 -0.19150093 0.026170686 -221.94574 0 1394052 -221.94574 -221.94574 0.0009436351 0.022069125 -0.0059134023 -0.013324818 -221.94574 0 Loop time of 7.93758 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 = -221.942373409 -221.945739691 -221.945739691 Force two-norm initial, final = 0.83606 6.82588e-05 Force max component initial, final = 0.763657 4.87272e-05 Final line search alpha, max atom move = 1 4.87272e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5754 | 6.5754 | 6.5754 | 0.0 | 82.84 Neigh | 0.60035 | 0.60035 | 0.60035 | 0.0 | 7.56 Comm | 0.21125 | 0.21125 | 0.21125 | 0.0 | 2.66 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0016241 | 0.0016241 | 0.0016241 | 0.0 | 0.02 Other | | 0.5487 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1394052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394052 -222.02902 -222.02902 -85.659493 130.29866 -35.872516 -351.40462 -222.02902 0 1394100 -222.03244 -222.03244 -25.653962 21.335782 -56.239769 -42.0579 -222.03244 0 1394200 -222.03259 -222.03259 -0.28149525 -0.28033497 -0.89203469 0.3278839 -222.03259 0 1394300 -222.03259 -222.03259 -0.6365436 -0.98384846 -1.1033561 0.17757374 -222.03259 0 1394400 -222.03259 -222.03259 -0.019787955 -0.043405243 -0.019554657 0.0035960345 -222.03259 0 1394500 -222.03259 -222.03259 -0.00011105876 -0.00013303224 -0.00011495993 -8.5184118e-05 -222.03259 0 1394600 -222.03259 -222.03259 -4.2184767e-06 2.8145891e-07 -8.7634706e-06 -4.1734186e-06 -222.03259 0 1394616 -222.03259 -222.03259 -2.5048009e-08 2.9641039e-07 -2.823378e-07 -8.9216616e-08 -222.03259 0 Loop time of 5.85599 on 1 procs for 564 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.029022151 -222.032589693 -222.032589693 Force two-norm initial, final = 0.850736 9.29127e-10 Force max component initial, final = 0.776043 6.5427e-10 Final line search alpha, max atom move = 1 6.5427e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.823 | 4.823 | 4.823 | 0.0 | 82.36 Neigh | 0.30581 | 0.30581 | 0.30581 | 0.0 | 5.22 Comm | 0.23637 | 0.23637 | 0.23637 | 0.0 | 4.04 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.02 Other | | 0.4893 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 78 Dangerous builds = 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 : 1394616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394616 -222.11225 -222.11225 -74.044455 139.63734 -31.328038 -330.44267 -222.11225 0 1394700 -222.11546 -222.11546 10.41624 8.6817787 22.455171 0.11177075 -222.11546 0 1394800 -222.11549 -222.11549 -0.22529168 0.37119822 2.0672752 -3.1143485 -222.11549 0 1394900 -222.1155 -222.1155 0.073613837 0.23507575 0.10637101 -0.12060525 -222.1155 0 1395000 -222.1155 -222.1155 -2.0331043e-05 0.00041621379 -0.00047556972 -1.6371975e-06 -222.1155 0 1395059 -222.1155 -222.1155 1.4818065e-05 2.5324432e-05 3.9482372e-06 1.5181526e-05 -222.1155 0 Loop time of 4.7279 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.11225148 -222.115495281 -222.115495281 Force two-norm initial, final = 0.81331 9.92042e-08 Force max component initial, final = 0.729563 5.58851e-08 Final line search alpha, max atom move = 1 5.58851e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9332 | 3.9332 | 3.9332 | 0.0 | 83.19 Neigh | 0.37944 | 0.37944 | 0.37944 | 0.0 | 8.03 Comm | 0.13558 | 0.13558 | 0.13558 | 0.0 | 2.87 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.02 Other | | 0.2786 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 1395059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395059 -222.18518 -222.18518 -63.175012 121.33523 -25.891507 -284.96876 -222.18518 0 1395100 -222.18754 -222.18754 -1.555142 -0.35546552 -0.34802578 -3.9619346 -222.18754 0 1395200 -222.18765 -222.18765 0.57207221 -2.1286488 6.0690652 -2.2241998 -222.18765 0 1395300 -222.18765 -222.18765 0.14685557 0.0077919343 -0.17143657 0.60421136 -222.18765 0 1395400 -222.18765 -222.18765 0.04635499 0.046967515 -0.13910724 0.23120469 -222.18765 0 1395500 -222.18765 -222.18765 0.0039297557 0.020406049 0.044537659 -0.05315444 -222.18765 0 1395600 -222.18765 -222.18765 0.002503595 -0.0077187293 -0.0050396377 0.020269152 -222.18765 0 1395700 -222.18765 -222.18765 -0.0097689234 -0.0092707969 -0.0086763737 -0.0113596 -222.18765 0 1395760 -222.18765 -222.18765 -0.010316848 -0.01202522 -0.00518941 -0.013735915 -222.18765 0 Loop time of 7.30276 on 1 procs for 701 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.185183786 -222.187653236 -222.187653236 Force two-norm initial, final = 0.702205 4.34397e-05 Force max component initial, final = 0.629027 3.03246e-05 Final line search alpha, max atom move = 1 3.03246e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.23 | 6.23 | 6.23 | 0.0 | 85.31 Neigh | 0.31634 | 0.31634 | 0.31634 | 0.0 | 4.33 Comm | 0.22355 | 0.22355 | 0.22355 | 0.0 | 3.06 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0014892 | 0.0014892 | 0.0014892 | 0.0 | 0.02 Other | | 0.5311 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 101 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395760 -222.23946 -222.23946 -65.160665 58.425971 -19.179315 -234.72865 -222.23946 0 1395800 -222.24093 -222.24093 3.7102057 4.2525937 4.7953712 2.0826522 -222.24093 0 1395900 -222.24101 -222.24101 -0.48438436 0.7781112 2.8382413 -5.0695056 -222.24101 0 1396000 -222.24102 -222.24102 -0.39097111 -0.36830087 -0.43870484 -0.36590764 -222.24102 0 1396094 -222.24102 -222.24102 -0.0053383618 -0.0094950763 -0.020932261 0.014412252 -222.24102 0 Loop time of 3.63094 on 1 procs for 334 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.23946208 -222.241015242 -222.241015242 Force two-norm initial, final = 0.548113 6.01362e-05 Force max component initial, final = 0.518035 4.61913e-05 Final line search alpha, max atom move = 1 4.61913e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9591 | 2.9591 | 2.9591 | 0.0 | 81.50 Neigh | 0.33092 | 0.33092 | 0.33092 | 0.0 | 9.11 Comm | 0.115 | 0.115 | 0.115 | 0.0 | 3.17 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.02 Other | | 0.2251 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396094 -222.26875 -222.26875 -54.603467 -2.4386751 -18.454395 -142.91733 -222.26875 0 1396100 -222.26911 -222.26911 -3.4769065 0.65821753 -25.165998 14.077061 -222.26911 0 1396200 -222.26931 -222.26931 0.41929774 0.014046803 0.066025874 1.1778205 -222.26931 0 1396300 -222.26932 -222.26932 0.024861974 0.28320896 -0.68405156 0.47542852 -222.26932 0 1396400 -222.26932 -222.26932 -0.0043192896 -0.047721568 0.15768108 -0.12291738 -222.26932 0 1396500 -222.26932 -222.26932 0.12961781 0.0079436101 -0.38088737 0.7617972 -222.26932 0 1396600 -222.26932 -222.26932 -0.020438722 -0.12031663 0.011841975 0.047158494 -222.26932 0 1396700 -222.26932 -222.26932 0.0004316032 8.4577585e-05 0.0025211225 -0.0013108905 -222.26932 0 1396800 -222.26932 -222.26932 -0.00017578705 -0.00019762216 -0.00015852362 -0.00017121537 -222.26932 0 1396900 -222.26932 -222.26932 2.7720389e-07 1.2982615e-07 4.1931203e-07 2.8247351e-07 -222.26932 0 1396965 -222.26932 -222.26932 -1.0707192e-09 1.7316119e-09 -2.973898e-09 -1.9698715e-09 -222.26932 0 Loop time of 8.89992 on 1 procs for 871 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.268746123 -222.269324146 -222.269324146 Force two-norm initial, final = 0.325634 1.55759e-11 Force max component initial, final = 0.315357 6.5614e-12 Final line search alpha, max atom move = 1 6.5614e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7483 | 7.7483 | 7.7483 | 0.0 | 87.06 Neigh | 0.33004 | 0.33004 | 0.33004 | 0.0 | 3.71 Comm | 0.15135 | 0.15135 | 0.15135 | 0.0 | 1.70 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.022211 | 0.022211 | 0.022211 | 0.0 | 0.25 Other | | 0.6477 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1396965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396965 -222.27045 -222.27045 5.6117905 12.093903 6.6756289 -1.9341607 -222.27045 0 1397000 -222.27049 -222.27049 -0.60947184 0.19259918 -0.92741297 -1.0936017 -222.27049 0 1397100 -222.27049 -222.27049 0.44841013 -0.086139898 -0.19954176 1.630912 -222.27049 0 1397200 -222.2705 -222.2705 0.26265236 0.42130646 -0.68576504 1.0524157 -222.2705 0 1397300 -222.2705 -222.2705 0.26616337 0.18712377 0.53677114 0.074595178 -222.2705 0 1397400 -222.2705 -222.2705 -0.053287044 -0.14146235 -0.0076353088 -0.010763472 -222.2705 0 1397500 -222.2705 -222.2705 -0.057924048 0.069303323 -0.15397119 -0.089104273 -222.2705 0 1397600 -222.2705 -222.2705 -0.017574401 -0.057277769 -0.049891403 0.054445971 -222.2705 0 1397700 -222.2705 -222.2705 -3.0648861e-05 0.00017146834 -0.00015886799 -0.00010454693 -222.2705 0 1397759 -222.2705 -222.2705 7.6761463e-06 0.00011995519 0.00017262314 -0.00026954989 -222.2705 0 Loop time of 7.85949 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 = -222.270446151 -222.270496491 -222.270496491 Force two-norm initial, final = 0.0377299 7.58834e-07 Force max component initial, final = 0.0266824 5.9471e-07 Final line search alpha, max atom move = 1 5.9471e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0392 | 7.0392 | 7.0392 | 0.0 | 89.56 Neigh | 0.045823 | 0.045823 | 0.045823 | 0.0 | 0.58 Comm | 0.24244 | 0.24244 | 0.24244 | 0.0 | 3.08 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0017166 | 0.0017166 | 0.0017166 | 0.0 | 0.02 Other | | 0.53 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1397759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397759 -222.24325 -222.24325 33.379573 -45.621684 30.741854 115.01855 -222.24325 0 1397800 -222.24363 -222.24363 1.0135712 1.9934076 -1.9642352 3.0115413 -222.24363 0 1397900 -222.24366 -222.24366 0.33620361 0.49489225 0.52129784 -0.0075792505 -222.24366 0 1398000 -222.24366 -222.24366 -0.095049204 -0.087990671 -0.13313643 -0.064020516 -222.24366 0 1398100 -222.24366 -222.24366 -0.13334675 -0.16156663 -0.13489788 -0.10357574 -222.24366 0 1398192 -222.24366 -222.24366 0.0010676071 -0.0012850826 0.0038993617 0.0005885421 -222.24366 0 Loop time of 4.59954 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 = -222.243246165 -222.243658573 -222.243658573 Force two-norm initial, final = 0.288141 1.52977e-05 Force max component initial, final = 0.253765 8.60331e-06 Final line search alpha, max atom move = 1 8.60331e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8155 | 3.8155 | 3.8155 | 0.0 | 82.95 Neigh | 0.38581 | 0.38581 | 0.38581 | 0.0 | 8.39 Comm | 0.10326 | 0.10326 | 0.10326 | 0.0 | 2.24 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.02 Other | | 0.2939 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1398192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398192 -222.19027 -222.19027 66.358207 -80.80099 42.784302 237.09131 -222.19027 0 1398200 -222.19127 -222.19127 59.093165 23.677254 80.106878 73.495363 -222.19127 0 1398300 -222.19178 -222.19178 1.7052471 7.7891302 -2.2734838 -0.39990521 -222.19178 0 1398400 -222.19179 -222.19179 0.013385964 -0.81579369 0.395228 0.46072359 -222.19179 0 1398500 -222.19179 -222.19179 -0.10851504 -0.06418134 -0.079900526 -0.18146327 -222.19179 0 1398600 -222.19179 -222.19179 0.016388676 0.12327812 0.054038814 -0.1281509 -222.19179 0 1398700 -222.19179 -222.19179 0.029798664 0.016263257 0.01050572 0.062627014 -222.19179 0 1398800 -222.19179 -222.19179 -0.037123263 -0.040432445 -0.067571903 -0.0033654418 -222.19179 0 1398900 -222.19179 -222.19179 -0.00031259477 0.0075762663 -0.0027493303 -0.0057647203 -222.19179 0 1398962 -222.19179 -222.19179 -0.020703923 -0.021492322 -0.016466481 -0.024152967 -222.19179 0 Loop time of 7.89084 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.190265209 -222.191789234 -222.191789234 Force two-norm initial, final = 0.57301 8.01318e-05 Force max component initial, final = 0.523138 5.32883e-05 Final line search alpha, max atom move = 1 5.32883e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7288 | 6.7288 | 6.7288 | 0.0 | 85.27 Neigh | 0.34201 | 0.34201 | 0.34201 | 0.0 | 4.33 Comm | 0.22086 | 0.22086 | 0.22086 | 0.0 | 2.80 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0016642 | 0.0016642 | 0.0016642 | 0.0 | 0.02 Other | | 0.5972 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1398962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398962 -222.12007 -222.12007 57.243926 -158.81916 42.572752 287.97819 -222.12007 0 1399000 -222.12224 -222.12224 -34.124819 -67.294112 -58.027774 22.947428 -222.12224 0 1399100 -222.12243 -222.12243 -0.23314391 -1.4234374 0.23287344 0.49113226 -222.12243 0 1399200 -222.12244 -222.12244 -0.92824783 -0.71786704 -0.80418461 -1.2626918 -222.12244 0 1399300 -222.12244 -222.12244 0.14882154 0.32843706 0.056380132 0.061647417 -222.12244 0 1399400 -222.12244 -222.12244 -0.12222152 -0.28781067 -0.14594158 0.067087679 -222.12244 0 1399500 -222.12244 -222.12244 -0.023459236 -0.023333445 -0.043734919 -0.0033093429 -222.12244 0 1399600 -222.12244 -222.12244 -0.022028855 -0.0038620618 -0.026996013 -0.035228491 -222.12244 0 1399700 -222.12244 -222.12244 0.01238799 0.01317397 0.012507304 0.011482697 -222.12244 0 1399729 -222.12244 -222.12244 -4.6083394e-05 -0.00059181257 -0.00065960501 0.0011131674 -222.12244 0 Loop time of 7.9983 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 = -222.120070195 -222.12244249 -222.12244249 Force two-norm initial, final = 0.7475 6.00771e-06 Force max component initial, final = 0.635526 2.4562e-06 Final line search alpha, max atom move = 1 2.4562e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9942 | 6.9942 | 6.9942 | 0.0 | 87.45 Neigh | 0.31638 | 0.31638 | 0.31638 | 0.0 | 3.96 Comm | 0.15784 | 0.15784 | 0.15784 | 0.0 | 1.97 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.022814 | 0.022814 | 0.022814 | 0.0 | 0.29 Other | | 0.5068 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1399729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399729 -222.04 -222.04 68.47639 -155.64254 39.946576 321.12514 -222.04 0 1399800 -222.04295 -222.04295 -7.2499489 -16.43722 -9.310278 3.9976507 -222.04295 0 1399900 -222.04303 -222.04303 -0.050673717 0.11803013 -0.49804458 0.22799331 -222.04303 0 1400000 -222.04303 -222.04303 -0.47895471 -0.11319617 -0.88645553 -0.43721242 -222.04303 0 1400100 -222.04303 -222.04303 0.59422137 0.55639192 0.79987554 0.42639665 -222.04303 0 1400200 -222.04303 -222.04303 0.065704318 0.13576163 0.029254147 0.03209718 -222.04303 0 1400300 -222.04303 -222.04303 0.0090287104 0.0045444253 0.013463877 0.0090778293 -222.04303 0 1400400 -222.04303 -222.04303 0.00059013158 0.00092233156 -0.001267413 0.0021154762 -222.04303 0 1400500 -222.04303 -222.04303 1.6791759e-06 -0.00060994057 -0.00072930969 0.0013442878 -222.04303 0 1400600 -222.04303 -222.04303 3.1648488e-08 -1.3379799e-07 -3.6681348e-07 5.9555693e-07 -222.04303 0 1400644 -222.04303 -222.04303 1.851034e-08 2.7847884e-08 1.5991992e-08 1.1691144e-08 -222.04303 0 Loop time of 9.57521 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.040002067 -222.043031223 -222.043031223 Force two-norm initial, final = 0.812115 7.90295e-11 Force max component initial, final = 0.708787 6.1494e-11 Final line search alpha, max atom move = 1 6.1494e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2147 | 8.2147 | 8.2147 | 0.0 | 85.79 Neigh | 0.50914 | 0.50914 | 0.50914 | 0.0 | 5.32 Comm | 0.20878 | 0.20878 | 0.20878 | 0.0 | 2.18 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.018216 | 0.018216 | 0.018216 | 0.0 | 0.19 Other | | 0.6241 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1400644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400644 -222.0929 -222.0929 -51.111801 -1.8506735 54.615206 -206.09993 -222.0929 0 1400700 -222.09408 -222.09408 8.2613089 -9.1240477 18.294632 15.613343 -222.09408 0 1400800 -222.09413 -222.09413 -1.2183171 0.045944828 0.96050372 -4.6613998 -222.09413 0 1400900 -222.09413 -222.09413 0.0030511339 0.23818445 0.12934849 -0.35837954 -222.09413 0 1401000 -222.09413 -222.09413 0.15683877 -0.33594662 0.27147844 0.5349845 -222.09413 0 1401100 -222.09413 -222.09413 0.0022709331 0.0011542199 0.0038371162 0.0018214633 -222.09413 0 1401121 -222.09413 -222.09413 0.00072255866 -0.0054705737 0.010020461 -0.0023822113 -222.09413 0 Loop time of 5.13765 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.092901178 -222.094129152 -222.094129152 Force two-norm initial, final = 0.482838 2.57877e-05 Force max component initial, final = 0.45499 2.21162e-05 Final line search alpha, max atom move = 1 2.21162e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.226 | 4.226 | 4.226 | 0.0 | 82.26 Neigh | 0.41167 | 0.41167 | 0.41167 | 0.0 | 8.01 Comm | 0.12571 | 0.12571 | 0.12571 | 0.0 | 2.45 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.02 Other | | 0.373 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401121 -222.01398 -222.01398 80.339151 -150.9086 58.710341 333.21572 -222.01398 0 1401200 -222.01695 -222.01695 3.5619438 -1.0513052 3.3964716 8.3406651 -222.01695 0 1401300 -222.01701 -222.01701 -0.066291102 -0.10470855 0.025830188 -0.11999495 -222.01701 0 1401400 -222.01701 -222.01701 0.022778348 -0.012228077 0.045646793 0.034916328 -222.01701 0 1401500 -222.01701 -222.01701 0.0017490671 0.024573474 -0.026821516 0.0074952435 -222.01701 0 1401600 -222.01701 -222.01701 2.3713218e-05 -0.00022368151 0.00032128738 -2.6466212e-05 -222.01701 0 1401700 -222.01701 -222.01701 2.0126643e-05 3.6955503e-05 3.9790867e-05 -1.6366441e-05 -222.01701 0 1401800 -222.01701 -222.01701 8.9149064e-08 1.473744e-07 1.8096124e-07 -6.0888446e-08 -222.01701 0 1401900 -222.01701 -222.01701 -8.8250978e-09 2.1504047e-08 -1.2916971e-08 -3.5062369e-08 -222.01701 0 1401933 -222.01701 -222.01701 -4.2185389e-10 -1.5693807e-09 -6.7450137e-10 9.7832041e-10 -222.01701 0 Loop time of 8.48573 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.013979415 -222.017013914 -222.017013914 Force two-norm initial, final = 0.836219 9.55841e-12 Force max component initial, final = 0.735505 3.46572e-12 Final line search alpha, max atom move = 1 3.46572e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.308 | 7.308 | 7.308 | 0.0 | 86.12 Neigh | 0.41078 | 0.41078 | 0.41078 | 0.0 | 4.84 Comm | 0.273 | 0.273 | 0.273 | 0.0 | 3.22 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0017278 | 0.0017278 | 0.0017278 | 0.0 | 0.02 Other | | 0.4919 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 1401933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401933 -221.93755 -221.93755 80.685035 -146.04006 55.518246 332.57692 -221.93755 0 1402000 -221.94046 -221.94046 -0.81447913 -1.3025737 -0.27942423 -0.86143944 -221.94046 0 1402100 -221.9405 -221.9405 -2.056987 -1.800722 -1.5624059 -2.8078332 -221.9405 0 1402200 -221.9405 -221.9405 0.066737874 -0.17453481 0.10749769 0.26725074 -221.9405 0 1402300 -221.94051 -221.94051 0.042463429 -0.28065327 0.36426487 0.043778685 -221.94051 0 1402400 -221.94051 -221.94051 -0.0092323172 -0.011230858 -0.014565848 -0.0019002457 -221.94051 0 1402500 -221.94051 -221.94051 -0.0092430734 -0.003868916 -0.0095514797 -0.014308824 -221.94051 0 1402600 -221.94051 -221.94051 -1.6322546e-05 -3.6823621e-05 -4.2535467e-06 -7.8904691e-06 -221.94051 0 1402610 -221.94051 -221.94051 -0.00027773502 -0.00040693646 -0.00054231308 0.00011604447 -221.94051 0 Loop time of 6.97297 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.937551993 -221.940505172 -221.940505172 Force two-norm initial, final = 0.829445 1.52381e-06 Force max component initial, final = 0.734257 1.19745e-06 Final line search alpha, max atom move = 1 1.19745e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3266 | 6.3266 | 6.3266 | 0.0 | 90.73 Neigh | 0.16042 | 0.16042 | 0.16042 | 0.0 | 2.30 Comm | 0.16409 | 0.16409 | 0.16409 | 0.0 | 2.35 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0014629 | 0.0014629 | 0.0014629 | 0.0 | 0.02 Other | | 0.3202 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402610 -221.8673 -221.8673 75.250314 -132.45977 49.618512 308.5922 -221.8673 0 1402700 -221.86978 -221.86978 -11.72316 -4.4855882 -17.968032 -12.715859 -221.86978 0 1402800 -221.86979 -221.86979 -0.037802221 -1.8412239 1.1979376 0.52987956 -221.86979 0 1402900 -221.8698 -221.8698 0.77715476 0.042702849 0.99019134 1.2985701 -221.8698 0 1403000 -221.8698 -221.8698 0.00098780406 0.07445133 -0.0045662537 -0.066921664 -221.8698 0 1403100 -221.8698 -221.8698 0.0040951994 0.0037997881 0.0065860087 0.0018998014 -221.8698 0 1403200 -221.8698 -221.8698 3.9202868e-06 -2.511963e-05 7.8150895e-05 -4.1270405e-05 -221.8698 0 1403300 -221.8698 -221.8698 -6.421135e-07 5.5407719e-06 5.6280648e-07 -8.0299188e-06 -221.8698 0 1403400 -221.8698 -221.8698 -1.6774258e-09 -2.4449502e-10 -3.1525703e-10 -4.4725253e-09 -221.8698 0 1403409 -221.8698 -221.8698 -1.9988109e-09 9.403274e-11 -1.2544121e-09 -4.8360534e-09 -221.8698 0 Loop time of 8.24188 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.86729662 -221.869796511 -221.869796511 Force two-norm initial, final = 0.76631 1.81989e-11 Force max component initial, final = 0.681458 1.06784e-11 Final line search alpha, max atom move = 1 1.06784e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2929 | 7.2929 | 7.2929 | 0.0 | 88.49 Neigh | 0.2997 | 0.2997 | 0.2997 | 0.0 | 3.64 Comm | 0.11266 | 0.11266 | 0.11266 | 0.0 | 1.37 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.022018 | 0.022018 | 0.022018 | 0.0 | 0.27 Other | | 0.5142 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403409 -221.80685 -221.80685 65.458671 -112.36703 41.871461 266.87158 -221.80685 0 1403500 -221.80867 -221.80867 1.1218652 0.35015785 0.43492494 2.5805127 -221.80867 0 1403600 -221.80869 -221.80869 0.25139919 0.26992951 0.41985081 0.064417259 -221.80869 0 1403700 -221.80869 -221.80869 -0.40943499 0.24930721 -0.3305465 -1.1470657 -221.80869 0 1403800 -221.80869 -221.80869 0.0021031366 -0.055516118 0.065155244 -0.0033297157 -221.80869 0 1403900 -221.80869 -221.80869 0.00067472315 0.00016102263 0.0022011933 -0.00033804648 -221.80869 0 1403927 -221.80869 -221.80869 -0.0031236826 -0.0045372568 -0.0033154089 -0.0015183822 -221.80869 0 Loop time of 5.51064 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 = -221.806845183 -221.808694482 -221.808694482 Force two-norm initial, final = 0.66048 1.30793e-05 Force max component initial, final = 0.589455 1.00251e-05 Final line search alpha, max atom move = 1 1.00251e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6079 | 4.6079 | 4.6079 | 0.0 | 83.62 Neigh | 0.34406 | 0.34406 | 0.34406 | 0.0 | 6.24 Comm | 0.14279 | 0.14279 | 0.14279 | 0.0 | 2.59 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.02 Other | | 0.4145 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1403927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403927 -221.75866 -221.75866 52.600793 -87.760586 32.973962 212.589 -221.75866 0 1404000 -221.75981 -221.75981 1.119976 3.0629926 -1.261233 1.5581685 -221.75981 0 1404100 -221.75983 -221.75983 -0.10250875 -0.07811983 0.061425122 -0.29083155 -221.75983 0 1404200 -221.75983 -221.75983 -0.062555933 -0.14737994 -0.48766289 0.44737503 -221.75983 0 1404300 -221.75983 -221.75983 -0.15880938 -0.33412078 -0.26802182 0.12571444 -221.75983 0 1404400 -221.75983 -221.75983 -0.011465146 -0.022695371 -0.078384944 0.066684878 -221.75983 0 1404500 -221.75983 -221.75983 -0.0012994975 -0.0045608892 -0.0016546965 0.0023170931 -221.75983 0 1404554 -221.75983 -221.75983 -0.00094874041 -0.000602424 -0.00081959827 -0.001424199 -221.75983 0 Loop time of 6.45302 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.758663003 -221.759830772 -221.759830772 Force two-norm initial, final = 0.524539 4.2187e-06 Force max component initial, final = 0.469648 3.14615e-06 Final line search alpha, max atom move = 1 3.14615e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6727 | 5.6727 | 5.6727 | 0.0 | 87.91 Neigh | 0.19723 | 0.19723 | 0.19723 | 0.0 | 3.06 Comm | 0.14948 | 0.14948 | 0.14948 | 0.0 | 2.32 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.02 Other | | 0.432 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 60 Dangerous builds = 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 : 1404554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404554 -221.72433 -221.72433 37.761535 -60.271873 23.45245 150.10403 -221.72433 0 1404600 -221.72492 -221.72492 0.47804677 1.3842239 4.525483 -4.4755666 -221.72492 0 1404700 -221.72497 -221.72497 0.019257994 -0.16641243 -0.35461057 0.57879698 -221.72497 0 1404800 -221.72497 -221.72497 -0.5240192 -0.57983783 -0.50401942 -0.48820033 -221.72497 0 1404900 -221.72497 -221.72497 0.017411673 0.12480522 0.14684491 -0.21941511 -221.72497 0 1405000 -221.72497 -221.72497 0.0082527413 0.019608129 0.0069292209 -0.0017791261 -221.72497 0 1405100 -221.72497 -221.72497 -0.029828041 -0.027640253 -0.03802767 -0.023816201 -221.72497 0 1405200 -221.72497 -221.72497 -0.0027209074 0.031593013 -0.066394911 0.026639176 -221.72497 0 1405300 -221.72497 -221.72497 0.020573448 0.016126352 0.017381349 0.028212644 -221.72497 0 1405314 -221.72497 -221.72497 0.00070994109 -0.00094044703 0.0021075141 0.0009627562 -221.72497 0 Loop time of 7.70236 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.724334836 -221.72496806 -221.72496806 Force two-norm initial, final = 0.369051 7.55736e-06 Force max component initial, final = 0.33166 4.65714e-06 Final line search alpha, max atom move = 1 4.65714e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7882 | 6.7882 | 6.7882 | 0.0 | 88.13 Neigh | 0.15129 | 0.15129 | 0.15129 | 0.0 | 1.96 Comm | 0.21072 | 0.21072 | 0.21072 | 0.0 | 2.74 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0016773 | 0.0016773 | 0.0016773 | 0.0 | 0.02 Other | | 0.5502 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405314 -221.70578 -221.70578 13.711338 -43.557468 6.9413731 77.750108 -221.70578 0 1405400 -221.70595 -221.70595 -0.64679198 -1.1850526 -0.43390679 -0.32141654 -221.70595 0 1405500 -221.70596 -221.70596 0.42808711 0.65781057 0.29323522 0.33321554 -221.70596 0 1405600 -221.70596 -221.70596 0.3779296 0.12784133 0.80023646 0.205711 -221.70596 0 1405700 -221.70596 -221.70596 -0.07062697 0.14722238 -0.10594889 -0.2531544 -221.70596 0 1405800 -221.70596 -221.70596 0.0019029282 0.0019289363 0.0019970899 0.0017827585 -221.70596 0 1405801 -221.70596 -221.70596 -0.00053565463 -0.00058124301 -0.00098281143 -4.2909438e-05 -221.70596 0 Loop time of 4.92324 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 = -221.70578464 -221.705956509 -221.705956509 Force two-norm initial, final = 0.201752 4.67371e-06 Force max component initial, final = 0.171817 2.17193e-06 Final line search alpha, max atom move = 1 2.17193e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3443 | 4.3443 | 4.3443 | 0.0 | 88.24 Neigh | 0.097984 | 0.097984 | 0.097984 | 0.0 | 1.99 Comm | 0.056709 | 0.056709 | 0.056709 | 0.0 | 1.15 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.02 Other | | 0.423 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1405801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405801 -221.70385 -221.70385 15.980387 10.169131 6.2693845 31.502646 -221.70385 0 1405900 -221.70388 -221.70388 -0.37196586 -1.0505551 -0.42283351 0.35749106 -221.70388 0 1406000 -221.70388 -221.70388 -0.0014936418 -0.3064444 -0.37234435 0.67430782 -221.70388 0 1406100 -221.70388 -221.70388 -0.89261502 -1.1467973 -0.17822061 -1.3528272 -221.70388 0 1406200 -221.70388 -221.70388 0.032494999 0.045758063 0.035269392 0.016457541 -221.70388 0 1406266 -221.70388 -221.70388 -0.0051856559 0.0040695688 -0.0079972652 -0.011629271 -221.70388 0 Loop time of 4.70104 on 1 procs for 465 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.703851912 -221.703884668 -221.703884668 Force two-norm initial, final = 0.0756524 3.41838e-05 Force max component initial, final = 0.0696197 2.57006e-05 Final line search alpha, max atom move = 1 2.57006e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2396 | 4.2396 | 4.2396 | 0.0 | 90.18 Neigh | 0.135 | 0.135 | 0.135 | 0.0 | 2.87 Comm | 0.056056 | 0.056056 | 0.056056 | 0.0 | 1.19 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.02 Other | | 0.2692 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1406266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406266 -221.71807 -221.71807 -8.2898859 34.403666 -3.1549002 -56.118424 -221.71807 0 1406300 -221.71815 -221.71815 -3.3284648 -6.2763138 -4.3966258 0.6875452 -221.71815 0 1406400 -221.71816 -221.71816 -0.92409082 -0.077107719 -2.5789615 -0.11620326 -221.71816 0 1406500 -221.71816 -221.71816 -0.11273992 -0.48116624 0.22475365 -0.081807177 -221.71816 0 1406600 -221.71816 -221.71816 0.35928149 0.2325016 0.73028588 0.115057 -221.71816 0 1406700 -221.71816 -221.71816 0.12293589 0.12356279 0.25385958 -0.0086147041 -221.71816 0 1406800 -221.71816 -221.71816 -0.0048002993 0.00093812584 -0.0068326562 -0.0085063677 -221.71816 0 1406900 -221.71816 -221.71816 0.0001484874 -0.00034852345 -0.00088239884 0.0016763845 -221.71816 0 1407000 -221.71816 -221.71816 -3.9035593e-07 -1.9907763e-07 -2.880723e-07 -6.8391787e-07 -221.71816 0 1407100 -221.71816 -221.71816 2.2244438e-08 4.5309423e-08 -2.8259377e-09 2.424983e-08 -221.71816 0 1407127 -221.71816 -221.71816 -4.8340962e-09 -1.4945202e-08 1.8526197e-08 -1.8083284e-08 -221.71816 0 Loop time of 8.57729 on 1 procs for 861 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.718068936 -221.718163787 -221.718163787 Force two-norm initial, final = 0.148688 6.73861e-11 Force max component initial, final = 0.124025 4.09432e-11 Final line search alpha, max atom move = 1 4.09432e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4995 | 7.4995 | 7.4995 | 0.0 | 87.43 Neigh | 0.1172 | 0.1172 | 0.1172 | 0.0 | 1.37 Comm | 0.20936 | 0.20936 | 0.20936 | 0.0 | 2.44 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.022277 | 0.022277 | 0.022277 | 0.0 | 0.26 Other | | 0.7286 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1407127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407127 -221.74728 -221.74728 -30.894083 50.469328 -18.936487 -124.21509 -221.74728 0 1407200 -221.74768 -221.74768 -0.63091353 2.1474634 1.743101 -5.783305 -221.74768 0 1407300 -221.7477 -221.7477 1.1314629 2.1000276 1.780392 -0.48603094 -221.7477 0 1407400 -221.7477 -221.7477 -0.29502014 -0.12274493 -0.21185772 -0.55045776 -221.7477 0 1407500 -221.7477 -221.7477 0.0037576844 -0.002115894 -0.029185127 0.042574074 -221.7477 0 1407600 -221.7477 -221.7477 -0.063588399 -0.034014471 -0.075836976 -0.080913748 -221.7477 0 1407700 -221.7477 -221.7477 -0.0011043385 -0.0071309535 -0.011212364 0.015030301 -221.7477 0 1407800 -221.7477 -221.7477 2.6169719e-05 4.5769197e-05 3.9348481e-05 -6.6085216e-06 -221.7477 0 1407900 -221.7477 -221.7477 -5.5892559e-07 1.4196212e-07 2.5749082e-08 -1.844488e-06 -221.7477 0 1407998 -221.7477 -221.7477 2.2103473e-09 1.3581677e-09 3.8849063e-10 4.8843835e-09 -221.7477 0 Loop time of 8.89618 on 1 procs for 871 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.74728116 -221.747699676 -221.747699676 Force two-norm initial, final = 0.305821 1.71784e-11 Force max component initial, final = 0.274514 1.07947e-11 Final line search alpha, max atom move = 1 1.07947e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.723 | 7.723 | 7.723 | 0.0 | 86.81 Neigh | 0.32223 | 0.32223 | 0.32223 | 0.0 | 3.62 Comm | 0.15095 | 0.15095 | 0.15095 | 0.0 | 1.70 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.022211 | 0.022211 | 0.022211 | 0.0 | 0.25 Other | | 0.6775 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1407998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407998 -221.79045 -221.79045 -45.047564 76.660281 -27.772619 -184.03035 -221.79045 0 1408000 -221.79051 -221.79051 -21.610676 -31.710566 -27.284277 -5.837184 -221.79051 0 1408100 -221.79136 -221.79136 -0.18888533 -0.46445259 -3.4571516 3.3549482 -221.79136 0 1408200 -221.79137 -221.79137 0.30404966 0.3061818 0.49167435 0.11429282 -221.79137 0 1408300 -221.79137 -221.79137 -0.068212016 0.32099116 -0.23964034 -0.28598687 -221.79137 0 1408400 -221.79137 -221.79137 0.0029380345 0.015383013 -0.0064255279 -0.00014338191 -221.79137 0 1408500 -221.79137 -221.79137 2.3104376e-05 4.9204159e-05 -1.442608e-05 3.4535048e-05 -221.79137 0 1408600 -221.79137 -221.79137 1.2539656e-05 2.0689316e-05 1.826913e-05 -1.3394768e-06 -221.79137 0 1408700 -221.79137 -221.79137 1.2534198e-07 7.8045743e-08 1.5324995e-07 1.4473024e-07 -221.79137 0 1408800 -221.79137 -221.79137 -5.751029e-09 -1.1253129e-08 3.1511502e-10 -6.3150734e-09 -221.79137 0 1408900 -221.79137 -221.79137 -9.4057797e-09 -1.2416721e-08 -6.0170182e-09 -9.7836004e-09 -221.79137 0 1408932 -221.79137 -221.79137 -6.497944e-10 -1.613642e-09 1.274554e-09 -1.6102952e-09 -221.79137 0 Loop time of 9.58184 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.790445796 -221.79137125 -221.79137125 Force two-norm initial, final = 0.454502 6.12081e-12 Force max component initial, final = 0.406665 3.56492e-12 Final line search alpha, max atom move = 1 3.56492e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3772 | 8.3772 | 8.3772 | 0.0 | 87.43 Neigh | 0.33027 | 0.33027 | 0.33027 | 0.0 | 3.45 Comm | 0.2274 | 0.2274 | 0.2274 | 0.0 | 2.37 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0019729 | 0.0019729 | 0.0019729 | 0.0 | 0.02 Other | | 0.6447 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 1408932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408932 -221.84673 -221.84673 -58.057009 111.12896 -47.841681 -237.45831 -221.84673 0 1409000 -221.84824 -221.84824 -1.4298637 -1.8055338 0.0073776844 -2.491435 -221.84824 0 1409100 -221.84829 -221.84829 0.089811766 0.13527863 -0.18888991 0.32304658 -221.84829 0 1409200 -221.84829 -221.84829 -0.084907632 0.32647747 -0.027466078 -0.55373429 -221.84829 0 1409300 -221.84829 -221.84829 -0.096341633 -0.19092953 0.016058027 -0.1141534 -221.84829 0 1409400 -221.84829 -221.84829 0.00035489797 0.00035160557 -0.0017326752 0.0024457636 -221.84829 0 1409500 -221.84829 -221.84829 3.4163246e-05 1.3960651e-05 5.1216126e-05 3.731296e-05 -221.84829 0 1409600 -221.84829 -221.84829 7.680856e-08 1.5967351e-07 8.3458908e-09 6.2406281e-08 -221.84829 0 1409700 -221.84829 -221.84829 1.3872801e-08 6.9813741e-09 3.3024444e-09 3.1334585e-08 -221.84829 0 1409782 -221.84829 -221.84829 -3.6201409e-10 -1.2405359e-10 -7.9704671e-11 -8.8228402e-10 -221.84829 0 Loop time of 8.68636 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 = -221.84672675 -221.848290559 -221.848290559 Force two-norm initial, final = 0.601048 2.44541e-12 Force max component initial, final = 0.524655 1.94951e-12 Final line search alpha, max atom move = 1 1.94951e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5107 | 7.5107 | 7.5107 | 0.0 | 86.46 Neigh | 0.34495 | 0.34495 | 0.34495 | 0.0 | 3.97 Comm | 0.19873 | 0.19873 | 0.19873 | 0.0 | 2.29 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.042596 | 0.042596 | 0.042596 | 0.0 | 0.49 Other | | 0.5891 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 1409782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409782 -221.91465 -221.91465 -69.31609 129.58177 -55.86534 -281.6647 -221.91465 0 1409800 -221.91652 -221.91652 -6.0276189 -15.540381 -7.2987828 4.7563076 -221.91652 0 1409900 -221.91686 -221.91686 -0.27074649 1.6989355 -2.8489384 0.33776341 -221.91686 0 1410000 -221.91687 -221.91687 -0.26405579 -0.30675906 -0.19031384 -0.29509447 -221.91687 0 1410100 -221.91687 -221.91687 -0.34162862 -0.43066267 0.019327675 -0.61355085 -221.91687 0 1410200 -221.91688 -221.91688 -0.0053060716 -0.0039907924 -0.010419232 -0.00150819 -221.91688 0 1410300 -221.91688 -221.91688 -0.0064669288 -0.0089586314 -0.0025944714 -0.0078476836 -221.91688 0 1410400 -221.91688 -221.91688 -0.0041977667 -0.011691692 0.00044128301 -0.0013428909 -221.91688 0 1410500 -221.91688 -221.91688 -0.0013504732 0.0022756599 -0.0051277949 -0.0011992847 -221.91688 0 1410600 -221.91688 -221.91688 6.4569272e-08 4.8226568e-08 8.1898839e-08 6.358241e-08 -221.91688 0 1410625 -221.91688 -221.91688 -8.5519063e-10 3.5882164e-08 3.4072449e-08 -7.2520185e-08 -221.91688 0 Loop time of 8.87526 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.91465314 -221.916875388 -221.916875388 Force two-norm initial, final = 0.710433 2.02162e-10 Force max component initial, final = 0.622215 1.60216e-10 Final line search alpha, max atom move = 1 1.60216e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5697 | 7.5697 | 7.5697 | 0.0 | 85.29 Neigh | 0.54883 | 0.54883 | 0.54883 | 0.0 | 6.18 Comm | 0.19826 | 0.19826 | 0.19826 | 0.0 | 2.23 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.0018077 | 0.0018077 | 0.0018077 | 0.0 | 0.02 Other | | 0.5563 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 138 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410625 -221.99078 -221.99078 -76.65089 131.17267 -50.61233 -310.51301 -221.99078 0 1410700 -221.99347 -221.99347 5.8599602 11.518867 -20.752324 26.813338 -221.99347 0 1410800 -221.99351 -221.99351 -0.31496341 -0.39185583 -0.27789808 -0.2751363 -221.99351 0 1410900 -221.99351 -221.99351 0.074260646 -0.10472348 0.25876933 0.068736095 -221.99351 0 1410942 -221.99351 -221.99351 0.011480976 -0.00011178438 0.013150529 0.021404183 -221.99351 0 Loop time of 3.43441 on 1 procs for 317 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.990779059 -221.993513325 -221.993513325 Force two-norm initial, final = 0.769201 7.28986e-05 Force max component initial, final = 0.685798 4.72782e-05 Final line search alpha, max atom move = 1 4.72782e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.741 | 2.741 | 2.741 | 0.0 | 79.81 Neigh | 0.385 | 0.385 | 0.385 | 0.0 | 11.21 Comm | 0.036313 | 0.036313 | 0.036313 | 0.0 | 1.06 Output | 0.020412 | 0.020412 | 0.020412 | 0.0 | 0.59 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.02 Other | | 0.251 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410942 -222.06944 -222.06944 -77.779251 138.39915 -54.342788 -317.39412 -222.06944 0 1411000 -222.07226 -222.07226 -2.1754463 0.63501712 -9.3399408 2.1785847 -222.07226 0 1411100 -222.07237 -222.07237 -0.20428349 0.47782576 -0.44960906 -0.64106717 -222.07237 0 1411200 -222.07237 -222.07237 -0.27748391 -0.10049948 -0.77030828 0.038356021 -222.07237 0 1411300 -222.07237 -222.07237 0.0027836212 0.0029563178 0.0047127934 0.00068175221 -222.07237 0 1411400 -222.07237 -222.07237 -0.0011935548 0.0031748124 -0.0052257307 -0.0015297462 -222.07237 0 1411500 -222.07237 -222.07237 -0.00022068603 -0.00027004265 -0.00026385146 -0.00012816398 -222.07237 0 1411600 -222.07237 -222.07237 -0.00036710193 -0.00039202383 -0.00018469348 -0.00052458849 -222.07237 0 1411700 -222.07237 -222.07237 -3.2575204e-08 1.2235754e-07 -3.3302394e-07 1.1294079e-07 -222.07237 0 1411781 -222.07237 -222.07237 9.641522e-11 1.1032647e-09 7.9850958e-10 -1.6125286e-09 -222.07237 0 Loop time of 8.6097 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.069440868 -222.072371138 -222.072371138 Force two-norm initial, final = 0.790929 8.85451e-12 Force max component initial, final = 0.700834 3.56104e-12 Final line search alpha, max atom move = 1 3.56104e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5455 | 7.5455 | 7.5455 | 0.0 | 87.64 Neigh | 0.37641 | 0.37641 | 0.37641 | 0.0 | 4.37 Comm | 0.13039 | 0.13039 | 0.13039 | 0.0 | 1.51 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0017211 | 0.0017211 | 0.0017211 | 0.0 | 0.02 Other | | 0.5554 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 85 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411781 -222.14459 -222.14459 -73.00943 136.88437 -55.316563 -300.5961 -222.14459 0 1411800 -222.14689 -222.14689 -31.821633 25.657465 -27.32001 -93.802354 -222.14689 0 1411900 -222.14727 -222.14727 1.0755667 1.0697102 1.3025969 0.85439308 -222.14727 0 1412000 -222.14729 -222.14729 -0.26345997 -0.59358579 -0.53941876 0.34262464 -222.14729 0 1412100 -222.14729 -222.14729 -0.021807965 -0.17741627 -0.21085089 0.32284327 -222.14729 0 1412200 -222.14729 -222.14729 -0.027051822 -0.1043576 -0.10224881 0.12545094 -222.14729 0 1412300 -222.14729 -222.14729 0.00059436325 0.00058396258 0.001125836 7.3291207e-05 -222.14729 0 1412400 -222.14729 -222.14729 0.0004427726 0.00055447172 0.00049964644 0.00027419965 -222.14729 0 1412500 -222.14729 -222.14729 -1.15425e-06 -1.423833e-06 -8.2945899e-07 -1.209458e-06 -222.14729 0 1412600 -222.14729 -222.14729 -6.37292e-09 7.8860347e-08 1.9692603e-08 -1.1767171e-07 -222.14729 0 1412700 -222.14729 -222.14729 -4.1784537e-10 -1.0403448e-11 -6.278703e-10 -6.1526237e-10 -222.14729 0 1412731 -222.14729 -222.14729 1.2238699e-10 -1.3583464e-09 -5.264688e-10 2.2519762e-09 -222.14729 0 Loop time of 9.85376 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 = -222.144591066 -222.147288051 -222.147288051 Force two-norm initial, final = 0.755643 7.94557e-12 Force max component initial, final = 0.663591 4.97208e-12 Final line search alpha, max atom move = 1 4.97208e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5818 | 8.5818 | 8.5818 | 0.0 | 87.09 Neigh | 0.42149 | 0.42149 | 0.42149 | 0.0 | 4.28 Comm | 0.22126 | 0.22126 | 0.22126 | 0.0 | 2.25 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0019565 | 0.0019565 | 0.0019565 | 0.0 | 0.02 Other | | 0.6269 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1412731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412731 -222.2091 -222.2091 -54.748805 140.43466 -50.902054 -253.77902 -222.2091 0 1412800 -222.21105 -222.21105 -2.8205425 -5.7856018 -8.7541238 6.0780981 -222.21105 0 1412900 -222.21109 -222.21109 -0.092737541 -0.13527159 -0.17543907 0.032498033 -222.21109 0 1413000 -222.21109 -222.21109 0.34984291 0.80156583 -0.09870423 0.34666712 -222.21109 0 1413100 -222.21109 -222.21109 -0.016603114 0.0046839582 -0.16765401 0.11316071 -222.21109 0 1413200 -222.21109 -222.21109 0.00095797952 0.0028312649 -0.00011108732 0.00015376098 -222.21109 0 1413300 -222.21109 -222.21109 2.2726151e-05 -6.538742e-05 0.00027205773 -0.00013849186 -222.21109 0 1413400 -222.21109 -222.21109 9.3850166e-07 -8.3530036e-07 9.424725e-07 2.7083328e-06 -222.21109 0 1413500 -222.21109 -222.21109 3.2547837e-08 2.0607367e-07 -1.3731178e-07 2.888162e-08 -222.21109 0 1413600 -222.21109 -222.21109 -3.2223622e-09 -6.7218145e-09 -5.3053294e-09 2.3600574e-09 -222.21109 0 Loop time of 8.85756 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.209103422 -222.21109043 -222.21109043 Force two-norm initial, final = 0.66357 2.49729e-11 Force max component initial, final = 0.560121 1.48295e-11 Final line search alpha, max atom move = 1 1.48295e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7958 | 7.7958 | 7.7958 | 0.0 | 88.01 Neigh | 0.27308 | 0.27308 | 0.27308 | 0.0 | 3.08 Comm | 0.21147 | 0.21147 | 0.21147 | 0.0 | 2.39 Output | 0.020563 | 0.020563 | 0.020563 | 0.0 | 0.23 Modify | 0.0017273 | 0.0017273 | 0.0017273 | 0.0 | 0.02 Other | | 0.555 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1413600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413600 -222.25554 -222.25554 -36.835011 115.37292 -44.670474 -181.20748 -222.25554 0 1413700 -222.25669 -222.25669 -6.4484662 -3.254503 -16.349208 0.25831197 -222.25669 0 1413800 -222.2567 -222.2567 0.07458415 -0.11938373 0.10198878 0.24114739 -222.2567 0 1413900 -222.2567 -222.2567 -0.03844178 -0.12905392 0.18603201 -0.17230343 -222.2567 0 1414000 -222.2567 -222.2567 -0.0054788609 -0.0085266978 -0.0046133908 -0.0032964941 -222.2567 0 1414100 -222.2567 -222.2567 -0.0048887814 -0.0028073335 -0.0039573647 -0.007901646 -222.2567 0 1414200 -222.2567 -222.2567 -0.0016843444 0.00089228159 -0.00069285438 -0.0052524604 -222.2567 0 1414300 -222.2567 -222.2567 -0.00072409783 -0.0010682626 -0.00051172859 -0.00059230234 -222.2567 0 1414400 -222.2567 -222.2567 2.5880989e-05 5.6983083e-05 3.2600744e-05 -1.1940861e-05 -222.2567 0 1414500 -222.2567 -222.2567 1.2704955e-08 1.5036967e-08 1.3477129e-08 9.6007668e-09 -222.2567 0 1414537 -222.2567 -222.2567 -5.7756677e-09 -1.351008e-08 -4.3801576e-09 5.6323496e-10 -222.2567 0 Loop time of 9.54036 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.255538734 -222.256695975 -222.256695975 Force two-norm initial, final = 0.493868 5.53462e-11 Force max component initial, final = 0.399885 2.98036e-11 Final line search alpha, max atom move = 1 2.98036e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3008 | 8.3008 | 8.3008 | 0.0 | 87.01 Neigh | 0.26078 | 0.26078 | 0.26078 | 0.0 | 2.73 Comm | 0.29568 | 0.29568 | 0.29568 | 0.0 | 3.10 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 0.02 Other | | 0.681 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1414537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414537 -222.27751 -222.27751 -26.955615 57.320721 -47.563331 -90.624234 -222.27751 0 1414600 -222.27781 -222.27781 1.5848385 4.2136441 -5.2353279 5.7761993 -222.27781 0 1414700 -222.27782 -222.27782 -0.96686301 -0.37822899 -1.5845418 -0.93781827 -222.27782 0 1414800 -222.27782 -222.27782 -0.11219275 -0.095773314 -0.051463392 -0.18934156 -222.27782 0 1414900 -222.27782 -222.27782 -0.061407271 -0.0068915107 0.24046869 -0.41779899 -222.27782 0 1415000 -222.27782 -222.27782 0.1162333 0.17638934 0.19428341 -0.02197284 -222.27782 0 1415100 -222.27782 -222.27782 0.067262969 0.11372458 0.12800979 -0.039945465 -222.27782 0 1415200 -222.27782 -222.27782 0.033935766 0.066565026 0.070360708 -0.035118436 -222.27782 0 1415300 -222.27782 -222.27782 -0.0031203576 -0.00053666518 -0.0020712919 -0.0067531157 -222.27782 0 1415382 -222.27782 -222.27782 -0.0042876209 0.0040981242 0.010979212 -0.027940199 -222.27782 0 Loop time of 8.54226 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 = linesearch alpha is zero Energy initial, next-to-last, final = -222.277512303 -222.27781797 -222.27781797 Force two-norm initial, final = 0.263922 6.69702e-05 Force max component initial, final = 0.199961 6.16505e-05 Final line search alpha, max atom move = 0.5 3.08253e-05 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6444 | 7.6444 | 7.6444 | 0.0 | 89.49 Neigh | 0.21214 | 0.21214 | 0.21214 | 0.0 | 2.48 Comm | 0.1729 | 0.1729 | 0.1729 | 0.0 | 2.02 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.0017142 | 0.0017142 | 0.0017142 | 0.0 | 0.02 Other | | 0.5108 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415382 -222.27158 -222.27158 -0.63192286 -5.198692 -3.006426 6.3093494 -222.27158 0 1415400 -222.27164 -222.27164 1.9652655 5.9681848 -1.8547415 1.7823532 -222.27164 0 1415500 -222.27165 -222.27165 1.4049061 -0.17554707 4.3570484 0.033216844 -222.27165 0 1415600 -222.27165 -222.27165 -0.072247701 0.29075994 -0.14987413 -0.35762891 -222.27165 0 1415700 -222.27165 -222.27165 -0.41210936 -0.15917087 -0.52861332 -0.54854389 -222.27165 0 1415800 -222.27165 -222.27165 0.011654173 -0.15492296 0.14998009 0.039905388 -222.27165 0 1415900 -222.27165 -222.27165 -0.017970039 -0.10880268 0.0081743667 0.046718199 -222.27165 0 1416000 -222.27165 -222.27165 0.078987933 -0.11382511 0.11947439 0.23131452 -222.27165 0 1416100 -222.27165 -222.27165 -0.11865986 -0.16140009 -0.046496594 -0.1480829 -222.27165 0 1416200 -222.27165 -222.27165 -0.0028376122 -0.0019514409 -0.0053448936 -0.0012165022 -222.27165 0 1416300 -222.27165 -222.27165 6.1434265e-05 0.00021176267 -0.00036861158 0.0003411517 -222.27165 0 1416400 -222.27165 -222.27165 2.4799662e-07 3.1894086e-07 6.446096e-07 -2.1956061e-07 -222.27165 0 1416500 -222.27165 -222.27165 -2.1421456e-08 -2.589366e-08 -9.1293988e-09 -2.9241308e-08 -222.27165 0 1416596 -222.27165 -222.27165 3.4419066e-09 1.0464829e-08 -3.5140411e-09 3.3749323e-09 -222.27165 0 Loop time of 12.1369 on 1 procs for 1214 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.271576521 -222.27165257 -222.27165257 Force two-norm initial, final = 0.0315896 2.80265e-11 Force max component initial, final = 0.0139203 2.30886e-11 Final line search alpha, max atom move = 1 2.30886e-11 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 89.47 Neigh | 0.11953 | 0.11953 | 0.11953 | 0.0 | 0.98 Comm | 0.41426 | 0.41426 | 0.41426 | 0.0 | 3.41 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.00 Modify | 0.0025856 | 0.0025856 | 0.0025856 | 0.0 | 0.02 Other | | 0.7406 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 34 Dangerous builds = 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 : 1416596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416596 -222.2371 -222.2371 54.448711 -2.0202101 0.29686123 165.06948 -222.2371 0 1416600 -222.23737 -222.23737 -148.27712 -209.90568 -250.63596 15.710272 -222.23737 0 1416700 -222.23784 -222.23784 -2.1543602 1.0285166 -7.9635567 0.47195937 -222.23784 0 1416800 -222.23785 -222.23785 0.03851105 0.15880392 -0.093357764 0.050086992 -222.23785 0 1416900 -222.23785 -222.23785 0.098133086 0.03730403 0.25244401 0.0046512196 -222.23785 0 1417000 -222.23785 -222.23785 0.12816964 0.21609105 0.10862449 0.059793383 -222.23785 0 1417100 -222.23785 -222.23785 0.020237206 0.00811158 0.056420251 -0.0038202129 -222.23785 0 1417200 -222.23785 -222.23785 0.029185481 0.055160388 0.00083068101 0.031565374 -222.23785 0 1417300 -222.23785 -222.23785 0.0020648524 0.085469847 -0.0013511701 -0.077924119 -222.23785 0 1417400 -222.23785 -222.23785 0.0033174525 0.0035481866 0.0015918365 0.0048123342 -222.23785 0 1417469 -222.23785 -222.23785 -1.4983654e-05 -6.255962e-05 3.1145074e-05 -1.3536417e-05 -222.23785 0 Loop time of 8.8406 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.237101521 -222.237846346 -222.237846346 Force two-norm initial, final = 0.373228 1.90382e-07 Force max component initial, final = 0.364191 1.3805e-07 Final line search alpha, max atom move = 1 1.3805e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8468 | 7.8468 | 7.8468 | 0.0 | 88.76 Neigh | 0.15238 | 0.15238 | 0.15238 | 0.0 | 1.72 Comm | 0.29236 | 0.29236 | 0.29236 | 0.0 | 3.31 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.022145 | 0.022145 | 0.022145 | 0.0 | 0.25 Other | | 0.5266 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 60 Dangerous builds = 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 : 1417469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417469 -222.17694 -222.17694 73.924915 -60.067574 13.744388 268.09793 -222.17694 0 1417500 -222.17868 -222.17868 9.9268443 12.830418 -12.928405 29.87852 -222.17868 0 1417600 -222.17884 -222.17884 0.51307793 0.90664977 0.76712672 -0.13454271 -222.17884 0 1417700 -222.17884 -222.17884 0.38073251 0.31051958 0.29325871 0.53841925 -222.17884 0 1417800 -222.17884 -222.17884 0.069625973 0.054301754 0.071842292 0.082733875 -222.17884 0 1417900 -222.17884 -222.17884 -0.00034367854 0.00097601329 -0.010182246 0.008175197 -222.17884 0 1418000 -222.17884 -222.17884 -0.010762473 -0.015089805 -0.016036744 -0.00116087 -222.17884 0 1418100 -222.17884 -222.17884 -0.0016785813 -0.00045753055 -0.00099396211 -0.0035842513 -222.17884 0 1418139 -222.17884 -222.17884 0.00083021208 0.00084953805 0.00094181616 0.00069928203 -222.17884 0 Loop time of 7.01029 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 = -222.176935175 -222.1788415 -222.1788415 Force two-norm initial, final = 0.621658 3.73171e-06 Force max component initial, final = 0.591582 2.07848e-06 Final line search alpha, max atom move = 1 2.07848e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0866 | 6.0866 | 6.0866 | 0.0 | 86.82 Neigh | 0.33259 | 0.33259 | 0.33259 | 0.0 | 4.74 Comm | 0.13615 | 0.13615 | 0.13615 | 0.0 | 1.94 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 0.02 Other | | 0.4533 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1418139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418139 -222.09787 -222.09787 80.784274 -100.22259 13.102449 329.47296 -222.09787 0 1418200 -222.10081 -222.10081 2.0217166 23.366865 11.48897 -28.790686 -222.10081 0 1418300 -222.10087 -222.10087 -4.5852513 -5.1309768 -3.9303335 -4.6944434 -222.10087 0 1418400 -222.10088 -222.10088 0.22163429 -0.83525614 0.15288186 1.3472771 -222.10088 0 1418500 -222.10088 -222.10088 0.0064415096 -0.10866076 -0.10180461 0.2297899 -222.10088 0 1418600 -222.10088 -222.10088 -0.017307898 -0.047053176 -0.00032806188 -0.0045424548 -222.10088 0 1418700 -222.10088 -222.10088 -8.594323e-05 -8.5686453e-05 -9.818292e-05 -7.3960317e-05 -222.10088 0 1418800 -222.10088 -222.10088 -2.4217047e-06 -7.8627453e-06 -3.1889924e-07 9.1653029e-07 -222.10088 0 1418900 -222.10088 -222.10088 1.7681023e-08 2.0968832e-08 5.0371939e-08 -1.8297702e-08 -222.10088 0 1418973 -222.10088 -222.10088 1.7817416e-09 -1.0395936e-09 4.4120983e-09 1.9727201e-09 -222.10088 0 Loop time of 8.79841 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.097865884 -222.100880272 -222.100880272 Force two-norm initial, final = 0.780126 1.65152e-11 Force max component initial, final = 0.727149 9.73893e-12 Final line search alpha, max atom move = 1 9.73893e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.483 | 7.483 | 7.483 | 0.0 | 85.05 Neigh | 0.59351 | 0.59351 | 0.59351 | 0.0 | 6.75 Comm | 0.20141 | 0.20141 | 0.20141 | 0.0 | 2.29 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.022038 | 0.022038 | 0.022038 | 0.0 | 0.25 Other | | 0.4981 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1418973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418973 -222.00844 -222.00844 65.513322 -170.27775 12.317192 354.50052 -222.00844 0 1419000 -222.01169 -222.01169 -9.0588983 -0.65951366 -7.4167473 -19.100434 -222.01169 0 1419100 -222.01203 -222.01203 -0.22555181 -1.8341558 0.69087666 0.46662377 -222.01203 0 1419200 -222.01204 -222.01204 -0.2999937 -0.84166659 -0.090453205 0.032138702 -222.01204 0 1419300 -222.01204 -222.01204 0.11981809 0.09923592 0.37863414 -0.11841579 -222.01204 0 1419400 -222.01204 -222.01204 0.022920311 0.011463747 0.024563711 0.032733474 -222.01204 0 1419500 -222.01204 -222.01204 0.015728908 0.013169448 0.010768138 0.023249138 -222.01204 0 1419600 -222.01204 -222.01204 0.0010235447 0.0015676514 0.00066127767 0.0008417051 -222.01204 0 1419655 -222.01204 -222.01204 -1.5813033e-06 -4.738725e-06 1.351243e-05 -1.3517615e-05 -222.01204 0 Loop time of 7.19768 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 = -222.008438784 -222.012043795 -222.012043795 Force two-norm initial, final = 0.889785 9.48056e-08 Force max component initial, final = 0.782553 2.98341e-08 Final line search alpha, max atom move = 1 2.98341e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2293 | 6.2293 | 6.2293 | 0.0 | 86.55 Neigh | 0.44405 | 0.44405 | 0.44405 | 0.0 | 6.17 Comm | 0.14137 | 0.14137 | 0.14137 | 0.0 | 1.96 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.02 Other | | 0.3813 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419655 -221.91616 -221.91616 83.500549 -151.68953 21.411186 380.78 -221.91616 0 1419700 -221.92003 -221.92003 10.104046 6.7894669 8.492899 15.029771 -221.92003 0 1419800 -221.92018 -221.92018 1.7068323 3.0227473 1.0019463 1.0958035 -221.92018 0 1419900 -221.92019 -221.92019 -0.064755531 0.24453334 -0.58785671 0.14905677 -221.92019 0 1420000 -221.92019 -221.92019 0.47228819 0.3909105 0.55485616 0.47109792 -221.92019 0 1420100 -221.92019 -221.92019 0.33390703 0.26456557 0.80742665 -0.070271133 -221.92019 0 1420200 -221.92019 -221.92019 -0.0037646133 -0.019910661 0.010699043 -0.0020822218 -221.92019 0 1420300 -221.92019 -221.92019 -0.020031791 -0.022571487 -0.010883113 -0.026640772 -221.92019 0 1420400 -221.92019 -221.92019 -0.00019230338 0.0016649658 -0.0017608333 -0.00048104264 -221.92019 0 1420441 -221.92019 -221.92019 0.00011353922 5.0567526e-05 0.00017842089 0.00011162924 -221.92019 0 Loop time of 8.17866 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.916164969 -221.920185993 -221.920185993 Force two-norm initial, final = 0.929191 4.79233e-07 Force max component initial, final = 0.840722 3.9399e-07 Final line search alpha, max atom move = 1 3.9399e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0403 | 7.0403 | 7.0403 | 0.0 | 86.08 Neigh | 0.37747 | 0.37747 | 0.37747 | 0.0 | 4.62 Comm | 0.28725 | 0.28725 | 0.28725 | 0.0 | 3.51 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.017828 | 0.017828 | 0.017828 | 0.0 | 0.22 Other | | 0.4556 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420441 -221.82719 -221.82719 95.316516 -136.55622 27.602307 394.90347 -221.82719 0 1420500 -221.8311 -221.8311 -0.11818374 6.2995329 -11.955864 5.3017801 -221.8311 0 1420600 -221.83117 -221.83117 3.6767762 2.9540742 -0.33431493 8.4105695 -221.83117 0 1420700 -221.83118 -221.83118 -0.66020659 0.84500048 -3.6482769 0.82265664 -221.83118 0 1420800 -221.8312 -221.8312 0.79354359 0.67913455 1.0840661 0.61743008 -221.8312 0 1420900 -221.8312 -221.8312 0.0099043 0.002488378 0.010350981 0.016873542 -221.8312 0 1421000 -221.8312 -221.8312 0.047218368 0.0054617043 0.0089270041 0.1272664 -221.8312 0 1421076 -221.8312 -221.8312 0.00033033813 0.0017164259 -0.0036258707 0.0029004591 -221.8312 0 Loop time of 7.07708 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.827187426 -221.831202083 -221.831202083 Force two-norm initial, final = 0.946808 1.11771e-05 Force max component initial, final = 0.872113 8.00891e-06 Final line search alpha, max atom move = 1 8.00891e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5794 | 5.5794 | 5.5794 | 0.0 | 78.84 Neigh | 0.82567 | 0.82567 | 0.82567 | 0.0 | 11.67 Comm | 0.19302 | 0.19302 | 0.19302 | 0.0 | 2.73 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0013127 | 0.0013127 | 0.0013127 | 0.0 | 0.02 Other | | 0.4775 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 202 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 : 1421076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421076 -221.74594 -221.74594 88.475789 -127.32274 26.963795 365.78631 -221.74594 0 1421100 -221.74904 -221.74904 -43.99103 -101.19395 -48.696118 17.916979 -221.74904 0 1421200 -221.74932 -221.74932 0.45689416 0.27437892 0.39319251 0.70311105 -221.74932 0 1421300 -221.74933 -221.74933 -0.047362574 -0.018849612 0.020996304 -0.14423441 -221.74933 0 1421400 -221.74933 -221.74933 0.068210003 0.058793206 0.053970282 0.091866522 -221.74933 0 1421500 -221.74933 -221.74933 0.00018752101 0.00016878925 0.00017608121 0.00021769255 -221.74933 0 1421600 -221.74933 -221.74933 -1.5249536e-08 1.0355012e-07 -8.2695469e-08 -6.6603253e-08 -221.74933 0 1421700 -221.74933 -221.74933 8.9373136e-09 5.3009691e-09 1.5671748e-08 5.8392238e-09 -221.74933 0 1421767 -221.74933 -221.74933 -3.9934094e-09 5.9649656e-09 -2.9199498e-08 1.1254304e-08 -221.74933 0 Loop time of 7.15522 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.745937514 -221.749325263 -221.749325263 Force two-norm initial, final = 0.877638 7.91874e-11 Force max component initial, final = 0.808033 6.4514e-11 Final line search alpha, max atom move = 1 6.4514e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2408 | 6.2408 | 6.2408 | 0.0 | 87.22 Neigh | 0.30078 | 0.30078 | 0.30078 | 0.0 | 4.20 Comm | 0.2055 | 0.2055 | 0.2055 | 0.0 | 2.87 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.0014155 | 0.0014155 | 0.0014155 | 0.0 | 0.02 Other | | 0.4065 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421767 -221.67546 -221.67546 77.547208 -111.38892 24.460001 319.57055 -221.67546 0 1421800 -221.67786 -221.67786 -5.6171089 -15.61382 -2.930579 1.6930727 -221.67786 0 1421900 -221.67801 -221.67801 -1.3498222 8.4174591 -5.3949008 -7.0720248 -221.67801 0 1422000 -221.67802 -221.67802 -0.040735182 0.74989058 -0.77811597 -0.093980156 -221.67802 0 1422100 -221.67802 -221.67802 0.022941054 0.051822147 0.042611331 -0.025610317 -221.67802 0 1422200 -221.67802 -221.67802 0.0017443221 0.00085306269 -0.0010198104 0.005399714 -221.67802 0 1422300 -221.67802 -221.67802 8.5998387e-05 -5.4016332e-05 2.0371636e-05 0.00029163986 -221.67802 0 1422369 -221.67802 -221.67802 3.2290791e-05 0.00012709272 -0.00016975166 0.00013953132 -221.67802 0 Loop time of 6.39328 on 1 procs for 602 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.675462427 -221.678019678 -221.678019678 Force two-norm initial, final = 0.766895 5.64857e-07 Force max component initial, final = 0.706126 3.75146e-07 Final line search alpha, max atom move = 1 3.75146e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2476 | 5.2476 | 5.2476 | 0.0 | 82.08 Neigh | 0.38167 | 0.38167 | 0.38167 | 0.0 | 5.97 Comm | 0.28076 | 0.28076 | 0.28076 | 0.0 | 4.39 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.02 Other | | 0.4819 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 1422369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422369 -221.61794 -221.61794 63.776125 -90.658499 20.675666 261.31121 -221.61794 0 1422400 -221.61952 -221.61952 5.4791394 4.2039665 3.6042842 8.6291676 -221.61952 0 1422500 -221.61963 -221.61963 -2.2550599 -4.5079469 -0.70732044 -1.5499123 -221.61963 0 1422600 -221.61964 -221.61964 -0.097143587 0.076361601 -0.33601595 -0.031776415 -221.61964 0 1422700 -221.61964 -221.61964 -0.15859614 -0.50908345 -0.059630502 0.092925527 -221.61964 0 1422800 -221.61964 -221.61964 0.00070618516 0.00036861865 0.0011613348 0.00058860207 -221.61964 0 1422900 -221.61964 -221.61964 -7.2638743e-07 -3.8595572e-06 1.739333e-06 -5.8938161e-08 -221.61964 0 1423000 -221.61964 -221.61964 -1.5580064e-08 -2.7078081e-08 -1.7579743e-08 -2.0823692e-09 -221.61964 0 1423010 -221.61964 -221.61964 1.3614826e-08 7.1581047e-08 -1.999599e-08 -1.074058e-08 -221.61964 0 Loop time of 6.63513 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 = -221.617939984 -221.619639951 -221.619639951 Force two-norm initial, final = 0.626832 1.69922e-10 Force max component initial, final = 0.577531 1.58252e-10 Final line search alpha, max atom move = 1 1.58252e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7108 | 5.7108 | 5.7108 | 0.0 | 86.07 Neigh | 0.29465 | 0.29465 | 0.29465 | 0.0 | 4.44 Comm | 0.1057 | 0.1057 | 0.1057 | 0.0 | 1.59 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.017529 | 0.017529 | 0.017529 | 0.0 | 0.26 Other | | 0.5062 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423010 -221.57476 -221.57476 48.162727 -66.741506 16.085115 195.14457 -221.57476 0 1423100 -221.5757 -221.5757 1.3422045 0.72929128 1.5293058 1.7680163 -221.5757 0 1423200 -221.5757 -221.5757 -0.52912454 0.49169538 -0.44151438 -1.6375546 -221.5757 0 1423300 -221.5757 -221.5757 0.035633457 0.035866481 0.11317622 -0.042142327 -221.5757 0 1423400 -221.5757 -221.5757 0.0041063587 0.035354304 0.017900935 -0.040936163 -221.5757 0 1423500 -221.5757 -221.5757 -0.039695337 -0.044601094 -0.064393028 -0.010091889 -221.5757 0 1423600 -221.5757 -221.5757 -6.0421101e-05 -4.2073766e-05 0.00056199081 -0.00070118034 -221.5757 0 1423700 -221.5757 -221.5757 6.1928718e-06 6.916477e-06 3.4963251e-06 8.1658132e-06 -221.5757 0 1423800 -221.5757 -221.5757 -4.7329717e-10 -1.3203007e-09 -1.3036622e-09 1.2040714e-09 -221.5757 0 1423805 -221.5757 -221.5757 1.4126216e-08 1.6212022e-08 8.1480494e-09 1.8018576e-08 -221.5757 0 Loop time of 8.13717 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.574756283 -221.575704391 -221.575704391 Force two-norm initial, final = 0.467517 5.69502e-11 Force max component initial, final = 0.431379 3.98298e-11 Final line search alpha, max atom move = 1 3.98298e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0822 | 7.0822 | 7.0822 | 0.0 | 87.04 Neigh | 0.21986 | 0.21986 | 0.21986 | 0.0 | 2.70 Comm | 0.1764 | 0.1764 | 0.1764 | 0.0 | 2.17 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0016701 | 0.0016701 | 0.0016701 | 0.0 | 0.02 Other | | 0.6568 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1423805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423805 -221.54729 -221.54729 30.754633 -50.627251 3.1876762 139.70347 -221.54729 0 1423900 -221.54771 -221.54771 11.318039 12.035559 4.7241777 17.19438 -221.54771 0 1424000 -221.54771 -221.54771 0.044129287 0.14315349 -0.20279844 0.19203281 -221.54771 0 1424100 -221.54771 -221.54771 -0.47790028 -0.46023606 -0.71144498 -0.26201982 -221.54771 0 1424200 -221.54771 -221.54771 0.13258976 0.096742379 0.06584021 0.2351867 -221.54771 0 1424300 -221.54771 -221.54771 -0.044811958 -0.024065511 -0.077793817 -0.032576547 -221.54771 0 1424347 -221.54771 -221.54771 -0.0072148538 -0.0093633672 -0.0029335656 -0.0093476286 -221.54771 0 Loop time of 5.54818 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.547294566 -221.547714215 -221.547714215 Force two-norm initial, final = 0.334268 3.25667e-05 Force max component initial, final = 0.30887 2.07047e-05 Final line search alpha, max atom move = 1 2.07047e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7944 | 4.7944 | 4.7944 | 0.0 | 86.41 Neigh | 0.2285 | 0.2285 | 0.2285 | 0.0 | 4.12 Comm | 0.11233 | 0.11233 | 0.11233 | 0.0 | 2.02 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.021378 | 0.021378 | 0.021378 | 0.0 | 0.39 Other | | 0.3914 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424347 -221.53695 -221.53695 25.364721 -2.1833781 7.8068782 70.470664 -221.53695 0 1424400 -221.53707 -221.53707 -0.98120995 -0.39047329 -1.3982627 -1.1548938 -221.53707 0 1424500 -221.53707 -221.53707 -0.57720741 -0.62755987 -0.67574995 -0.42831241 -221.53707 0 1424600 -221.53708 -221.53708 0.1438083 0.077819104 0.20289463 0.15071115 -221.53708 0 1424700 -221.53708 -221.53708 0.03946032 -0.37465134 0.12677645 0.36625584 -221.53708 0 1424800 -221.53708 -221.53708 -0.050001192 -0.033040831 -0.057007197 -0.059955547 -221.53708 0 1424900 -221.53708 -221.53708 -0.048205644 -0.098543151 -0.011206743 -0.034867037 -221.53708 0 1425000 -221.53708 -221.53708 -0.019762796 -0.015943706 -0.024480425 -0.018864257 -221.53708 0 1425100 -221.53708 -221.53708 0.0011018639 0.0056432672 -0.0031294223 0.00079174681 -221.53708 0 1425200 -221.53708 -221.53708 2.564974e-05 4.3144367e-05 5.1394602e-05 -1.7589749e-05 -221.53708 0 1425221 -221.53708 -221.53708 -1.7925822e-07 -2.8352336e-07 -7.5860127e-07 5.0434997e-07 -221.53708 0 Loop time of 8.70536 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 = -221.53695261 -221.537075237 -221.537075237 Force two-norm initial, final = 0.159732 2.59597e-09 Force max component initial, final = 0.155819 1.67746e-09 Final line search alpha, max atom move = 1 1.67746e-09 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7334 | 7.7334 | 7.7334 | 0.0 | 88.83 Neigh | 0.13708 | 0.13708 | 0.13708 | 0.0 | 1.57 Comm | 0.17282 | 0.17282 | 0.17282 | 0.0 | 1.99 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 0.02 Other | | 0.66 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1425221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425221 -221.54304 -221.54304 -6.3998563 8.9038497 -1.7785636 -26.324855 -221.54304 0 1425300 -221.54307 -221.54307 -0.049464895 1.003169 -0.66229317 -0.48927055 -221.54307 0 1425400 -221.54307 -221.54307 -0.011508084 0.051880186 0.022649803 -0.10905424 -221.54307 0 1425500 -221.54307 -221.54307 -0.010034784 -0.007900776 -0.011225021 -0.010978556 -221.54307 0 1425600 -221.54307 -221.54307 9.6673918e-05 5.2797169e-05 4.280722e-05 0.00019441736 -221.54307 0 1425700 -221.54307 -221.54307 -5.6018576e-08 9.5471486e-08 3.8234771e-08 -3.0176198e-07 -221.54307 0 1425800 -221.54307 -221.54307 2.4433709e-09 3.8625135e-09 -5.6236302e-09 9.0912295e-09 -221.54307 0 1425900 -221.54307 -221.54307 2.0560945e-09 2.8127254e-09 1.2389455e-09 2.1166125e-09 -221.54307 0 1425917 -221.54307 -221.54307 1.5677394e-09 -2.5938504e-11 5.2009432e-10 4.2090623e-09 -221.54307 0 Loop time of 6.89583 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.543039853 -221.543067124 -221.543067124 Force two-norm initial, final = 0.0636594 1.09791e-11 Force max component initial, final = 0.0582116 9.30745e-12 Final line search alpha, max atom move = 1 9.30745e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1441 | 6.1441 | 6.1441 | 0.0 | 89.10 Neigh | 0.048281 | 0.048281 | 0.048281 | 0.0 | 0.70 Comm | 0.16484 | 0.16484 | 0.16484 | 0.0 | 2.39 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0013621 | 0.0013621 | 0.0013621 | 0.0 | 0.02 Other | | 0.537 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425917 -221.56508 -221.56508 -9.9581071 57.769849 3.7273276 -91.371498 -221.56508 0 1426000 -221.5653 -221.5653 1.3172297 2.0302088 1.6925751 0.22890514 -221.5653 0 1426100 -221.5653 -221.5653 0.066092429 0.70708287 -0.36621207 -0.14259352 -221.5653 0 1426200 -221.5653 -221.5653 0.0028960577 0.0087410848 0.0019324336 -0.0019853454 -221.5653 0 1426300 -221.5653 -221.5653 0.00053529011 -0.0045366707 0.0059096469 0.00023289418 -221.5653 0 1426400 -221.5653 -221.5653 7.4939929e-06 8.2341497e-06 7.023067e-06 7.224762e-06 -221.5653 0 1426500 -221.5653 -221.5653 2.501493e-09 2.1647595e-08 -8.1941137e-10 -1.3323704e-08 -221.5653 0 1426505 -221.5653 -221.5653 -2.7294824e-08 -3.9662577e-08 -1.3088718e-10 -4.2091008e-08 -221.5653 0 Loop time of 5.93842 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 = -221.565078478 -221.565304394 -221.565304394 Force two-norm initial, final = 0.243595 1.28335e-10 Force max component initial, final = 0.202044 9.30778e-11 Final line search alpha, max atom move = 1 9.30778e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2774 | 5.2774 | 5.2774 | 0.0 | 88.87 Neigh | 0.08279 | 0.08279 | 0.08279 | 0.0 | 1.39 Comm | 0.15838 | 0.15838 | 0.15838 | 0.0 | 2.67 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.02 Other | | 0.4184 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426505 -221.60278 -221.60278 -26.554096 75.682668 -12.445893 -142.89906 -221.60278 0 1426600 -221.60348 -221.60348 -4.9183953 -8.5705962 -1.9166611 -4.2679287 -221.60348 0 1426700 -221.60349 -221.60349 -0.083939594 -0.026696409 0.1254205 -0.35054287 -221.60349 0 1426800 -221.60349 -221.60349 -0.31253736 -0.69602022 0.31324536 -0.55483722 -221.60349 0 1426900 -221.60349 -221.60349 0.0066480503 0.010591596 0.0017801038 0.0075724509 -221.60349 0 1427000 -221.60349 -221.60349 0.0013939218 -0.00049179649 0.00041315907 0.004260403 -221.60349 0 1427100 -221.60349 -221.60349 6.7118124e-05 8.3636636e-05 7.6622e-05 4.1095737e-05 -221.60349 0 1427200 -221.60349 -221.60349 1.3750484e-06 5.3328894e-06 -1.9056046e-06 6.9786057e-07 -221.60349 0 1427293 -221.60349 -221.60349 1.415527e-09 1.3687327e-09 1.2398311e-09 1.6380173e-09 -221.60349 0 Loop time of 8.09998 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.602779666 -221.603491701 -221.603491701 Force two-norm initial, final = 0.367318 3.22635e-11 Force max component initial, final = 0.315969 5.5009e-12 Final line search alpha, max atom move = 1 5.5009e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2479 | 7.2479 | 7.2479 | 0.0 | 89.48 Neigh | 0.36852 | 0.36852 | 0.36852 | 0.0 | 4.55 Comm | 0.12788 | 0.12788 | 0.12788 | 0.0 | 1.58 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0016396 | 0.0016396 | 0.0016396 | 0.0 | 0.02 Other | | 0.3537 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1427293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427293 -221.65596 -221.65596 -56.292516 89.497975 -28.365267 -230.01025 -221.65596 0 1427300 -221.65692 -221.65692 10.665654 10.003503 11.901862 10.091597 -221.65692 0 1427400 -221.65736 -221.65736 0.29156617 -1.1508043 0.27571709 1.7497857 -221.65736 0 1427500 -221.65736 -221.65736 -0.20673859 0.12791019 0.74202357 -1.4901495 -221.65736 0 1427600 -221.65736 -221.65736 0.37634398 0.41853337 0.73059822 -0.020099657 -221.65736 0 1427700 -221.65737 -221.65737 -0.06147644 -0.0063420837 -0.21464642 0.036559185 -221.65737 0 1427800 -221.65737 -221.65737 -0.0068056739 0.042904693 -0.046527712 -0.016794003 -221.65737 0 1427900 -221.65737 -221.65737 -0.00014205077 -0.00061254344 -6.6866157e-05 0.00025325729 -221.65737 0 1428000 -221.65737 -221.65737 0.00032230439 0.00028714075 0.00029047216 0.00038930025 -221.65737 0 1428098 -221.65737 -221.65737 -9.9599156e-10 -4.3045814e-10 -2.9251467e-09 3.6763015e-10 -221.65737 0 Loop time of 8.15234 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.65596296 -221.657365237 -221.657365237 Force two-norm initial, final = 0.560995 1.24574e-11 Force max component initial, final = 0.508516 6.46632e-12 Final line search alpha, max atom move = 1 6.46632e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2053 | 7.2053 | 7.2053 | 0.0 | 88.38 Neigh | 0.18956 | 0.18956 | 0.18956 | 0.0 | 2.33 Comm | 0.13109 | 0.13109 | 0.13109 | 0.0 | 1.61 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0016165 | 0.0016165 | 0.0016165 | 0.0 | 0.02 Other | | 0.6245 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428098 -221.72359 -221.72359 -70.759984 108.06797 -32.67261 -287.67531 -221.72359 0 1428100 -221.72375 -221.72375 -32.644536 -47.370969 -42.186566 -8.376072 -221.72375 0 1428200 -221.72578 -221.72578 -7.946124 -6.2221159 -6.2612409 -11.355015 -221.72578 0 1428300 -221.7258 -221.7258 0.13259736 1.3111802 0.33368378 -1.2470719 -221.7258 0 1428400 -221.7258 -221.7258 -0.48489734 -0.14597424 -0.75234127 -0.5563765 -221.7258 0 1428500 -221.7258 -221.7258 0.0011669115 -0.29190148 0.044860786 0.25054143 -221.7258 0 1428600 -221.7258 -221.7258 -0.068989585 -0.17070448 0.043263099 -0.079527376 -221.7258 0 1428683 -221.7258 -221.7258 0.015649872 0.016820733 0.011759457 0.018369427 -221.7258 0 Loop time of 6.10038 on 1 procs for 585 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.723585469 -221.725796837 -221.725796837 Force two-norm initial, final = 0.697832 7.02252e-05 Force max component initial, final = 0.635888 4.06072e-05 Final line search alpha, max atom move = 1 4.06072e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1415 | 5.1415 | 5.1415 | 0.0 | 84.28 Neigh | 0.31383 | 0.31383 | 0.31383 | 0.0 | 5.14 Comm | 0.16117 | 0.16117 | 0.16117 | 0.0 | 2.64 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.02 Other | | 0.4825 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1428683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428683 -221.80294 -221.80294 -81.723574 112.49766 -24.841985 -332.8264 -221.80294 0 1428700 -221.80555 -221.80555 3.6777817 -60.495959 10.722789 60.806515 -221.80555 0 1428800 -221.80595 -221.80595 -0.048825239 1.940948 0.73670035 -2.8241241 -221.80595 0 1428900 -221.80595 -221.80595 0.66320185 0.54173998 0.7415752 0.70629037 -221.80595 0 1429000 -221.80595 -221.80595 -0.053689306 -0.062150564 -0.18228446 0.08336711 -221.80595 0 1429100 -221.80596 -221.80596 -0.18451495 -0.43716397 0.16653725 -0.28291814 -221.80596 0 1429200 -221.80596 -221.80596 -0.042700694 -0.0044815449 -0.15025666 0.026636121 -221.80596 0 1429243 -221.80596 -221.80596 0.0072893856 -6.9130122e-05 0.019354203 0.0025830835 -221.80596 0 Loop time of 5.93 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.802943087 -221.805955197 -221.805955197 Force two-norm initial, final = 0.795864 6.17725e-05 Force max component initial, final = 0.735524 4.27639e-05 Final line search alpha, max atom move = 1 4.27639e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8681 | 4.8681 | 4.8681 | 0.0 | 82.09 Neigh | 0.43834 | 0.43834 | 0.43834 | 0.0 | 7.39 Comm | 0.18133 | 0.18133 | 0.18133 | 0.0 | 3.06 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.02 Other | | 0.4408 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429243 -221.89054 -221.89054 -88.605966 122.44428 -25.787197 -362.47498 -221.89054 0 1429300 -221.89409 -221.89409 2.194815 4.7020302 2.223756 -0.34134113 -221.89409 0 1429400 -221.8942 -221.8942 -0.21401203 -0.28389267 -0.45870331 0.10055988 -221.8942 0 1429500 -221.8942 -221.8942 -0.11911322 -0.085350267 -0.29176945 0.019780051 -221.8942 0 1429600 -221.8942 -221.8942 -0.5671175 -0.57226524 -1.0711178 -0.057969426 -221.8942 0 1429700 -221.8942 -221.8942 -0.00052410358 -7.8399378e-05 0.002499896 -0.0039938074 -221.8942 0 1429800 -221.8942 -221.8942 -8.0428806e-05 -0.00010751492 -0.00012188331 -1.1888188e-05 -221.8942 0 1429900 -221.8942 -221.8942 3.5853184e-05 3.0119914e-05 4.8679526e-05 2.8760113e-05 -221.8942 0 1430000 -221.8942 -221.8942 1.0508188e-07 -2.905933e-07 -3.436057e-07 9.4944464e-07 -221.8942 0 1430100 -221.8942 -221.8942 -8.3455817e-10 -1.8442399e-10 -1.9204432e-09 -3.9880731e-10 -221.8942 0 1430153 -221.8942 -221.8942 -6.6053436e-10 -2.4230814e-09 1.3986722e-09 -9.5719385e-10 -221.8942 0 Loop time of 9.2888 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.890539702 -221.894202666 -221.894202666 Force two-norm initial, final = 0.866711 9.11251e-12 Force max component initial, final = 0.800838 5.3509e-12 Final line search alpha, max atom move = 1 5.3509e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.064 | 8.064 | 8.064 | 0.0 | 86.81 Neigh | 0.39279 | 0.39279 | 0.39279 | 0.0 | 4.23 Comm | 0.15287 | 0.15287 | 0.15287 | 0.0 | 1.65 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0018482 | 0.0018482 | 0.0018482 | 0.0 | 0.02 Other | | 0.6769 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430153 -221.98217 -221.98217 -91.038349 125.37201 -24.721407 -373.76565 -221.98217 0 1430200 -221.98594 -221.98594 8.6803636 21.683583 5.0901803 -0.73267271 -221.98594 0 1430300 -221.98615 -221.98615 -0.73336824 -0.015483859 -2.0472297 -0.13739115 -221.98615 0 1430400 -221.98616 -221.98616 -0.37265576 -0.75073429 -0.17253821 -0.19469478 -221.98616 0 1430500 -221.98616 -221.98616 0.55613773 0.15294439 0.27004063 1.2454282 -221.98616 0 1430600 -221.98616 -221.98616 -0.03088431 -0.040586161 -0.03485921 -0.017207559 -221.98616 0 1430700 -221.98616 -221.98616 -0.00050770654 -0.00066699923 0.0002305649 -0.0010866853 -221.98616 0 1430800 -221.98616 -221.98616 -2.4804648e-05 -7.2656144e-05 -4.7521394e-05 4.5763594e-05 -221.98616 0 1430900 -221.98616 -221.98616 9.6034974e-08 2.6502636e-07 -5.0043456e-06 5.0274242e-06 -221.98616 0 1430977 -221.98616 -221.98616 -3.2072989e-09 -3.2709115e-09 -8.406543e-09 2.0555579e-09 -221.98616 0 Loop time of 8.65067 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.982168081 -221.986163147 -221.986163147 Force two-norm initial, final = 0.893049 2.50958e-11 Force max component initial, final = 0.825555 1.85646e-11 Final line search alpha, max atom move = 1 1.85646e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2081 | 7.2081 | 7.2081 | 0.0 | 83.32 Neigh | 0.55721 | 0.55721 | 0.55721 | 0.0 | 6.44 Comm | 0.23366 | 0.23366 | 0.23366 | 0.0 | 2.70 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0016565 | 0.0016565 | 0.0016565 | 0.0 | 0.02 Other | | 0.6497 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 146 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 : 1430977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430977 -222.07252 -222.07252 -74.596139 149.75508 -16.694382 -356.84912 -222.07252 0 1431000 -222.07591 -222.07591 15.167787 62.829452 -40.534788 23.208697 -222.07591 0 1431100 -222.07626 -222.07626 -7.2851983 2.8690774 -5.2702103 -19.454462 -222.07626 0 1431200 -222.07628 -222.07628 -0.1997301 0.068003116 -1.8513809 1.1841875 -222.07628 0 1431300 -222.07629 -222.07629 -0.030660602 0.20210545 -0.82524159 0.53115433 -222.07629 0 1431400 -222.07629 -222.07629 0.043239826 -0.058206884 0.18385878 0.0040675837 -222.07629 0 1431500 -222.07629 -222.07629 0.11701179 0.13722216 0.16125265 0.052560573 -222.07629 0 1431600 -222.07629 -222.07629 0.012939098 -0.067625428 -0.022556587 0.12899931 -222.07629 0 1431700 -222.07629 -222.07629 0.00077315891 0.0048013366 0.0093942339 -0.011876094 -222.07629 0 1431800 -222.07629 -222.07629 3.693967e-05 3.6102594e-05 5.1565796e-05 2.3150621e-05 -222.07629 0 1431900 -222.07629 -222.07629 9.6155114e-08 8.5558234e-07 6.9173471e-07 -1.2588517e-06 -222.07629 0 1432000 -222.07629 -222.07629 1.1287924e-08 1.3607251e-08 8.3766434e-09 1.1879877e-08 -222.07629 0 1432060 -222.07629 -222.07629 -3.0284631e-08 -5.211897e-08 -3.39722e-08 -4.7627213e-09 -222.07629 0 Loop time of 11.0664 on 1 procs for 1083 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.072522 -222.076285723 -222.076285723 Force two-norm initial, final = 0.874945 1.39625e-10 Force max component initial, final = 0.787972 1.15028e-10 Final line search alpha, max atom move = 1 1.15028e-10 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7147 | 9.7147 | 9.7147 | 0.0 | 87.79 Neigh | 0.36821 | 0.36821 | 0.36821 | 0.0 | 3.33 Comm | 0.21362 | 0.21362 | 0.21362 | 0.0 | 1.93 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0022128 | 0.0022128 | 0.0022128 | 0.0 | 0.02 Other | | 0.7673 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432060 -222.15473 -222.15473 -72.529076 116.60389 -12.492805 -321.69831 -222.15473 0 1432100 -222.15758 -222.15758 8.7244178 -6.4138708 16.947639 15.639485 -222.15758 0 1432200 -222.15779 -222.15779 0.70875413 13.119168 -12.874178 1.8812723 -222.15779 0 1432300 -222.15784 -222.15784 -1.2092405 -2.5263121 -0.13631847 -0.96509091 -222.15784 0 1432400 -222.15784 -222.15784 -0.012759851 -0.089631178 0.063744098 -0.012392472 -222.15784 0 1432500 -222.15784 -222.15784 0.022054817 0.024089465 0.021336402 0.020738585 -222.15784 0 1432600 -222.15784 -222.15784 0.00010024961 -0.0022056524 0.00054848067 0.0019579206 -222.15784 0 1432700 -222.15784 -222.15784 2.9816419e-05 2.5664511e-05 3.8753973e-05 2.5030774e-05 -222.15784 0 1432800 -222.15784 -222.15784 -4.3406465e-07 1.0499808e-06 1.3354004e-06 -3.6875751e-06 -222.15784 0 1432887 -222.15784 -222.15784 -5.1406549e-09 -5.3383583e-09 -2.4654075e-08 1.4570469e-08 -222.15784 0 Loop time of 8.89482 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.15472609 -222.157839506 -222.157839506 Force two-norm initial, final = 0.77438 6.64237e-11 Force max component initial, final = 0.71018 5.44193e-11 Final line search alpha, max atom move = 1 5.44193e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4375 | 7.4375 | 7.4375 | 0.0 | 83.62 Neigh | 0.69637 | 0.69637 | 0.69637 | 0.0 | 7.83 Comm | 0.19592 | 0.19592 | 0.19592 | 0.0 | 2.20 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.021982 | 0.021982 | 0.021982 | 0.0 | 0.25 Other | | 0.5428 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1432887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432887 -222.22028 -222.22028 -76.125588 55.328625 -5.1015711 -278.60382 -222.22028 0 1432900 -222.22196 -222.22196 -19.166578 44.041546 -33.060478 -68.4808 -222.22196 0 1433000 -222.22244 -222.22244 3.1908083 5.8209544 -4.3621708 8.1136412 -222.22244 0 1433100 -222.22248 -222.22248 1.3888685 1.4482361 2.2143423 0.50402701 -222.22248 0 1433200 -222.22248 -222.22248 -0.50647439 -1.0316665 -0.64507306 0.15731643 -222.22248 0 1433300 -222.22248 -222.22248 0.10366807 0.62795601 -0.10540622 -0.21154559 -222.22248 0 1433400 -222.22248 -222.22248 0.010719368 0.0033504236 0.017427935 0.011379744 -222.22248 0 1433500 -222.22248 -222.22248 -0.0029668477 0.0074199481 -0.024509488 0.008188997 -222.22248 0 1433600 -222.22248 -222.22248 -1.2052834e-05 -3.9237811e-05 2.2993013e-06 7.8000756e-07 -222.22248 0 1433700 -222.22248 -222.22248 -8.6910085e-08 -1.1134617e-07 -6.9811744e-08 -7.9572338e-08 -222.22248 0 1433781 -222.22248 -222.22248 -8.3431407e-10 -4.8859496e-09 3.3177717e-09 -9.3476435e-10 -222.22248 0 Loop time of 9.30819 on 1 procs for 894 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.220282121 -222.222483403 -222.222483403 Force two-norm initial, final = 0.642348 2.18473e-11 Force max component initial, final = 0.614915 1.078e-11 Final line search alpha, max atom move = 1 1.078e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1714 | 8.1714 | 8.1714 | 0.0 | 87.79 Neigh | 0.4139 | 0.4139 | 0.4139 | 0.0 | 4.45 Comm | 0.18704 | 0.18704 | 0.18704 | 0.0 | 2.01 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0018425 | 0.0018425 | 0.0018425 | 0.0 | 0.02 Other | | 0.5337 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433781 -222.26274 -222.26274 -53.540446 19.20701 8.0692041 -187.89755 -222.26274 0 1433800 -222.26354 -222.26354 -0.19542487 -21.176641 -0.56273483 21.153101 -222.26354 0 1433900 -222.26372 -222.26372 -6.5458139 -16.178792 -6.1255482 2.6668983 -222.26372 0 1434000 -222.26375 -222.26375 0.40287427 -0.58560594 2.2654862 -0.47125746 -222.26375 0 1434100 -222.26375 -222.26375 0.88089205 1.6037563 -0.69601401 1.7349339 -222.26375 0 1434200 -222.26376 -222.26376 -0.034374891 0.039162623 -0.085594143 -0.056693154 -222.26376 0 1434300 -222.26376 -222.26376 0.11371987 0.038727479 0.12240995 0.18002217 -222.26376 0 1434400 -222.26376 -222.26376 0.066439506 0.28592495 -0.024317674 -0.062288757 -222.26376 0 1434500 -222.26376 -222.26376 -0.051103282 -0.055192789 -0.063328765 -0.034788291 -222.26376 0 1434600 -222.26376 -222.26376 -0.0082554116 -0.0079697436 -0.0027199567 -0.014076534 -222.26376 0 1434700 -222.26376 -222.26376 -0.0010730935 -0.0012338617 -0.001919235 -6.6183699e-05 -222.26376 0 1434800 -222.26376 -222.26376 -0.00065980181 0.00027496903 -6.022759e-05 -0.0021941469 -222.26376 0 1434900 -222.26376 -222.26376 1.5217154e-05 7.4014844e-06 2.2880748e-05 1.536923e-05 -222.26376 0 1435000 -222.26376 -222.26376 -3.6766289e-09 -5.0606371e-09 -3.2070113e-09 -2.7622382e-09 -222.26376 0 1435024 -222.26376 -222.26376 -3.3677622e-08 -3.2199475e-08 -5.3431012e-08 -1.5402379e-08 -222.26376 0 Loop time of 12.9298 on 1 procs for 1243 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.262743868 -222.263756761 -222.263756761 Force two-norm initial, final = 0.427539 1.42152e-10 Force max component initial, final = 0.414629 1.17889e-10 Final line search alpha, max atom move = 1 1.17889e-10 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.129 | 11.129 | 11.129 | 0.0 | 86.08 Neigh | 0.61825 | 0.61825 | 0.61825 | 0.0 | 4.78 Comm | 0.37346 | 0.37346 | 0.37346 | 0.0 | 2.89 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.018746 | 0.018746 | 0.018746 | 0.0 | 0.14 Other | | 0.7896 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 174 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 : 1435024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435024 -222.27795 -222.27795 -21.061401 -13.516633 11.296075 -60.963644 -222.27795 0 1435100 -222.27807 -222.27807 0.79778211 1.0193809 -4.1590513 5.5330167 -222.27807 0 1435200 -222.27808 -222.27808 -0.12287785 -2.1656911 -0.89330398 2.6903615 -222.27808 0 1435300 -222.27808 -222.27808 -0.030146932 -0.60778523 0.081019222 0.43632521 -222.27808 0 1435400 -222.27808 -222.27808 0.52257765 0.57974174 0.26753017 0.72046104 -222.27808 0 1435500 -222.27808 -222.27808 0.011494959 -0.015199721 0.044510052 0.0051745452 -222.27808 0 1435600 -222.27808 -222.27808 -0.031080561 -0.015725298 -0.04446206 -0.033054326 -222.27808 0 1435700 -222.27808 -222.27808 0.035134932 0.047793192 0.024713208 0.032898398 -222.27808 0 1435800 -222.27808 -222.27808 -0.0026654418 -0.0070211612 -0.00012067894 -0.00085448538 -222.27808 0 1435900 -222.27808 -222.27808 -1.0280522e-06 4.8968751e-07 -1.1696232e-06 -2.404221e-06 -222.27808 0 1436000 -222.27808 -222.27808 -1.4099338e-06 4.0496964e-07 -3.4674202e-06 -1.167351e-06 -222.27808 0 1436085 -222.27808 -222.27808 -2.0344239e-10 -4.5968635e-10 -6.685948e-10 5.17954e-10 -222.27808 0 Loop time of 10.6777 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.277945301 -222.278084763 -222.278084763 Force two-norm initial, final = 0.144657 5.85964e-12 Force max component initial, final = 0.134508 1.47506e-12 Final line search alpha, max atom move = 1 1.47506e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5224 | 9.5224 | 9.5224 | 0.0 | 89.18 Neigh | 0.2073 | 0.2073 | 0.2073 | 0.0 | 1.94 Comm | 0.25159 | 0.25159 | 0.25159 | 0.0 | 2.36 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.0021501 | 0.0021501 | 0.0021501 | 0.0 | 0.02 Other | | 0.6939 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 64 Dangerous builds = 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 : 1436085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436085 -222.26393 -222.26393 13.540379 -53.77642 35.589922 58.807635 -222.26393 0 1436100 -222.26405 -222.26405 2.0321441 0.80728473 3.3253782 1.9637692 -222.26405 0 1436200 -222.26408 -222.26408 -0.180692 0.18644076 0.44656472 -1.1750815 -222.26408 0 1436300 -222.26408 -222.26408 -0.16356579 0.45613705 -0.52211795 -0.42471645 -222.26408 0 1436400 -222.26408 -222.26408 0.37145149 0.72678141 -0.013484973 0.40105805 -222.26408 0 1436500 -222.26408 -222.26408 -0.10294401 -0.66365671 -0.61555827 0.97038295 -222.26408 0 1436600 -222.26408 -222.26408 -0.0029278035 -0.0084714283 0.0062651537 -0.0065771357 -222.26408 0 1436700 -222.26408 -222.26408 -0.0019613868 -0.0026200419 -0.0023546979 -0.00090942066 -222.26408 0 1436800 -222.26408 -222.26408 -5.6901129e-06 -1.319784e-05 2.4370098e-06 -6.309509e-06 -222.26408 0 1436900 -222.26408 -222.26408 5.632597e-09 4.3278735e-09 8.3757165e-09 4.1942011e-09 -222.26408 0 1436995 -222.26408 -222.26408 -2.3254756e-09 -3.5367223e-09 -4.2667194e-09 8.2701491e-10 -222.26408 0 Loop time of 9.1105 on 1 procs for 910 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.263926439 -222.264077078 -222.264077078 Force two-norm initial, final = 0.196006 1.45777e-11 Force max component initial, final = 0.129744 9.4131e-12 Final line search alpha, max atom move = 1 9.4131e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9181 | 7.9181 | 7.9181 | 0.0 | 86.91 Neigh | 0.15819 | 0.15819 | 0.15819 | 0.0 | 1.74 Comm | 0.093626 | 0.093626 | 0.093626 | 0.0 | 1.03 Output | 0.020627 | 0.020627 | 0.020627 | 0.0 | 0.23 Modify | 0.0018351 | 0.0018351 | 0.0018351 | 0.0 | 0.02 Other | | 0.9181 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436995 -222.22295 -222.22295 47.138095 -93.676993 65.551449 169.53983 -222.22295 0 1437000 -222.22352 -222.22352 -35.951381 -64.127109 -48.617715 4.8906797 -222.22352 0 1437100 -222.22381 -222.22381 2.8803336 0.20271642 2.1935118 6.2447726 -222.22381 0 1437200 -222.22381 -222.22381 -0.62267676 -0.7138901 -1.6711526 0.51701246 -222.22381 0 1437300 -222.22381 -222.22381 -0.91709763 -1.8084303 0.51146843 -1.454331 -222.22381 0 1437400 -222.22382 -222.22382 -0.0037486817 0.021776428 0.0034393091 -0.036461783 -222.22382 0 1437500 -222.22382 -222.22382 0.006733117 0.0071175966 0.016551596 -0.0034698414 -222.22382 0 1437600 -222.22382 -222.22382 -0.00019935301 -0.00072887822 4.404298e-05 8.6776217e-05 -222.22382 0 1437700 -222.22382 -222.22382 -1.3001605e-05 -0.0013603709 0.0013072235 1.4142547e-05 -222.22382 0 1437800 -222.22382 -222.22382 1.1943466e-08 2.5500488e-07 5.5929114e-08 -2.751036e-07 -222.22382 0 1437900 -222.22382 -222.22382 -2.0310483e-09 -5.4029625e-09 -4.0455493e-09 3.3553668e-09 -222.22382 0 1438000 -222.22382 -222.22382 1.6007116e-10 4.0784737e-10 -3.2636869e-09 3.336053e-09 -222.22382 0 1438043 -222.22382 -222.22382 7.0295576e-10 1.5051429e-09 9.3088036e-10 -3.2715601e-10 -222.22382 0 Loop time of 10.6779 on 1 procs for 1048 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.22294656 -222.223815249 -222.223815249 Force two-norm initial, final = 0.460135 4.86948e-12 Force max component initial, final = 0.37406 3.3219e-12 Final line search alpha, max atom move = 1 3.3219e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2701 | 9.2701 | 9.2701 | 0.0 | 86.82 Neigh | 0.4057 | 0.4057 | 0.4057 | 0.0 | 3.80 Comm | 0.32138 | 0.32138 | 0.32138 | 0.0 | 3.01 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.0021393 | 0.0021393 | 0.0021393 | 0.0 | 0.02 Other | | 0.6782 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1438043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438043 -222.16264 -222.16264 46.330288 -164.58626 58.102634 245.47449 -222.16264 0 1438100 -222.16437 -222.16437 -1.3077212 1.6769881 -19.894444 14.294293 -222.16437 0 1438200 -222.16443 -222.16443 0.0074685989 -0.21167991 0.31751395 -0.083428237 -222.16443 0 1438300 -222.16443 -222.16443 0.35139771 0.083174653 0.60854003 0.36247845 -222.16443 0 1438400 -222.16443 -222.16443 0.43507343 1.1869129 0.54896735 -0.43065994 -222.16443 0 1438500 -222.16443 -222.16443 0.036058814 0.088460849 0.028473962 -0.0087583683 -222.16443 0 1438600 -222.16443 -222.16443 0.00037515882 0.0022890737 0.0019522879 -0.0031158852 -222.16443 0 1438700 -222.16443 -222.16443 -0.00013733823 -0.00010859817 0.00038919616 -0.00069261268 -222.16443 0 1438744 -222.16443 -222.16443 2.6481828e-05 2.0221275e-05 4.2545886e-05 1.6678324e-05 -222.16443 0 Loop time of 7.1999 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.162643212 -222.164430213 -222.164430213 Force two-norm initial, final = 0.677319 1.13856e-07 Force max component initial, final = 0.541662 9.3883e-08 Final line search alpha, max atom move = 1 9.3883e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2534 | 6.2534 | 6.2534 | 0.0 | 86.85 Neigh | 0.21329 | 0.21329 | 0.21329 | 0.0 | 2.96 Comm | 0.19364 | 0.19364 | 0.19364 | 0.0 | 2.69 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.021698 | 0.021698 | 0.021698 | 0.0 | 0.30 Other | | 0.5176 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 79 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438744 -222.0907 -222.0907 59.187915 -161.2504 54.20342 284.61072 -222.0907 0 1438800 -222.09309 -222.09309 -1.1047522 -3.4772877 -1.7160078 1.8790389 -222.09309 0 1438900 -222.09317 -222.09317 1.4029118 0.88193698 -0.36592384 3.6927223 -222.09317 0 1439000 -222.09317 -222.09317 0.068098876 0.33397492 0.45503595 -0.58471423 -222.09317 0 1439100 -222.09317 -222.09317 -0.28357703 1.3645828 1.9738206 -4.1891345 -222.09317 0 1439200 -222.09317 -222.09317 -0.039205819 -0.035546544 -0.042711155 -0.039359758 -222.09317 0 1439300 -222.09317 -222.09317 -0.0026773648 -0.0052058561 -0.0038339711 0.0010077329 -222.09317 0 1439309 -222.09317 -222.09317 -0.0054958676 -0.0025944694 -0.0097761298 -0.0041170034 -222.09317 0 Loop time of 6.02434 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 = -222.090702979 -222.093171107 -222.093171107 Force two-norm initial, final = 0.748887 3.14798e-05 Force max component initial, final = 0.628119 2.1576e-05 Final line search alpha, max atom move = 1 2.1576e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0688 | 5.0688 | 5.0688 | 0.0 | 84.14 Neigh | 0.36816 | 0.36816 | 0.36816 | 0.0 | 6.11 Comm | 0.1456 | 0.1456 | 0.1456 | 0.0 | 2.42 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.02 Other | | 0.4404 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439309 -222.1438 -222.1438 -51.615906 -1.5037063 54.683067 -208.02708 -222.1438 0 1439400 -222.14505 -222.14505 -1.6832736 -3.6901475 -3.2916397 1.9319662 -222.14505 0 1439500 -222.14507 -222.14507 -0.14148282 -0.1681353 0.0084334184 -0.26474659 -222.14507 0 1439600 -222.14507 -222.14507 0.089388911 0.07409408 0.26333984 -0.069267184 -222.14507 0 1439700 -222.14507 -222.14507 0.014500404 0.1625168 -0.038780346 -0.080235239 -222.14507 0 1439800 -222.14507 -222.14507 0.0028727864 -0.0088623465 0.0048011419 0.012679564 -222.14507 0 1439897 -222.14507 -222.14507 -0.00046555993 0.00017693752 -0.00081219241 -0.00076142491 -222.14507 0 Loop time of 6.11355 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 = -222.143797853 -222.14506764 -222.14506764 Force two-norm initial, final = 0.487197 2.53636e-06 Force max component initial, final = 0.459178 1.79233e-06 Final line search alpha, max atom move = 1 1.79233e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3298 | 5.3298 | 5.3298 | 0.0 | 87.18 Neigh | 0.33716 | 0.33716 | 0.33716 | 0.0 | 5.52 Comm | 0.17699 | 0.17699 | 0.17699 | 0.0 | 2.90 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.02 Other | | 0.2682 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 80 Dangerous builds = 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 : 1439897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439897 -222.07161 -222.07161 73.164307 -156.59691 72.504392 303.58543 -222.07161 0 1439900 -222.07193 -222.07193 -10.226336 12.436336 -180.42946 137.31412 -222.07193 0 1440000 -222.07418 -222.07418 2.0395292 2.4757424 -1.753527 5.3963721 -222.07418 0 1440100 -222.07419 -222.07419 1.4128424 2.2087842 1.308507 0.721236 -222.07419 0 1440200 -222.07419 -222.07419 0.2318191 0.28457992 0.22273332 0.18814405 -222.07419 0 1440300 -222.07419 -222.07419 -0.29197997 -0.18346822 -0.44898586 -0.24348584 -222.07419 0 1440400 -222.07419 -222.07419 -0.032051059 -0.045929465 -0.0046555973 -0.045568116 -222.07419 0 1440500 -222.07419 -222.07419 -0.00019428313 -0.0010375072 0.0022736315 -0.0018189737 -222.07419 0 1440600 -222.07419 -222.07419 -2.0701158e-05 -3.3471633e-06 -9.0639501e-05 3.1883191e-05 -222.07419 0 1440700 -222.07419 -222.07419 1.1201596e-06 2.3616164e-06 4.7570429e-07 5.2315831e-07 -222.07419 0 1440789 -222.07419 -222.07419 7.0093459e-10 9.3693209e-10 9.4021081e-10 2.2566085e-10 -222.07419 0 Loop time of 9.22128 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.071610723 -222.074190447 -222.074190447 Force two-norm initial, final = 0.787175 9.28417e-12 Force max component initial, final = 0.670007 2.27846e-12 Final line search alpha, max atom move = 1 2.27846e-12 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2162 | 8.2162 | 8.2162 | 0.0 | 89.10 Neigh | 0.32909 | 0.32909 | 0.32909 | 0.0 | 3.57 Comm | 0.15875 | 0.15875 | 0.15875 | 0.0 | 1.72 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0018432 | 0.0018432 | 0.0018432 | 0.0 | 0.02 Other | | 0.5151 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 1440789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440789 -221.99954 -221.99954 75.353054 -151.74608 67.858613 309.94663 -221.99954 0 1440800 -222.00162 -222.00162 10.223441 8.8428554 9.6794222 12.148045 -222.00162 0 1440900 -222.00216 -222.00216 -0.21756621 0.42582537 -0.67900679 -0.39951721 -222.00216 0 1441000 -222.00216 -222.00216 -0.19686725 -0.34546995 -0.1373669 -0.1077649 -222.00216 0 1441100 -222.00216 -222.00216 -0.023248142 -0.2465999 -0.222778 0.39963347 -222.00216 0 1441200 -222.00216 -222.00216 0.30134324 0.25764423 0.44427797 0.20210751 -222.00216 0 1441300 -222.00216 -222.00216 0.0053848161 0.00015045116 0.017399393 -0.001395396 -222.00216 0 1441400 -222.00216 -222.00216 0.01286715 0.021374809 0.00507526 0.012151381 -222.00216 0 1441500 -222.00216 -222.00216 0.010420279 0.010310003 0.010142076 0.010808759 -222.00216 0 1441600 -222.00216 -222.00216 4.6131255e-07 -6.169072e-07 9.1550871e-07 1.0853361e-06 -222.00216 0 1441602 -222.00216 -222.00216 2.1024943e-05 5.8718479e-05 2.085949e-06 2.2704013e-06 -222.00216 0 Loop time of 8.37179 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 = -221.999537789 -222.002158373 -222.002158373 Force two-norm initial, final = 0.793114 1.30376e-07 Force max component initial, final = 0.684181 1.29674e-07 Final line search alpha, max atom move = 1 1.29674e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1952 | 7.1952 | 7.1952 | 0.0 | 85.95 Neigh | 0.38756 | 0.38756 | 0.38756 | 0.0 | 4.63 Comm | 0.2025 | 0.2025 | 0.2025 | 0.0 | 2.42 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0016811 | 0.0016811 | 0.0016811 | 0.0 | 0.02 Other | | 0.5846 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 90 Dangerous builds = 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 : 1441602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441602 -221.93228 -221.93228 71.413044 -137.74916 60.176726 291.81156 -221.93228 0 1441700 -221.93456 -221.93456 -0.25044231 -0.94980244 -0.11069137 0.30916689 -221.93456 0 1441800 -221.93456 -221.93456 0.43641748 0.76307915 0.11571093 0.43046235 -221.93456 0 1441900 -221.93456 -221.93456 0.22721351 0.10817485 0.55368029 0.019785368 -221.93456 0 1442000 -221.93456 -221.93456 -0.019693173 -0.0099687729 0.017191081 -0.066301828 -221.93456 0 1442100 -221.93456 -221.93456 -0.00066542854 -0.0011464356 -0.0010427209 0.00019287084 -221.93456 0 1442200 -221.93456 -221.93456 -0.0021260404 -0.0022833524 -0.003333509 -0.00076125999 -221.93456 0 1442300 -221.93456 -221.93456 -5.2773967e-06 -6.8729657e-06 -3.1452635e-06 -5.8139607e-06 -221.93456 0 1442306 -221.93456 -221.93456 -1.0356944e-07 1.0560564e-05 8.8595762e-06 -1.9730848e-05 -221.93456 0 Loop time of 7.24541 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 = -221.932281668 -221.934561831 -221.934561831 Force two-norm initial, final = 0.740384 6.37977e-08 Force max component initial, final = 0.644283 4.3559e-08 Final line search alpha, max atom move = 1 4.3559e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.306 | 6.306 | 6.306 | 0.0 | 87.03 Neigh | 0.23836 | 0.23836 | 0.23836 | 0.0 | 3.29 Comm | 0.22158 | 0.22158 | 0.22158 | 0.0 | 3.06 Output | 0.020631 | 0.020631 | 0.020631 | 0.0 | 0.28 Modify | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.02 Other | | 0.4575 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1442306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442306 -221.87386 -221.87386 62.764226 -116.89777 50.446826 254.74362 -221.87386 0 1442400 -221.87557 -221.87557 -0.53443294 -0.23696309 -0.68582685 -0.68050887 -221.87557 0 1442500 -221.87558 -221.87558 -0.25933262 -0.24937005 -0.30460001 -0.22402781 -221.87558 0 1442600 -221.87558 -221.87558 -0.30309602 -0.2379513 -0.31636608 -0.35497068 -221.87558 0 1442700 -221.87558 -221.87558 0.29372802 -0.11644488 0.51375058 0.48387835 -221.87558 0 1442800 -221.87558 -221.87558 0.024555717 0.00921798 0.016527735 0.047921437 -221.87558 0 1442900 -221.87558 -221.87558 0.0010450385 0.0015425149 -0.00096089687 0.0025534973 -221.87558 0 1442927 -221.87558 -221.87558 -0.0061459907 0.0055348729 -0.00043085845 -0.023541986 -221.87558 0 Loop time of 6.34093 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 = -221.873859847 -221.875576588 -221.875576588 Force two-norm initial, final = 0.642443 5.43695e-05 Force max component initial, final = 0.562555 5.19842e-05 Final line search alpha, max atom move = 1 5.19842e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4296 | 5.4296 | 5.4296 | 0.0 | 85.63 Neigh | 0.18866 | 0.18866 | 0.18866 | 0.0 | 2.98 Comm | 0.16055 | 0.16055 | 0.16055 | 0.0 | 2.53 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.02 Other | | 0.5607 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 52 Dangerous builds = 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 : 1442927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442927 -221.82704 -221.82704 50.74698 -91.279757 39.466398 204.0543 -221.82704 0 1443000 -221.82812 -221.82812 -1.4959128 -0.97719346 -1.4035548 -2.1069901 -221.82812 0 1443100 -221.82813 -221.82813 -0.074450066 -0.22427128 -0.17967424 0.18059532 -221.82813 0 1443200 -221.82813 -221.82813 -0.12784844 -0.14185888 -0.14009734 -0.10158909 -221.82813 0 1443300 -221.82813 -221.82813 0.0030841876 0.51551192 0.052787207 -0.55904656 -221.82813 0 1443400 -221.82813 -221.82813 -0.00049100281 -0.00011532426 6.3504339e-05 -0.0014211885 -221.82813 0 1443500 -221.82813 -221.82813 7.8090552e-05 7.0926707e-05 7.1713198e-05 9.163175e-05 -221.82813 0 1443600 -221.82813 -221.82813 -9.3960815e-07 -2.4821406e-07 -2.3959185e-06 -1.7469189e-07 -221.82813 0 1443655 -221.82813 -221.82813 1.8895037e-07 6.9105291e-07 -3.3295508e-07 2.0875327e-07 -221.82813 0 Loop time of 7.43317 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.827038501 -221.828134044 -221.828134044 Force two-norm initial, final = 0.512147 2.1615e-09 Force max component initial, final = 0.450699 1.52675e-09 Final line search alpha, max atom move = 1 1.52675e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6716 | 6.6716 | 6.6716 | 0.0 | 89.75 Neigh | 0.2233 | 0.2233 | 0.2233 | 0.0 | 3.00 Comm | 0.13271 | 0.13271 | 0.13271 | 0.0 | 1.79 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.02 Other | | 0.4039 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443655 -221.79367 -221.79367 50.189195 -47.936981 32.555702 165.94887 -221.79367 0 1443700 -221.79428 -221.79428 -7.1637756 -7.1044284 -7.4300143 -6.9568841 -221.79428 0 1443800 -221.79431 -221.79431 -0.33891203 -0.077976868 -0.90408111 -0.034678111 -221.79431 0 1443900 -221.79431 -221.79431 -0.13469477 0.15002925 -0.31329092 -0.24082265 -221.79431 0 1444000 -221.79431 -221.79431 0.00077020823 0.0033407564 0.0042110082 -0.0052411399 -221.79431 0 1444100 -221.79431 -221.79431 1.5028867e-07 -5.8423228e-06 6.1629821e-06 1.302067e-07 -221.79431 0 1444102 -221.79431 -221.79431 6.5189139e-06 6.5223461e-06 5.4795874e-06 7.5548082e-06 -221.79431 0 Loop time of 4.59554 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.793671788 -221.7943065 -221.7943065 Force two-norm initial, final = 0.39573 2.55035e-08 Force max component initial, final = 0.366589 1.66886e-08 Final line search alpha, max atom move = 1 1.66886e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0199 | 4.0199 | 4.0199 | 0.0 | 87.47 Neigh | 0.20739 | 0.20739 | 0.20739 | 0.0 | 4.51 Comm | 0.13737 | 0.13737 | 0.13737 | 0.0 | 2.99 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.02 Other | | 0.2298 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444102 -221.77562 -221.77562 19.966196 -32.960177 15.440794 77.417971 -221.77562 0 1444200 -221.77584 -221.77584 0.096905661 -2.6432958 2.7304601 0.20355266 -221.77584 0 1444300 -221.77585 -221.77585 0.04649005 0.68175993 -0.91331912 0.37102934 -221.77585 0 1444400 -221.77585 -221.77585 0.034976515 0.062315436 -0.034671969 0.077286079 -221.77585 0 1444500 -221.77585 -221.77585 0.00040740297 -0.0031213661 -0.0060982433 0.010441818 -221.77585 0 Loop time of 4.13647 on 1 procs for 398 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.775621307 -221.775846627 -221.775846627 Force two-norm initial, final = 0.19334 3.90488e-05 Force max component initial, final = 0.171044 2.30697e-05 Final line search alpha, max atom move = 1 2.30697e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5884 | 3.5884 | 3.5884 | 0.0 | 86.75 Neigh | 0.16663 | 0.16663 | 0.16663 | 0.0 | 4.03 Comm | 0.11546 | 0.11546 | 0.11546 | 0.0 | 2.79 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.021068 | 0.021068 | 0.021068 | 0.0 | 0.51 Other | | 0.2448 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 50 Dangerous builds = 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 : 1444500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444500 -221.77405 -221.77405 -4.943849 -15.616249 -4.412453 5.1971549 -221.77405 0 1444600 -221.77406 -221.77406 -0.41929267 -0.67692962 -0.21959378 -0.36135461 -221.77406 0 1444700 -221.77406 -221.77406 0.0094703319 0.28197478 -0.13566274 -0.11790104 -221.77406 0 1444800 -221.77406 -221.77406 -0.00016242434 0.0026996291 0.018022857 -0.021209759 -221.77406 0 1444900 -221.77406 -221.77406 -0.0001940927 -0.00040212361 -0.0002870181 0.00010686359 -221.77406 0 1445000 -221.77406 -221.77406 -2.3696273e-05 8.6986924e-05 -0.00020512879 4.705305e-05 -221.77406 0 1445100 -221.77406 -221.77406 -8.6936516e-08 -4.780578e-07 7.274031e-07 -5.1015484e-07 -221.77406 0 1445200 -221.77406 -221.77406 -1.9759717e-08 -2.620371e-09 -1.2601e-08 -4.405778e-08 -221.77406 0 1445300 -221.77406 -221.77406 -2.406397e-09 -3.4496952e-09 -3.1490463e-09 -6.2044951e-10 -221.77406 0 1445311 -221.77406 -221.77406 6.8910498e-10 4.0330724e-09 -8.6785631e-09 6.7128056e-09 -221.77406 0 Loop time of 8.03001 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.774052687 -221.774060757 -221.774060757 Force two-norm initial, final = 0.0386887 2.62836e-11 Force max component initial, final = 0.0345052 1.91757e-11 Final line search alpha, max atom move = 1 1.91757e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2997 | 7.2997 | 7.2997 | 0.0 | 90.91 Neigh | 0.036478 | 0.036478 | 0.036478 | 0.0 | 0.45 Comm | 0.18956 | 0.18956 | 0.18956 | 0.0 | 2.36 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0016344 | 0.0016344 | 0.0016344 | 0.0 | 0.02 Other | | 0.5024 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445311 -221.78843 -221.78843 -8.4268645 35.489332 -5.128057 -55.641868 -221.78843 0 1445400 -221.78852 -221.78852 0.54148466 1.046986 0.025428211 0.55203981 -221.78852 0 1445500 -221.78852 -221.78852 0.44538184 0.48242646 0.049619895 0.80409916 -221.78852 0 1445600 -221.78852 -221.78852 0.34033298 0.39706198 0.30410496 0.31983198 -221.78852 0 1445700 -221.78852 -221.78852 -0.00069163851 -0.08172493 0.13764527 -0.057995256 -221.78852 0 1445800 -221.78852 -221.78852 0.25222937 0.089253139 0.41864567 0.24878931 -221.78852 0 1445900 -221.78852 -221.78852 -0.022385939 -0.28546096 0.065020637 0.15328251 -221.78852 0 1446000 -221.78852 -221.78852 -0.046805056 -0.022580294 -0.07385277 -0.043982105 -221.78852 0 1446100 -221.78852 -221.78852 0.0010135341 0.0011227748 0.00090855811 0.0010092694 -221.78852 0 1446106 -221.78852 -221.78852 0.00061015311 0.00040739465 0.00078093897 0.0006421257 -221.78852 0 Loop time of 7.98159 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 = -221.788427837 -221.788521675 -221.788521675 Force two-norm initial, final = 0.149256 5.9098e-06 Force max component initial, final = 0.122943 1.72549e-06 Final line search alpha, max atom move = 1 1.72549e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0561 | 7.0561 | 7.0561 | 0.0 | 88.40 Neigh | 0.12231 | 0.12231 | 0.12231 | 0.0 | 1.53 Comm | 0.28826 | 0.28826 | 0.28826 | 0.0 | 3.61 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0015442 | 0.0015442 | 0.0015442 | 0.0 | 0.02 Other | | 0.5131 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1446106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446106 -221.81733 -221.81733 -30.377744 53.256206 -22.885794 -121.50365 -221.81733 0 1446200 -221.81774 -221.81774 -0.076646044 -0.83692683 0.039233083 0.56775561 -221.81774 0 1446300 -221.81774 -221.81774 -0.19313209 -0.22576866 -0.23410597 -0.11952164 -221.81774 0 1446400 -221.81774 -221.81774 0.12681601 0.12474765 0.082323869 0.17337653 -221.81774 0 1446500 -221.81774 -221.81774 0.031795203 0.028597648 0.037805034 0.028982927 -221.81774 0 1446520 -221.81774 -221.81774 0.0052963112 -0.0070730721 0.0013480608 0.021613945 -221.81774 0 Loop time of 4.26699 on 1 procs for 414 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.817333467 -221.817739364 -221.817739364 Force two-norm initial, final = 0.303848 5.74412e-05 Force max component initial, final = 0.26846 4.77571e-05 Final line search alpha, max atom move = 1 4.77571e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7113 | 3.7113 | 3.7113 | 0.0 | 86.98 Neigh | 0.13153 | 0.13153 | 0.13153 | 0.0 | 3.08 Comm | 0.074943 | 0.074943 | 0.074943 | 0.0 | 1.76 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.02 Other | | 0.3483 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1446520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446520 -221.85976 -221.85976 -43.990877 80.563141 -33.716956 -178.81882 -221.85976 0 1446600 -221.86062 -221.86062 -1.9398825 -6.2149697 -1.644279 2.0396011 -221.86062 0 1446700 -221.86064 -221.86064 0.34914726 0.71269432 -0.51197745 0.84672493 -221.86064 0 1446800 -221.86064 -221.86064 0.23955639 0.40956304 -0.065487501 0.37459363 -221.86064 0 1446900 -221.86064 -221.86064 0.11086921 0.17761444 0.18847918 -0.033486003 -221.86064 0 1447000 -221.86064 -221.86064 -0.11320733 -0.25985364 -0.11966068 0.039892314 -221.86064 0 1447100 -221.86065 -221.86065 -0.031929811 -0.010528754 -0.019453561 -0.065807117 -221.86065 0 1447200 -221.86065 -221.86065 -0.014332947 0.00062393328 -0.00073820307 -0.042884571 -221.86065 0 1447300 -221.86065 -221.86065 0.0067211152 0.0044731369 0.009235866 0.0064543427 -221.86065 0 1447361 -221.86065 -221.86065 -0.00084814694 -0.0037412437 -0.0019884031 0.0031852059 -221.86065 0 Loop time of 8.73967 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.859758719 -221.860645052 -221.860645052 Force two-norm initial, final = 0.449058 1.20746e-05 Force max component initial, final = 0.39506 8.26343e-06 Final line search alpha, max atom move = 1 8.26343e-06 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5129 | 7.5129 | 7.5129 | 0.0 | 85.96 Neigh | 0.3948 | 0.3948 | 0.3948 | 0.0 | 4.52 Comm | 0.23298 | 0.23298 | 0.23298 | 0.0 | 2.67 Output | 0.020657 | 0.020657 | 0.020657 | 0.0 | 0.24 Modify | 0.022025 | 0.022025 | 0.022025 | 0.0 | 0.25 Other | | 0.5563 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 1447361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447361 -221.9144 -221.9144 -42.208131 123.79975 -43.513382 -206.91076 -221.9144 0 1447400 -221.91565 -221.91565 4.0335318 6.6300514 5.1754897 0.29505422 -221.91565 0 1447500 -221.91573 -221.91573 -0.5458622 -1.1910421 -0.98746732 0.54092287 -221.91573 0 1447600 -221.91573 -221.91573 -0.33504804 -0.76263382 -0.29162455 0.049114266 -221.91573 0 1447700 -221.91573 -221.91573 -0.20293251 0.069908826 -0.35158819 -0.32711817 -221.91573 0 1447800 -221.91573 -221.91573 -0.028138801 -0.088549065 0.011951098 -0.0078184375 -221.91573 0 1447900 -221.91573 -221.91573 0.010717808 0.020874847 0.0099785418 0.0013000354 -221.91573 0 1447939 -221.91573 -221.91573 0.0090389159 0.0077309102 0.0049752049 0.014410633 -221.91573 0 Loop time of 5.95384 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.914399097 -221.915728969 -221.915728969 Force two-norm initial, final = 0.553128 4.60724e-05 Force max component initial, final = 0.457061 3.18355e-05 Final line search alpha, max atom move = 1 3.18355e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1558 | 5.1558 | 5.1558 | 0.0 | 86.60 Neigh | 0.35871 | 0.35871 | 0.35871 | 0.0 | 6.02 Comm | 0.17597 | 0.17597 | 0.17597 | 0.0 | 2.96 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.02 Other | | 0.2621 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 1447939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447939 -221.97935 -221.97935 -65.948231 135.59545 -65.732906 -267.70723 -221.97935 0 1448000 -221.98136 -221.98136 -2.2630301 0.86237934 -3.556211 -4.0952585 -221.98136 0 1448100 -221.98142 -221.98142 0.91980911 1.1695972 1.6794062 -0.089576078 -221.98142 0 1448200 -221.98143 -221.98143 -0.53914041 -0.14891945 -2.209659 0.74115721 -221.98143 0 1448300 -221.98143 -221.98143 0.43465892 0.058227326 0.41661777 0.82913165 -221.98143 0 1448400 -221.98143 -221.98143 -0.043409283 -0.21358696 0.24119403 -0.15783492 -221.98143 0 1448500 -221.98143 -221.98143 0.029754114 0.016319609 0.024220538 0.048722196 -221.98143 0 1448600 -221.98143 -221.98143 -0.048827866 -0.060352182 0.0082527779 -0.094384194 -221.98143 0 1448689 -221.98143 -221.98143 0.020106852 0.013557775 0.032805064 0.013957715 -221.98143 0 Loop time of 7.7002 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 = -221.979345954 -221.981430641 -221.981430641 Force two-norm initial, final = 0.69227 9.28128e-05 Force max component initial, final = 0.591279 7.24502e-05 Final line search alpha, max atom move = 1 7.24502e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4354 | 6.4354 | 6.4354 | 0.0 | 83.57 Neigh | 0.46591 | 0.46591 | 0.46591 | 0.0 | 6.05 Comm | 0.26946 | 0.26946 | 0.26946 | 0.0 | 3.50 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0014746 | 0.0014746 | 0.0014746 | 0.0 | 0.02 Other | | 0.5277 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1448689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448689 -222.05159 -222.05159 -86.02783 129.68181 -74.350895 -313.4144 -222.05159 0 1448700 -222.05372 -222.05372 -8.9806139 -10.448839 -9.7233955 -6.7696076 -222.05372 0 1448800 -222.05423 -222.05423 1.3631907 -2.4161265 3.1663092 3.3393893 -222.05423 0 1448900 -222.05425 -222.05425 0.093226453 0.053722558 0.25692242 -0.030965616 -222.05425 0 1449000 -222.05425 -222.05425 0.076622779 -0.034704856 0.34944516 -0.084871969 -222.05425 0 1449100 -222.05425 -222.05425 -0.01615267 -0.0045095822 0.0049473006 -0.048895728 -222.05425 0 1449200 -222.05425 -222.05425 -0.0015361166 0.00057718626 -0.0023858524 -0.0027996837 -222.05425 0 1449219 -222.05425 -222.05425 0.00026998138 0.00053739264 0.00041139033 -0.00013883882 -222.05425 0 Loop time of 5.72089 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 = -222.051589465 -222.054248209 -222.054248209 Force two-norm initial, final = 0.781757 1.84386e-06 Force max component initial, final = 0.692094 1.18613e-06 Final line search alpha, max atom move = 1 1.18613e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6434 | 4.6434 | 4.6434 | 0.0 | 81.17 Neigh | 0.47123 | 0.47123 | 0.47123 | 0.0 | 8.24 Comm | 0.1525 | 0.1525 | 0.1525 | 0.0 | 2.67 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.021449 | 0.021449 | 0.021449 | 0.0 | 0.37 Other | | 0.4322 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1449219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449219 -222.12503 -222.12503 -72.038574 144.53483 -67.287386 -293.36317 -222.12503 0 1449300 -222.12755 -222.12755 -9.1197554 -22.030429 -1.7374153 -3.5914223 -222.12755 0 1449400 -222.12757 -222.12757 0.14667019 0.11296478 0.27512639 0.051919389 -222.12757 0 1449500 -222.12757 -222.12757 0.020505354 0.038258716 -0.048059773 0.07131712 -222.12757 0 1449600 -222.12757 -222.12757 0.005351926 -0.031439165 0.011183279 0.036311664 -222.12757 0 1449700 -222.12757 -222.12757 4.9049058e-05 0.00012423483 6.5626102e-05 -4.271376e-05 -222.12757 0 1449747 -222.12757 -222.12757 -3.5176476e-06 2.4579576e-05 -3.325275e-05 -1.8797691e-06 -222.12757 0 Loop time of 5.48888 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 = -222.125031413 -222.127574078 -222.127574078 Force two-norm initial, final = 0.752554 1.42491e-07 Force max component initial, final = 0.647657 7.34068e-08 Final line search alpha, max atom move = 1 7.34068e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.559 | 4.559 | 4.559 | 0.0 | 83.06 Neigh | 0.32651 | 0.32651 | 0.32651 | 0.0 | 5.95 Comm | 0.10141 | 0.10141 | 0.10141 | 0.0 | 1.85 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.02 Other | | 0.5008 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449747 -222.19257 -222.19257 -65.228122 142.67297 -69.444728 -268.91261 -222.19257 0 1449800 -222.19465 -222.19465 -23.77538 -28.377991 -27.222614 -15.725534 -222.19465 0 1449900 -222.19477 -222.19477 -0.38335936 -0.086616019 -0.32962727 -0.7338348 -222.19477 0 1450000 -222.19477 -222.19477 -0.70964854 -1.2998691 -0.4380807 -0.39099584 -222.19477 0 1450100 -222.19477 -222.19477 0.063233536 1.0309774 0.7361649 -1.5774417 -222.19477 0 1450200 -222.19477 -222.19477 -0.13813483 -0.058083349 -0.2119247 -0.14439643 -222.19477 0 1450300 -222.19477 -222.19477 -0.0062060068 -0.00099627451 -0.010725449 -0.0068962971 -222.19477 0 1450400 -222.19477 -222.19477 -0.00080622536 -0.0016065156 -0.0002628367 -0.00054932376 -222.19477 0 1450500 -222.19477 -222.19477 -6.0216002e-07 1.0423226e-05 1.7869379e-05 -3.0099086e-05 -222.19477 0 1450600 -222.19477 -222.19477 6.9409385e-08 1.3267338e-07 1.0143458e-08 6.5411314e-08 -222.19477 0 1450679 -222.19477 -222.19477 1.4350792e-09 1.3643643e-10 1.7335836e-09 2.4352177e-09 -222.19477 0 Loop time of 9.40606 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.192574435 -222.194770221 -222.194770221 Force two-norm initial, final = 0.70338 8.47728e-12 Force max component initial, final = 0.593554 5.37578e-12 Final line search alpha, max atom move = 1 5.37578e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0002 | 8.0002 | 8.0002 | 0.0 | 85.05 Neigh | 0.32295 | 0.32295 | 0.32295 | 0.0 | 3.43 Comm | 0.27441 | 0.27441 | 0.27441 | 0.0 | 2.92 Output | 0.016587 | 0.016587 | 0.016587 | 0.0 | 0.18 Modify | 0.0018439 | 0.0018439 | 0.0018439 | 0.0 | 0.02 Other | | 0.7901 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 66 Dangerous builds = 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 : 1450679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450679 -222.24687 -222.24687 -44.541211 145.9394 -65.878433 -213.6846 -222.24687 0 1450700 -222.24812 -222.24812 -16.483262 -3.4545469 -41.110447 -4.884793 -222.24812 0 1450800 -222.24831 -222.24831 0.25248168 -2.1892839 2.5674788 0.37925009 -222.24831 0 1450900 -222.24831 -222.24831 0.4068527 0.39212109 0.070074377 0.75836264 -222.24831 0 1451000 -222.24831 -222.24831 -0.090919996 -0.27365136 0.48580631 -0.48491494 -222.24831 0 1451100 -222.24831 -222.24831 0.0015735951 0.0038300477 0.036658443 -0.035767705 -222.24831 0 1451200 -222.24831 -222.24831 -0.014068003 -0.018260213 -0.011666504 -0.012277292 -222.24831 0 1451300 -222.24831 -222.24831 -0.011524935 -0.0016477282 -0.018332384 -0.014594692 -222.24831 0 1451330 -222.24831 -222.24831 -0.007552824 -0.018890143 -0.0039300314 0.00016170269 -222.24831 0 Loop time of 6.68255 on 1 procs for 651 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.246866377 -222.248313406 -222.248313406 Force two-norm initial, final = 0.6001 4.29998e-05 Force max component initial, final = 0.471567 4.16706e-05 Final line search alpha, max atom move = 1 4.16706e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7963 | 5.7963 | 5.7963 | 0.0 | 86.74 Neigh | 0.24724 | 0.24724 | 0.24724 | 0.0 | 3.70 Comm | 0.089274 | 0.089274 | 0.089274 | 0.0 | 1.34 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 0.02 Other | | 0.5483 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451330 -222.28108 -222.28108 -45.576156 91.891003 -71.678034 -156.94144 -222.28108 0 1451400 -222.28176 -222.28176 -1.7932936 -1.6223043 -1.0602021 -2.6973743 -222.28176 0 1451500 -222.28178 -222.28178 -0.34933659 0.073051929 -0.5508596 -0.5702021 -222.28178 0 1451600 -222.28178 -222.28178 -0.19008482 -0.23707468 0.047081126 -0.38026092 -222.28178 0 1451700 -222.28178 -222.28178 -0.049922132 0.17398838 -0.068092459 -0.25566232 -222.28178 0 1451800 -222.28178 -222.28178 0.00096189358 0.0014421982 -0.0020076108 0.0034510933 -222.28178 0 1451900 -222.28178 -222.28178 0.0006142433 0.00055606237 0.0006808787 0.00060578883 -222.28178 0 1452000 -222.28178 -222.28178 1.4092034e-05 2.9865394e-05 1.2373287e-05 3.7422145e-08 -222.28178 0 1452100 -222.28178 -222.28178 6.6416001e-09 6.7183143e-08 -4.5899262e-08 -1.3590812e-09 -222.28178 0 1452173 -222.28178 -222.28178 -8.9811253e-10 -9.9834484e-10 -1.4395494e-09 -2.5644331e-10 -222.28178 0 Loop time of 8.50911 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.28108206 -222.281782978 -222.281782978 Force two-norm initial, final = 0.438038 8.53198e-12 Force max component initial, final = 0.346301 3.17652e-12 Final line search alpha, max atom move = 1 3.17652e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4795 | 7.4795 | 7.4795 | 0.0 | 87.90 Neigh | 0.19708 | 0.19708 | 0.19708 | 0.0 | 2.32 Comm | 0.20583 | 0.20583 | 0.20583 | 0.0 | 2.42 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.022052 | 0.022052 | 0.022052 | 0.0 | 0.26 Other | | 0.6044 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1452173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452173 -222.28976 -222.28976 -14.294684 51.084513 -41.642785 -52.32578 -222.28976 0 1452200 -222.28987 -222.28987 -7.8061673 3.9587149 -16.086199 -11.291017 -222.28987 0 1452300 -222.28989 -222.28989 -0.45747044 0.086900203 -0.46921331 -0.99009821 -222.28989 0 1452400 -222.28989 -222.28989 0.049658946 0.17089198 0.0011388889 -0.023054028 -222.28989 0 1452500 -222.28989 -222.28989 0.23528227 0.88690021 0.030545484 -0.21159887 -222.28989 0 1452600 -222.28989 -222.28989 0.0002301412 0.0018157353 0.00054895742 -0.0016742691 -222.28989 0 1452603 -222.28989 -222.28989 0.00021489123 0.0014918175 -0.00076026092 -8.6882905e-05 -222.28989 0 Loop time of 4.44804 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.289762251 -222.289890777 -222.289890777 Force two-norm initial, final = 0.187949 1.19476e-05 Force max component initial, final = 0.115446 3.29094e-06 Final line search alpha, max atom move = 1 3.29094e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8209 | 3.8209 | 3.8209 | 0.0 | 85.90 Neigh | 0.26884 | 0.26884 | 0.26884 | 0.0 | 6.04 Comm | 0.059721 | 0.059721 | 0.059721 | 0.0 | 1.34 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.02 Other | | 0.2976 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 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 : 1452603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452603 -222.26942 -222.26942 27.247018 11.705234 -29.34159 99.377409 -222.26942 0 1452700 -222.26972 -222.26972 -1.3247796 1.9927676 -7.0038636 1.036757 -222.26972 0 1452800 -222.26972 -222.26972 -0.57198834 -0.95284922 -0.29739132 -0.46572448 -222.26972 0 1452900 -222.26972 -222.26972 -0.072247943 -0.23054653 0.22003046 -0.20622776 -222.26972 0 1453000 -222.26972 -222.26972 -0.43382514 0.015357398 -0.88089235 -0.43594048 -222.26972 0 1453100 -222.26972 -222.26972 -0.0023849814 -0.0027385669 -0.00054637013 -0.003870007 -222.26972 0 1453200 -222.26972 -222.26972 -2.4123174e-05 -8.1960691e-05 -2.279274e-05 3.2383909e-05 -222.26972 0 1453246 -222.26972 -222.26972 -1.4150137e-05 2.1222812e-05 -7.6105666e-05 1.2432443e-05 -222.26972 0 Loop time of 6.49856 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.269416753 -222.269721189 -222.269721189 Force two-norm initial, final = 0.235424 2.48341e-07 Force max component initial, final = 0.219248 1.67925e-07 Final line search alpha, max atom move = 1 1.67925e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6921 | 5.6921 | 5.6921 | 0.0 | 87.59 Neigh | 0.12965 | 0.12965 | 0.12965 | 0.0 | 2.00 Comm | 0.11201 | 0.11201 | 0.11201 | 0.0 | 1.72 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.00 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.02 Other | | 0.5634 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 43 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453246 -222.22147 -222.22147 54.338806 -9.234115 -26.957001 199.20753 -222.22147 0 1453300 -222.22265 -222.22265 -1.6266226 -0.98648265 -0.92214639 -2.9712386 -222.22265 0 1453400 -222.2227 -222.2227 -0.37245292 -0.50360754 -1.371565 0.75781378 -222.2227 0 1453500 -222.2227 -222.2227 0.40655634 0.36913636 0.036656548 0.81387612 -222.2227 0 1453600 -222.2227 -222.2227 -0.2454924 -0.18670769 -0.34204756 -0.20772195 -222.2227 0 1453700 -222.2227 -222.2227 0.0076950031 0.011753626 0.0070004148 0.004330968 -222.2227 0 1453800 -222.2227 -222.2227 0.028171558 0.0026104023 0.094702364 -0.012798092 -222.2227 0 1453900 -222.2227 -222.2227 0.01842363 0.0063980927 0.017956879 0.030915918 -222.2227 0 1454000 -222.2227 -222.2227 5.6429834e-05 7.8063476e-05 0.00039247429 -0.00030124826 -222.2227 0 1454100 -222.2227 -222.2227 5.3012845e-08 4.42302e-07 5.5497472e-07 -8.3823818e-07 -222.2227 0 1454200 -222.2227 -222.2227 -4.5784642e-09 1.9923544e-08 -1.2026868e-07 8.6609744e-08 -222.2227 0 1454269 -222.2227 -222.2227 -1.6091633e-08 -3.9677617e-09 -3.5618357e-08 -8.6887806e-09 -222.2227 0 Loop time of 10.2026 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.221474141 -222.222703227 -222.222703227 Force two-norm initial, final = 0.456691 8.26777e-11 Force max component initial, final = 0.439526 7.86015e-11 Final line search alpha, max atom move = 1 7.86015e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9438 | 8.9438 | 8.9438 | 0.0 | 87.66 Neigh | 0.20745 | 0.20745 | 0.20745 | 0.0 | 2.03 Comm | 0.2081 | 0.2081 | 0.2081 | 0.0 | 2.04 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.0020249 | 0.0020249 | 0.0020249 | 0.0 | 0.02 Other | | 0.8409 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 58 Dangerous builds = 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 : 1454269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454269 -222.1497 -222.1497 72.37976 -66.641802 -12.980153 296.76124 -222.1497 0 1454300 -222.15194 -222.15194 17.60611 18.387399 25.211627 9.2193051 -222.15194 0 1454400 -222.15219 -222.15219 -0.88151604 -2.2806117 2.2232069 -2.5871432 -222.15219 0 1454500 -222.15219 -222.15219 0.21316327 0.88866797 -0.21051771 -0.038660431 -222.15219 0 1454600 -222.15219 -222.15219 0.13367273 -0.12543828 0.0078537303 0.51860273 -222.15219 0 1454700 -222.15219 -222.15219 0.029032465 -0.22806155 0.37109405 -0.055935109 -222.15219 0 1454800 -222.15219 -222.15219 0.030521297 -0.037137961 -0.0025576517 0.1312595 -222.15219 0 1454900 -222.15219 -222.15219 0.00057065224 6.3680045e-05 0.0011546834 0.00049359323 -222.15219 0 1455000 -222.15219 -222.15219 7.048864e-07 -4.6072198e-06 -8.6712742e-06 1.5393153e-05 -222.15219 0 1455100 -222.15219 -222.15219 -7.9951467e-10 -5.2591643e-09 -4.7206115e-09 7.5812317e-09 -222.15219 0 1455113 -222.15219 -222.15219 7.4676581e-10 -1.0055991e-09 2.7974903e-09 4.4840627e-10 -222.15219 0 Loop time of 8.66343 on 1 procs for 844 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.149698198 -222.152191097 -222.152191097 Force two-norm initial, final = 0.690034 1.21342e-11 Force max component initial, final = 0.654878 6.17437e-12 Final line search alpha, max atom move = 1 6.17437e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5753 | 7.5753 | 7.5753 | 0.0 | 87.44 Neigh | 0.29041 | 0.29041 | 0.29041 | 0.0 | 3.35 Comm | 0.26833 | 0.26833 | 0.26833 | 0.0 | 3.10 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0016251 | 0.0016251 | 0.0016251 | 0.0 | 0.02 Other | | 0.5275 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1455113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455113 -222.06086 -222.06086 91.545694 -97.822977 -0.062551703 372.52261 -222.06086 0 1455200 -222.06462 -222.06462 -2.1820883 6.1808278 -16.168847 3.4417543 -222.06462 0 1455300 -222.06464 -222.06464 -0.75563621 0.29019505 0.062528551 -2.6196322 -222.06464 0 1455400 -222.06464 -222.06464 -0.1918435 -0.61285007 -0.24969784 0.28701742 -222.06464 0 1455500 -222.06464 -222.06464 0.082192664 0.20800994 0.016477817 0.02209024 -222.06464 0 1455600 -222.06464 -222.06464 0.014649228 0.061774351 0.0077976315 -0.025624299 -222.06464 0 1455700 -222.06464 -222.06464 0.010219801 0.006668197 -0.010977184 0.03496839 -222.06464 0 1455748 -222.06464 -222.06464 0.01323152 0.005296928 0.017842466 0.016555165 -222.06464 0 Loop time of 6.64586 on 1 procs for 635 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.060856777 -222.064644105 -222.064644105 Force two-norm initial, final = 0.872264 7.19378e-05 Force max component initial, final = 0.822219 3.93886e-05 Final line search alpha, max atom move = 1 3.93886e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.697 | 5.697 | 5.697 | 0.0 | 85.72 Neigh | 0.28646 | 0.28646 | 0.28646 | 0.0 | 4.31 Comm | 0.18707 | 0.18707 | 0.18707 | 0.0 | 2.81 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0012312 | 0.0012312 | 0.0012312 | 0.0 | 0.02 Other | | 0.4739 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1455748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455748 -221.96368 -221.96368 81.683401 -149.79828 2.332417 392.51606 -221.96368 0 1455800 -221.96797 -221.96797 -9.5228418 16.340286 -7.0963486 -37.812462 -221.96797 0 1455900 -221.96815 -221.96815 -0.4338233 -0.74102865 -0.81840886 0.2579676 -221.96815 0 1456000 -221.96815 -221.96815 -0.075545987 0.09122814 -0.20791881 -0.10994729 -221.96815 0 1456100 -221.96815 -221.96815 -0.12182173 -0.1506015 -0.19056629 -0.024297407 -221.96815 0 1456200 -221.96815 -221.96815 -0.038919048 -0.065361545 -0.22989581 0.17850022 -221.96815 0 1456256 -221.96815 -221.96815 -0.0015826787 -0.0094136902 0.016929819 -0.012264165 -221.96815 0 Loop time of 5.26739 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.963681019 -221.968151485 -221.968151485 Force two-norm initial, final = 0.951405 5.14726e-05 Force max component initial, final = 0.86656 3.73829e-05 Final line search alpha, max atom move = 1 3.73829e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5212 | 4.5212 | 4.5212 | 0.0 | 85.83 Neigh | 0.31366 | 0.31366 | 0.31366 | 0.0 | 5.95 Comm | 0.076011 | 0.076011 | 0.076011 | 0.0 | 1.44 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.02 Other | | 0.3553 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 76 Dangerous builds = 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 : 1456256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456256 -221.86645 -221.86645 83.301032 -161.68791 7.8344284 403.75658 -221.86645 0 1456300 -221.87063 -221.87063 -3.204895 -5.3638444 -0.61274891 -3.6380917 -221.87063 0 1456400 -221.87089 -221.87089 2.40669 3.0292086 2.9539157 1.2369457 -221.87089 0 1456500 -221.87089 -221.87089 0.079131601 0.074099623 0.045392664 0.11790252 -221.87089 0 1456600 -221.87089 -221.87089 0.15425602 0.16334651 -0.033436073 0.33285764 -221.87089 0 1456700 -221.87089 -221.87089 -0.0023518396 -0.10576954 -0.081971111 0.18068513 -221.87089 0 1456800 -221.87089 -221.87089 -0.046925846 -0.030376961 -0.17354539 0.063144816 -221.87089 0 1456900 -221.87089 -221.87089 -0.0050412682 0.0058298218 -0.039228752 0.018275126 -221.87089 0 1457000 -221.87089 -221.87089 0.078164618 0.098132043 0.066688091 0.06967372 -221.87089 0 1457100 -221.87089 -221.87089 -2.6697592e-05 -0.00011676789 -0.00014443244 0.00018110756 -221.87089 0 1457200 -221.87089 -221.87089 -3.6622088e-05 -1.1297463e-05 -4.4802944e-05 -5.3765857e-05 -221.87089 0 1457300 -221.87089 -221.87089 3.715283e-07 4.0879922e-07 3.3866225e-07 3.6712342e-07 -221.87089 0 1457386 -221.87089 -221.87089 7.3360239e-09 3.088833e-08 2.8138214e-08 -3.7018473e-08 -221.87089 0 Loop time of 11.4976 on 1 procs for 1130 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.866451591 -221.870894876 -221.870894876 Force two-norm initial, final = 0.984557 1.24648e-10 Force max component initial, final = 0.891612 8.17339e-11 Final line search alpha, max atom move = 1 8.17339e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.972 | 9.972 | 9.972 | 0.0 | 86.73 Neigh | 0.28304 | 0.28304 | 0.28304 | 0.0 | 2.46 Comm | 0.36883 | 0.36883 | 0.36883 | 0.0 | 3.21 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.0022223 | 0.0022223 | 0.0022223 | 0.0 | 0.02 Other | | 0.8712 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1457386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457386 -221.77391 -221.77391 86.400295 -146.44415 13.110899 392.53414 -221.77391 0 1457400 -221.77739 -221.77739 -17.476616 -52.812831 -73.502023 73.885006 -221.77739 0 1457500 -221.778 -221.778 2.6793771 0.52442012 3.8121993 3.701512 -221.778 0 1457600 -221.77802 -221.77802 1.733539 0.56662624 2.544908 2.0890827 -221.77802 0 1457700 -221.77802 -221.77802 -0.15759919 -0.30322339 -0.15703531 -0.012538871 -221.77802 0 1457800 -221.77802 -221.77802 -0.24061385 -0.1102033 -0.28756163 -0.32407662 -221.77802 0 1457900 -221.77802 -221.77802 -0.012306506 -0.0111873 -0.046180006 0.020447788 -221.77802 0 1458000 -221.77802 -221.77802 0.035581458 0.059379498 0.024016857 0.02334802 -221.77802 0 1458100 -221.77802 -221.77802 0.00012526381 -0.00030629147 -0.00037975092 0.0010618338 -221.77802 0 1458140 -221.77802 -221.77802 0.0006372591 0.0041368146 -0.0031840888 0.00095905151 -221.77802 0 Loop time of 7.80498 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.773907334 -221.778018915 -221.778018915 Force two-norm initial, final = 0.949035 1.17596e-05 Force max component initial, final = 0.867042 9.14188e-06 Final line search alpha, max atom move = 1 9.14188e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6347 | 6.6347 | 6.6347 | 0.0 | 85.01 Neigh | 0.31554 | 0.31554 | 0.31554 | 0.0 | 4.04 Comm | 0.23234 | 0.23234 | 0.23234 | 0.0 | 2.98 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.02 Other | | 0.6207 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1458140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458140 -221.6903 -221.6903 91.561796 -122.95166 18.501657 379.1354 -221.6903 0 1458200 -221.69379 -221.69379 -0.52571473 -3.4758316 0.71202113 1.1866663 -221.69379 0 1458300 -221.69388 -221.69388 -0.51010412 -0.011146908 -0.50793837 -1.0112271 -221.69388 0 1458400 -221.69388 -221.69388 -0.10347179 -1.4262492 0.90354234 0.21229145 -221.69388 0 1458500 -221.69389 -221.69389 -0.039578088 1.1738154 -0.11691558 -1.1756341 -221.69389 0 1458600 -221.69389 -221.69389 -0.00089728264 2.1970984e-05 0.00094064901 -0.0036544679 -221.69389 0 1458700 -221.69389 -221.69389 0.0013755192 -0.0014233007 0.002117085 0.0034327733 -221.69389 0 1458767 -221.69389 -221.69389 -0.0046938174 -0.0055148561 -0.0032141698 -0.0053524262 -221.69389 0 Loop time of 6.5949 on 1 procs for 627 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.690296478 -221.693885601 -221.693885601 Force two-norm initial, final = 0.902208 1.87862e-05 Force max component initial, final = 0.837663 1.219e-05 Final line search alpha, max atom move = 1 1.219e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5865 | 5.5865 | 5.5865 | 0.0 | 84.71 Neigh | 0.37639 | 0.37639 | 0.37639 | 0.0 | 5.71 Comm | 0.18342 | 0.18342 | 0.18342 | 0.0 | 2.78 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.017455 | 0.017455 | 0.017455 | 0.0 | 0.26 Other | | 0.4309 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1458767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458767 -221.61855 -221.61855 79.55589 -107.36869 17.496906 328.53945 -221.61855 0 1458800 -221.62104 -221.62104 -3.1871219 -4.3734413 -3.715754 -1.4721702 -221.62104 0 1458900 -221.62121 -221.62121 0.51354816 -0.44167537 3.1119714 -1.1296515 -221.62121 0 1459000 -221.62121 -221.62121 0.16508154 1.1107199 -0.58094677 -0.034528465 -221.62121 0 1459100 -221.62121 -221.62121 0.10139261 0.13610298 0.1202238 0.047851059 -221.62121 0 1459200 -221.62121 -221.62121 -0.015002345 0.030404408 -0.065127475 -0.010283967 -221.62121 0 1459300 -221.62121 -221.62121 -2.3719937e-05 7.7530552e-05 3.0713277e-05 -0.00017940364 -221.62121 0 1459400 -221.62121 -221.62121 -1.7358265e-07 4.5422961e-07 -3.1929477e-07 -6.5568278e-07 -221.62121 0 1459500 -221.62121 -221.62121 4.3362337e-07 2.8844022e-07 5.2882754e-07 4.8360235e-07 -221.62121 0 1459600 -221.62121 -221.62121 -1.0351452e-08 -2.3722986e-08 -1.5513769e-08 8.1823974e-09 -221.62121 0 1459648 -221.62121 -221.62121 -6.3273265e-10 -4.0760234e-09 -4.6002107e-09 6.7780362e-09 -221.62121 0 Loop time of 9.05311 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.618546212 -221.621214056 -221.621214056 Force two-norm initial, final = 0.782409 2.24893e-11 Force max component initial, final = 0.726076 1.49785e-11 Final line search alpha, max atom move = 1 1.49785e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0397 | 8.0397 | 8.0397 | 0.0 | 88.81 Neigh | 0.31579 | 0.31579 | 0.31579 | 0.0 | 3.49 Comm | 0.19264 | 0.19264 | 0.19264 | 0.0 | 2.13 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.00 Modify | 0.0017421 | 0.0017421 | 0.0017421 | 0.0 | 0.02 Other | | 0.5029 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 93 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459648 -221.56031 -221.56031 65.021819 -87.20514 15.240484 267.03011 -221.56031 0 1459700 -221.56201 -221.56201 -0.23679146 -0.71768329 1.3916347 -1.3843258 -221.56201 0 1459800 -221.56207 -221.56207 -0.058332052 1.0768381 -0.94624949 -0.30558475 -221.56207 0 1459900 -221.56207 -221.56207 -0.038652308 -0.60370542 -0.013846652 0.50159515 -221.56207 0 1460000 -221.56207 -221.56207 -0.13325932 -0.3608696 0.18761289 -0.22652125 -221.56207 0 1460100 -221.56207 -221.56207 0.0011332681 -0.01312623 0.0031042378 0.013421796 -221.56207 0 1460200 -221.56207 -221.56207 0.00015619211 0.00018032731 0.00011191343 0.00017633559 -221.56207 0 1460300 -221.56207 -221.56207 1.0289323e-05 1.1154844e-05 8.1189189e-06 1.1594207e-05 -221.56207 0 1460400 -221.56207 -221.56207 3.9348354e-08 -3.723854e-07 4.9261933e-07 -2.1888599e-09 -221.56207 0 1460495 -221.56207 -221.56207 -6.2139828e-10 -3.2747922e-10 -6.9957278e-10 -8.3714284e-10 -221.56207 0 Loop time of 8.52946 on 1 procs for 847 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.560313595 -221.562067091 -221.562067091 Force two-norm initial, final = 0.635937 4.81228e-12 Force max component initial, final = 0.590284 1.85045e-12 Final line search alpha, max atom move = 1 1.85045e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4417 | 7.4417 | 7.4417 | 0.0 | 87.25 Neigh | 0.23144 | 0.23144 | 0.23144 | 0.0 | 2.71 Comm | 0.23433 | 0.23433 | 0.23433 | 0.0 | 2.75 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0016165 | 0.0016165 | 0.0016165 | 0.0 | 0.02 Other | | 0.6201 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460495 -221.51678 -221.51678 48.870384 -64.018287 12.166081 198.46336 -221.51678 0 1460500 -221.51742 -221.51742 -30.549159 27.885131 -80.916255 -38.616353 -221.51742 0 1460600 -221.51774 -221.51774 0.95464323 0.85948889 0.80452739 1.1999134 -221.51774 0 1460700 -221.51775 -221.51775 -0.0053138948 0.20704615 0.071828862 -0.29481669 -221.51775 0 1460800 -221.51775 -221.51775 -0.0010122234 0.01227628 -0.0066121536 -0.0087007971 -221.51775 0 1460878 -221.51775 -221.51775 0.00070602846 -0.0032869058 0.0053787227 2.6268414e-05 -221.51775 0 Loop time of 3.93418 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 = -221.516781206 -221.517750368 -221.517750368 Force two-norm initial, final = 0.472189 1.40192e-05 Force max component initial, final = 0.438803 1.18937e-05 Final line search alpha, max atom move = 1 1.18937e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2749 | 3.2749 | 3.2749 | 0.0 | 83.24 Neigh | 0.21573 | 0.21573 | 0.21573 | 0.0 | 5.48 Comm | 0.098488 | 0.098488 | 0.098488 | 0.0 | 2.50 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.02 Other | | 0.3441 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 58 Dangerous builds = 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 : 1460878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460878 -221.48949 -221.48949 30.702157 -49.605085 0.50433407 141.20722 -221.48949 0 1460900 -221.48987 -221.48987 -0.8465788 -1.9716155 -2.2498448 1.6817239 -221.48987 0 1461000 -221.48992 -221.48992 0.56067708 0.92748977 0.96514756 -0.21060607 -221.48992 0 1461100 -221.48992 -221.48992 0.66270464 0.07842585 0.87096272 1.0387253 -221.48992 0 1461200 -221.48992 -221.48992 0.064933457 -0.03316006 0.17062393 0.0573365 -221.48992 0 1461300 -221.48992 -221.48992 0.0054902496 0.024211696 -0.0012551868 -0.0064857599 -221.48992 0 1461400 -221.48992 -221.48992 -0.0021865038 -0.00050463284 -0.011376436 0.0053215572 -221.48992 0 1461500 -221.48992 -221.48992 -2.1282204e-05 -1.9221859e-05 -0.00018986943 0.00014524468 -221.48992 0 1461571 -221.48992 -221.48992 5.5594461e-06 6.3069805e-06 7.4904042e-06 2.8809537e-06 -221.48992 0 Loop time of 7.04707 on 1 procs for 693 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.489492343 -221.48991612 -221.48991612 Force two-norm initial, final = 0.336636 3.30887e-08 Force max component initial, final = 0.312258 1.65653e-08 Final line search alpha, max atom move = 1 1.65653e-08 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2079 | 6.2079 | 6.2079 | 0.0 | 88.09 Neigh | 0.15275 | 0.15275 | 0.15275 | 0.0 | 2.17 Comm | 0.16345 | 0.16345 | 0.16345 | 0.0 | 2.32 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0217 | 0.0217 | 0.0217 | 0.0 | 0.31 Other | | 0.5011 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461571 -221.47915 -221.47915 25.453157 -1.1356026 6.6646385 70.830435 -221.47915 0 1461600 -221.47926 -221.47926 2.0741156 0.64849942 3.35405 2.2197975 -221.47926 0 1461700 -221.47928 -221.47928 -0.015193354 0.059891949 -0.063456054 -0.042015957 -221.47928 0 1461800 -221.47928 -221.47928 0.069458719 0.052441522 -0.05910624 0.21504087 -221.47928 0 1461900 -221.47928 -221.47928 0.022576978 0.0022791336 0.018124854 0.047326947 -221.47928 0 1462000 -221.47928 -221.47928 7.8646591e-05 -0.0010181073 0.0013756104 -0.00012156327 -221.47928 0 1462100 -221.47928 -221.47928 5.3295429e-07 2.006009e-07 9.083159e-07 4.8994607e-07 -221.47928 0 1462200 -221.47928 -221.47928 4.1408408e-08 3.1895555e-08 1.6095469e-08 7.62342e-08 -221.47928 0 1462300 -221.47928 -221.47928 1.9829804e-08 2.5700536e-09 2.7032024e-08 2.9887335e-08 -221.47928 0 1462352 -221.47928 -221.47928 2.2410296e-08 2.5985336e-08 1.5330228e-08 2.5915325e-08 -221.47928 0 Loop time of 7.80524 on 1 procs for 781 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.479153594 -221.479276609 -221.479276609 Force two-norm initial, final = 0.160225 8.84488e-11 Force max component initial, final = 0.156646 5.74725e-11 Final line search alpha, max atom move = 1 5.74725e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9471 | 6.9471 | 6.9471 | 0.0 | 89.01 Neigh | 0.13932 | 0.13932 | 0.13932 | 0.0 | 1.78 Comm | 0.22675 | 0.22675 | 0.22675 | 0.0 | 2.91 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.021863 | 0.021863 | 0.021863 | 0.0 | 0.28 Other | | 0.47 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 39 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 : 1462352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462352 -221.48544 -221.48544 -6.6566596 8.8870195 -1.2869649 -27.570034 -221.48544 0 1462400 -221.48547 -221.48547 -0.66965924 0.39406454 -1.1620181 -1.2410242 -221.48547 0 1462500 -221.48547 -221.48547 0.28945206 0.84607971 -0.036114782 0.058391259 -221.48547 0 1462600 -221.48547 -221.48547 -0.063093959 0.25823401 0.24950301 -0.69701889 -221.48547 0 1462700 -221.48547 -221.48547 -0.12894182 0.25145254 -0.26482408 -0.37345392 -221.48547 0 1462800 -221.48547 -221.48547 -0.14303204 -0.17622532 -0.10041463 -0.15245618 -221.48547 0 1462900 -221.48547 -221.48547 0.00096328835 -0.0038911741 -0.0006033667 0.0073844058 -221.48547 0 1463000 -221.48547 -221.48547 1.6443761e-05 2.2670572e-05 3.342835e-05 -6.7676396e-06 -221.48547 0 1463100 -221.48547 -221.48547 -2.5570485e-07 -1.4919176e-06 9.5864054e-07 -2.3383748e-07 -221.48547 0 1463200 -221.48547 -221.48547 3.4505184e-09 2.5856013e-09 4.8483855e-09 2.9175685e-09 -221.48547 0 1463241 -221.48547 -221.48547 1.0122289e-09 3.5885724e-09 -3.2715208e-10 -2.2473362e-10 -221.48547 0 Loop time of 8.81367 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.485443682 -221.485472778 -221.485472778 Force two-norm initial, final = 0.066265 8.27213e-12 Force max component initial, final = 0.0609775 7.93671e-12 Final line search alpha, max atom move = 1 7.93671e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9031 | 7.9031 | 7.9031 | 0.0 | 89.67 Neigh | 0.070984 | 0.070984 | 0.070984 | 0.0 | 0.81 Comm | 0.20871 | 0.20871 | 0.20871 | 0.0 | 2.37 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.062695 | 0.062695 | 0.062695 | 0.0 | 0.71 Other | | 0.5679 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 1463241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463241 -221.50759 -221.50759 -17.022142 45.522522 0.1302408 -96.719189 -221.50759 0 1463300 -221.50783 -221.50783 -4.6330435 0.0026415135 -8.8034825 -5.0982895 -221.50783 0 1463400 -221.50783 -221.50783 -0.30571738 -0.474608 -0.07691762 -0.36562653 -221.50783 0 1463500 -221.50784 -221.50784 -0.73480781 -1.2457679 -0.81155729 -0.14709823 -221.50784 0 1463600 -221.50784 -221.50784 0.041766277 -0.057299765 0.045351877 0.13724672 -221.50784 0 1463700 -221.50784 -221.50784 -0.0023473368 -0.003160562 0.00037408943 -0.0042555379 -221.50784 0 1463800 -221.50784 -221.50784 -0.0037282866 -0.0031208518 -0.0049631452 -0.0031008626 -221.50784 0 1463885 -221.50784 -221.50784 2.8583203e-06 8.2563765e-06 3.2616395e-05 -3.229781e-05 -221.50784 0 Loop time of 6.47394 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.507591079 -221.507836457 -221.507836457 Force two-norm initial, final = 0.241298 1.2301e-07 Force max component initial, final = 0.213912 7.21339e-08 Final line search alpha, max atom move = 1 7.21339e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7557 | 5.7557 | 5.7557 | 0.0 | 88.91 Neigh | 0.10426 | 0.10426 | 0.10426 | 0.0 | 1.61 Comm | 0.1479 | 0.1479 | 0.1479 | 0.0 | 2.28 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.02 Other | | 0.4646 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 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 : 1463885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463885 -221.54604 -221.54604 -20.762931 85.530173 -3.5376994 -144.28127 -221.54604 0 1463900 -221.54659 -221.54659 -20.544654 -38.277655 -14.503286 -8.8530193 -221.54659 0 1464000 -221.54667 -221.54667 -0.27064157 -1.6452632 1.3738713 -0.5405328 -221.54667 0 1464100 -221.54667 -221.54667 0.30910326 0.10822659 -0.15594612 0.97502932 -221.54667 0 1464200 -221.54667 -221.54667 -0.44777428 -0.25906372 -0.75591978 -0.32833935 -221.54667 0 1464300 -221.54667 -221.54667 0.045186158 -0.099793115 0.2266332 0.0087183893 -221.54667 0 1464400 -221.54667 -221.54667 -3.6849727e-05 -0.00080759136 0.0019603705 -0.0012633284 -221.54667 0 1464500 -221.54667 -221.54667 5.4189244e-05 0.00017521599 0.00012562911 -0.00013827737 -221.54667 0 1464554 -221.54667 -221.54667 -4.3174518e-06 -9.5770782e-07 -4.3396446e-06 -7.6550028e-06 -221.54667 0 Loop time of 6.71498 on 1 procs for 669 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.546043374 -221.546669198 -221.546669198 Force two-norm initial, final = 0.379498 1.97946e-08 Force max component initial, final = 0.319084 1.69304e-08 Final line search alpha, max atom move = 1 1.69304e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8199 | 5.8199 | 5.8199 | 0.0 | 86.67 Neigh | 0.1978 | 0.1978 | 0.1978 | 0.0 | 2.95 Comm | 0.20668 | 0.20668 | 0.20668 | 0.0 | 3.08 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0013425 | 0.0013425 | 0.0013425 | 0.0 | 0.02 Other | | 0.4891 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1464554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464554 -221.60026 -221.60026 -57.959211 85.854026 -23.508657 -236.223 -221.60026 0 1464600 -221.60172 -221.60172 -0.087804511 -0.88133847 -0.5734417 1.1913666 -221.60172 0 1464700 -221.60177 -221.60177 0.3372021 0.83618926 -0.22683507 0.40225211 -221.60177 0 1464800 -221.60177 -221.60177 -0.37272361 -0.6995673 -0.46518625 0.046582728 -221.60177 0 1464900 -221.60177 -221.60177 0.39954894 0.44123574 0.51463499 0.24277609 -221.60177 0 1465000 -221.60177 -221.60177 0.19596428 0.080906994 0.084510285 0.42247556 -221.60177 0 1465100 -221.60177 -221.60177 0.12644549 0.019708348 0.014920487 0.34470765 -221.60177 0 1465200 -221.60177 -221.60177 0.12630931 0.041221675 0.045258341 0.29244792 -221.60177 0 1465300 -221.60177 -221.60177 -0.23265599 -0.33502156 -0.31923759 -0.043708823 -221.60177 0 1465400 -221.60177 -221.60177 0.089603302 0.044144657 0.10462823 0.12003701 -221.60177 0 1465500 -221.60177 -221.60177 -0.00017799478 -0.0003609903 -0.00036287545 0.00018988142 -221.60177 0 1465600 -221.60177 -221.60177 2.74841e-05 9.8135728e-05 6.942546e-05 -8.5108888e-05 -221.60177 0 1465700 -221.60177 -221.60177 1.878785e-09 2.3176617e-10 7.4903681e-09 -2.0857792e-09 -221.60177 0 1465776 -221.60177 -221.60177 -3.0944656e-09 -5.2984357e-10 -5.1112043e-09 -3.642349e-09 -221.60177 0 Loop time of 12.2033 on 1 procs for 1222 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.600259878 -221.601769457 -221.601769457 Force two-norm initial, final = 0.570357 1.51561e-11 Force max component initial, final = 0.522373 1.13013e-11 Final line search alpha, max atom move = 1 1.13013e-11 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.833 | 10.833 | 10.833 | 0.0 | 88.77 Neigh | 0.26091 | 0.26091 | 0.26091 | 0.0 | 2.14 Comm | 0.29813 | 0.29813 | 0.29813 | 0.0 | 2.44 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.002368 | 0.002368 | 0.002368 | 0.0 | 0.02 Other | | 0.8087 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1465776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465776 -221.6696 -221.6696 -86.759046 85.448672 -27.090414 -318.6354 -221.6696 0 1465800 -221.67183 -221.67183 11.513066 4.0198361 11.622226 18.897135 -221.67183 0 1465900 -221.67205 -221.67205 -3.1584453 1.2090024 -2.4159647 -8.2683736 -221.67205 0 1466000 -221.6721 -221.6721 -0.43564971 -0.29999877 -1.0522077 0.045257314 -221.6721 0 1466100 -221.6721 -221.6721 -0.17388824 -0.12807812 -0.36536105 -0.028225566 -221.6721 0 1466200 -221.6721 -221.6721 -0.0022936017 0.006635706 0.011698843 -0.025215354 -221.6721 0 1466300 -221.6721 -221.6721 0.00085053178 0.015975221 -0.016098106 0.0026744803 -221.6721 0 1466400 -221.6721 -221.6721 1.2002308e-05 0.00019418473 3.705518e-05 -0.00019523298 -221.6721 0 1466500 -221.6721 -221.6721 -1.0228801e-06 -1.4072485e-06 -6.5095791e-07 -1.0104339e-06 -221.6721 0 1466600 -221.6721 -221.6721 1.5819862e-09 -2.1091889e-09 2.6683045e-09 4.1868429e-09 -221.6721 0 1466693 -221.6721 -221.6721 -2.8998029e-09 -4.0217662e-09 -6.232572e-09 1.5549294e-09 -221.6721 0 Loop time of 9.6187 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.669595042 -221.672099043 -221.672099043 Force two-norm initial, final = 0.746748 2.02349e-11 Force max component initial, final = 0.704482 1.37771e-11 Final line search alpha, max atom move = 1 1.37771e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1407 | 8.1407 | 8.1407 | 0.0 | 84.63 Neigh | 0.66918 | 0.66918 | 0.66918 | 0.0 | 6.96 Comm | 0.12399 | 0.12399 | 0.12399 | 0.0 | 1.29 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0018616 | 0.0018616 | 0.0018616 | 0.0 | 0.02 Other | | 0.6826 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 170 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 : 1466693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466693 -221.75117 -221.75117 -84.252209 108.59844 -17.396183 -343.95888 -221.75117 0 1466700 -221.75332 -221.75332 13.959123 12.282895 18.268502 11.325972 -221.75332 0 1466800 -221.75434 -221.75434 -3.6936319 0.81134989 -19.747588 7.855342 -221.75434 0 1466900 -221.75435 -221.75435 -0.17255455 -0.091443122 -0.09624727 -0.32997326 -221.75435 0 1467000 -221.75435 -221.75435 -0.21649244 -0.68070928 -0.18615704 0.21738899 -221.75435 0 1467100 -221.75435 -221.75435 0.0011626964 -0.0067402602 0.0014651585 0.0087631911 -221.75435 0 1467200 -221.75435 -221.75435 4.4571159e-05 0.0020599994 -0.0044366017 0.0025103158 -221.75435 0 1467300 -221.75435 -221.75435 0.00022770983 -0.00063191385 0.00014623627 0.0011688071 -221.75435 0 1467400 -221.75435 -221.75435 5.1234096e-06 5.015892e-06 2.5677979e-06 7.7865389e-06 -221.75435 0 1467500 -221.75435 -221.75435 2.0112224e-08 7.7900932e-08 -5.986266e-08 4.22984e-08 -221.75435 0 1467587 -221.75435 -221.75435 2.5593928e-10 5.2820341e-09 3.1843788e-10 -4.8326541e-09 -221.75435 0 Loop time of 9.15317 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 = -221.751165914 -221.754353795 -221.754353795 Force two-norm initial, final = 0.816255 1.77655e-11 Force max component initial, final = 0.760262 1.167e-11 Final line search alpha, max atom move = 1 1.167e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7492 | 7.7492 | 7.7492 | 0.0 | 84.66 Neigh | 0.32121 | 0.32121 | 0.32121 | 0.0 | 3.51 Comm | 0.29531 | 0.29531 | 0.29531 | 0.0 | 3.23 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0017798 | 0.0017798 | 0.0017798 | 0.0 | 0.02 Other | | 0.7855 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1467587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467587 -221.84181 -221.84181 -92.152428 118.1708 -16.993445 -377.63464 -221.84181 0 1467600 -221.84501 -221.84501 9.5316597 18.056613 -17.446837 27.985204 -221.84501 0 1467700 -221.84573 -221.84573 0.34925343 -0.42022333 -6.0168364 7.48482 -221.84573 0 1467800 -221.84575 -221.84575 -0.22625865 -0.11061829 -0.31799395 -0.25016371 -221.84575 0 1467900 -221.84575 -221.84575 -0.28141518 0.85219277 -0.1156679 -1.5807704 -221.84575 0 1468000 -221.84575 -221.84575 -0.0033412243 0.058384106 0.049884221 -0.118292 -221.84575 0 1468067 -221.84575 -221.84575 9.7459697e-05 9.6260515e-05 8.4713663e-05 0.00011140491 -221.84575 0 Loop time of 5.04003 on 1 procs for 480 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.841809289 -221.845749811 -221.845749811 Force two-norm initial, final = 0.895469 8.71791e-07 Force max component initial, final = 0.83447 2.46201e-07 Final line search alpha, max atom move = 1 2.46201e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1142 | 4.1142 | 4.1142 | 0.0 | 81.63 Neigh | 0.4359 | 0.4359 | 0.4359 | 0.0 | 8.65 Comm | 0.11671 | 0.11671 | 0.11671 | 0.0 | 2.32 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.00 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.02 Other | | 0.3722 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1468067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468067 -221.93789 -221.93789 -95.918601 120.95073 -14.613797 -394.09274 -221.93789 0 1468100 -221.94193 -221.94193 -17.822368 -36.13036 5.3535485 -22.690291 -221.94193 0 1468200 -221.94227 -221.94227 -0.43913835 -13.369567 -0.38652484 12.438677 -221.94227 0 1468300 -221.94229 -221.94229 -0.27641705 0.055327867 -0.71349735 -0.17108166 -221.94229 0 1468400 -221.94229 -221.94229 -0.097412737 -0.32598218 -0.44703558 0.48077955 -221.94229 0 1468500 -221.94229 -221.94229 0.23732779 0.28712094 0.22476258 0.20009983 -221.94229 0 1468600 -221.94229 -221.94229 -8.0481881e-05 -0.001474875 -0.00044295172 0.0016763811 -221.94229 0 1468700 -221.94229 -221.94229 -0.0002264559 -8.1931073e-05 -0.00040878166 -0.00018865498 -221.94229 0 1468702 -221.94229 -221.94229 2.2318723e-06 -2.8934583e-05 -1.0937109e-06 3.6723911e-05 -221.94229 0 Loop time of 6.6596 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.937888983 -221.942291888 -221.942291888 Force two-norm initial, final = 0.932938 1.53043e-07 Force max component initial, final = 0.870583 8.11367e-08 Final line search alpha, max atom move = 1 8.11367e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4201 | 5.4201 | 5.4201 | 0.0 | 81.39 Neigh | 0.4748 | 0.4748 | 0.4748 | 0.0 | 7.13 Comm | 0.33537 | 0.33537 | 0.33537 | 0.0 | 5.04 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.02 Other | | 0.4279 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468702 -222.03483 -222.03483 -81.562419 144.31792 -5.3374347 -383.66775 -222.03483 0 1468800 -222.03906 -222.03906 -3.1239081 -1.6746354 -5.6659164 -2.0311724 -222.03906 0 1468900 -222.03912 -222.03912 -0.61171293 1.0094059 -2.2435983 -0.6009464 -222.03912 0 1469000 -222.03912 -222.03912 0.2135485 1.7666898 -0.15674645 -0.96929789 -222.03912 0 1469100 -222.03912 -222.03912 -0.31923729 -0.28835281 -0.30195958 -0.36739948 -222.03912 0 1469200 -222.03912 -222.03912 0.22136022 0.4349361 0.092923299 0.13622126 -222.03912 0 1469300 -222.03912 -222.03912 -0.0025401505 -0.026699011 -0.048494872 0.067573432 -222.03912 0 1469400 -222.03912 -222.03912 0.011081856 0.014212002 -0.056945986 0.075979553 -222.03912 0 1469500 -222.03912 -222.03912 4.2940186e-05 0.00010922487 -4.1489354e-07 2.0010577e-05 -222.03912 0 1469507 -222.03912 -222.03912 -8.6167649e-05 0.00022177747 -0.00038220189 -9.8078532e-05 -222.03912 0 Loop time of 8.30654 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.034826123 -222.039123817 -222.039123817 Force two-norm initial, final = 0.926555 1.04814e-06 Force max component initial, final = 0.847302 8.43927e-07 Final line search alpha, max atom move = 1 8.43927e-07 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1349 | 7.1349 | 7.1349 | 0.0 | 85.89 Neigh | 0.39242 | 0.39242 | 0.39242 | 0.0 | 4.72 Comm | 0.25581 | 0.25581 | 0.25581 | 0.0 | 3.08 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.001507 | 0.001507 | 0.001507 | 0.0 | 0.02 Other | | 0.5217 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 126 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469507 -222.12536 -222.12536 -87.80254 97.166997 -2.4074245 -358.16719 -222.12536 0 1469600 -222.12915 -222.12915 4.2576987 3.3617861 5.5426636 3.8686464 -222.12915 0 1469700 -222.12918 -222.12918 -0.21639242 -0.78895793 0.88977926 -0.74999858 -222.12918 0 1469800 -222.12918 -222.12918 0.31433386 0.14515234 0.4478353 0.35001394 -222.12918 0 1469900 -222.12918 -222.12918 -0.02728264 -0.00068815462 -0.062348328 -0.018811437 -222.12918 0 1470000 -222.12918 -222.12918 0.00042793899 0.0013318137 0.0010783636 -0.0011263603 -222.12918 0 1470023 -222.12918 -222.12918 -0.00010593422 -0.00062627455 0.00068595145 -0.00037747956 -222.12918 0 Loop time of 5.46177 on 1 procs for 516 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.12536158 -222.129184596 -222.129184596 Force two-norm initial, final = 0.840331 4.03689e-06 Force max component initial, final = 0.790786 1.51421e-06 Final line search alpha, max atom move = 1 1.51421e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5654 | 4.5654 | 4.5654 | 0.0 | 83.59 Neigh | 0.31491 | 0.31491 | 0.31491 | 0.0 | 5.77 Comm | 0.24416 | 0.24416 | 0.24416 | 0.0 | 4.47 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.02 Other | | 0.3362 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470023 -222.2015 -222.2015 -72.650557 72.126927 8.7278781 -298.80648 -222.2015 0 1470100 -222.20436 -222.20436 1.5263303 9.8966681 -6.5897866 1.2721095 -222.20436 0 1470200 -222.20439 -222.20439 0.43296463 -0.52264192 0.85831616 0.96321966 -222.20439 0 1470300 -222.20439 -222.20439 0.43791844 1.1166817 0.58743114 -0.3903575 -222.20439 0 1470400 -222.20439 -222.20439 0.031810944 0.0041678316 0.011478319 0.07978668 -222.20439 0 1470500 -222.20439 -222.20439 0.0020026219 -0.017785695 0.025701776 -0.0019082151 -222.20439 0 1470600 -222.20439 -222.20439 -3.9618671e-05 -0.00096622051 -0.00072873717 0.0015761017 -222.20439 0 1470700 -222.20439 -222.20439 -1.8760056e-06 4.8464957e-05 -5.2831116e-05 -1.2618584e-06 -222.20439 0 1470800 -222.20439 -222.20439 6.0339681e-07 6.3048686e-07 7.2113587e-07 4.585677e-07 -222.20439 0 1470898 -222.20439 -222.20439 -6.6970378e-09 -1.410215e-08 3.5641691e-08 -4.1630655e-08 -222.20439 0 Loop time of 8.89697 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 = -222.201496447 -222.204392677 -222.204392677 Force two-norm initial, final = 0.696899 1.29489e-10 Force max component initial, final = 0.659557 9.19033e-11 Final line search alpha, max atom move = 1 9.19033e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7127 | 7.7127 | 7.7127 | 0.0 | 86.69 Neigh | 0.24781 | 0.24781 | 0.24781 | 0.0 | 2.79 Comm | 0.2489 | 0.2489 | 0.2489 | 0.0 | 2.80 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.022107 | 0.022107 | 0.022107 | 0.0 | 0.25 Other | | 0.6652 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1470898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470898 -222.25656 -222.25656 -51.923786 36.548472 22.678232 -214.99806 -222.25656 0 1470900 -222.25664 -222.25664 -28.672259 -40.658839 -40.252458 -5.1054815 -222.25664 0 1471000 -222.25803 -222.25803 -9.3237782 -4.373338 -4.0181774 -19.579819 -222.25803 0 1471100 -222.25809 -222.25809 -2.8240857 -3.3708037 -0.20188627 -4.899567 -222.25809 0 1471200 -222.2581 -222.2581 -0.24427692 -0.25397618 -1.0791501 0.60029549 -222.2581 0 1471300 -222.2581 -222.2581 -0.015433066 0.0080502648 -0.018055476 -0.036293988 -222.2581 0 1471400 -222.2581 -222.2581 0.00030416352 0.00028272692 -0.001944781 0.0025745446 -222.2581 0 1471500 -222.2581 -222.2581 4.685571e-05 -1.1860918e-05 -2.6590391e-05 0.00017901844 -222.2581 0 1471600 -222.2581 -222.2581 8.96211e-06 1.5758836e-05 2.9561881e-05 -1.8434386e-05 -222.2581 0 1471692 -222.2581 -222.2581 1.3324611e-08 -1.9416789e-08 3.4460491e-08 2.4930131e-08 -222.2581 0 Loop time of 8.50136 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 = -222.256557697 -222.2580984 -222.2580984 Force two-norm initial, final = 0.49735 1.21346e-10 Force max component initial, final = 0.474454 7.60327e-11 Final line search alpha, max atom move = 1 7.60327e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0279 | 7.0279 | 7.0279 | 0.0 | 82.67 Neigh | 0.7192 | 0.7192 | 0.7192 | 0.0 | 8.46 Comm | 0.18257 | 0.18257 | 0.18257 | 0.0 | 2.15 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.06264 | 0.06264 | 0.06264 | 0.0 | 0.74 Other | | 0.5089 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 203 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 : 1471692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471692 -222.28535 -222.28535 -27.269091 -9.1030654 37.964468 -110.66867 -222.28535 0 1471700 -222.28562 -222.28562 -4.0795556 2.4789958 -5.4342902 -9.2833725 -222.28562 0 1471800 -222.28574 -222.28574 0.21259836 0.74240399 -2.9165195 2.8119106 -222.28574 0 1471900 -222.28575 -222.28575 -2.2587291 -2.265303 -2.4522178 -2.0586664 -222.28575 0 1472000 -222.28576 -222.28576 0.088130775 0.084421877 -0.10401825 0.2839887 -222.28576 0 1472100 -222.28576 -222.28576 0.032386647 0.027231383 0.024861451 0.045067107 -222.28576 0 1472200 -222.28576 -222.28576 0.036407552 0.055862242 0.086582725 -0.033222309 -222.28576 0 1472300 -222.28576 -222.28576 -0.0017545588 0.0067148502 0.0072962982 -0.019274825 -222.28576 0 1472400 -222.28576 -222.28576 -0.00027761265 0.0013357564 0.0043185834 -0.0064871778 -222.28576 0 1472500 -222.28576 -222.28576 -1.2604643e-05 -1.4063149e-05 -1.1631914e-05 -1.2118865e-05 -222.28576 0 1472600 -222.28576 -222.28576 -5.6515396e-10 2.4200497e-09 -7.6521216e-09 3.53661e-09 -222.28576 0 1472700 -222.28576 -222.28576 -3.0817032e-09 3.3249572e-09 -9.8273981e-09 -2.7426688e-09 -222.28576 0 1472800 -222.28576 -222.28576 2.0258834e-10 2.4126154e-10 4.8875336e-10 -1.2224989e-10 -222.28576 0 Loop time of 11.0973 on 1 procs for 1108 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.285352733 -222.285755295 -222.285755295 Force two-norm initial, final = 0.266116 2.27791e-12 Force max component initial, final = 0.244179 1.07825e-12 Final line search alpha, max atom move = 1 1.07825e-12 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6838 | 9.6838 | 9.6838 | 0.0 | 87.26 Neigh | 0.3306 | 0.3306 | 0.3306 | 0.0 | 2.98 Comm | 0.31829 | 0.31829 | 0.31829 | 0.0 | 2.87 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0021255 | 0.0021255 | 0.0021255 | 0.0 | 0.02 Other | | 0.7621 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 72 Dangerous builds = 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 : 1472800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472800 -222.28449 -222.28449 -6.0418464 -62.545824 41.180927 3.2393578 -222.28449 0 1472900 -222.28452 -222.28452 -0.28889044 -1.0660472 0.46982269 -0.27044677 -222.28452 0 1473000 -222.28452 -222.28452 0.36861262 -0.13610157 -0.026451284 1.2683907 -222.28452 0 1473100 -222.28452 -222.28452 -0.073497241 -0.23319344 0.37935148 -0.36664977 -222.28452 0 1473200 -222.28452 -222.28452 -0.043797488 0.086853101 -0.096904329 -0.12134124 -222.28452 0 1473300 -222.28452 -222.28452 -0.0010262528 -0.0025899321 -0.0019596897 0.0014708633 -222.28452 0 1473357 -222.28452 -222.28452 2.2313384e-06 -1.7358997e-05 -6.2762435e-05 8.6815447e-05 -222.28452 0 Loop time of 5.54658 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.284485218 -222.284524088 -222.284524088 Force two-norm initial, final = 0.166165 5.19349e-07 Force max component initial, final = 0.137991 1.91531e-07 Final line search alpha, max atom move = 1 1.91531e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.965 | 4.965 | 4.965 | 0.0 | 89.51 Neigh | 0.08752 | 0.08752 | 0.08752 | 0.0 | 1.58 Comm | 0.078675 | 0.078675 | 0.078675 | 0.0 | 1.42 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.02 Other | | 0.4142 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 16 Dangerous builds = 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 : 1473357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473357 -222.25593 -222.25593 13.929023 -121.65808 67.732932 95.712218 -222.25593 0 1473400 -222.2563 -222.2563 2.6979052 -0.66332063 1.2064642 7.550572 -222.2563 0 1473500 -222.2563 -222.2563 1.7145383 3.5701949 2.0401011 -0.46668094 -222.2563 0 1473600 -222.25631 -222.25631 1.8635872 3.1387578 0.52898362 1.9230202 -222.25631 0 1473700 -222.25631 -222.25631 -0.00042027831 -0.021934919 -0.0072297759 0.02790386 -222.25631 0 1473800 -222.25631 -222.25631 1.5294052e-05 2.3344545e-05 -5.0098228e-06 2.7547433e-05 -222.25631 0 1473900 -222.25631 -222.25631 4.7993115e-07 -6.9606416e-06 7.8499513e-06 5.5048375e-07 -222.25631 0 1474000 -222.25631 -222.25631 4.9255633e-07 7.2663655e-07 5.7946123e-07 1.7157121e-07 -222.25631 0 1474100 -222.25631 -222.25631 -1.7076848e-10 1.7017441e-09 -2.1301696e-10 -2.0010326e-09 -222.25631 0 1474200 -222.25631 -222.25631 -9.7389492e-09 -6.4058455e-09 -1.3743114e-08 -9.067888e-09 -222.25631 0 1474259 -222.25631 -222.25631 -1.1583128e-09 -6.4149478e-10 -3.3951534e-11 -2.799492e-09 -222.25631 0 Loop time of 9.03789 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.255932887 -222.256307835 -222.256307835 Force two-norm initial, final = 0.377589 6.97095e-12 Force max component initial, final = 0.268403 6.1758e-12 Final line search alpha, max atom move = 1 6.1758e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9581 | 7.9581 | 7.9581 | 0.0 | 88.05 Neigh | 0.11219 | 0.11219 | 0.11219 | 0.0 | 1.24 Comm | 0.23536 | 0.23536 | 0.23536 | 0.0 | 2.60 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0017481 | 0.0017481 | 0.0017481 | 0.0 | 0.02 Other | | 0.7302 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1474259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474259 -222.20609 -222.20609 41.944692 -154.21156 75.863992 204.18165 -222.20609 0 1474300 -222.20732 -222.20732 8.515096 10.135992 3.1025609 12.306735 -222.20732 0 1474400 -222.2074 -222.2074 2.1577262 -0.37847365 1.7537494 5.0979027 -222.2074 0 1474500 -222.20741 -222.20741 -0.76238174 -0.64419479 -1.2197079 -0.42324248 -222.20741 0 1474600 -222.20741 -222.20741 0.30565529 0.00032244938 0.20776412 0.7088793 -222.20741 0 1474700 -222.20741 -222.20741 0.045607454 0.05101077 0.066194831 0.019616761 -222.20741 0 1474800 -222.20741 -222.20741 0.020710898 0.0076864897 0.001658238 0.052787966 -222.20741 0 1474900 -222.20741 -222.20741 -0.0023814734 -0.001543706 -0.0049370935 -0.00066362067 -222.20741 0 1475000 -222.20741 -222.20741 -0.00096724982 -0.0015242388 -0.0015180937 0.00014058307 -222.20741 0 1475085 -222.20741 -222.20741 -6.7959298e-09 8.4608301e-09 -2.7183888e-08 -1.6647316e-09 -222.20741 0 Loop time of 8.36129 on 1 procs for 826 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.206087892 -222.207407299 -222.207407299 Force two-norm initial, final = 0.599091 3.6595e-10 Force max component initial, final = 0.450485 6.93171e-11 Final line search alpha, max atom move = 1 6.93171e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.244 | 7.244 | 7.244 | 0.0 | 86.64 Neigh | 0.2428 | 0.2428 | 0.2428 | 0.0 | 2.90 Comm | 0.24238 | 0.24238 | 0.24238 | 0.0 | 2.90 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.02 Other | | 0.6302 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475085 -222.14193 -222.14193 78.076555 -141.03326 84.528032 290.73489 -222.14193 0 1475100 -222.1438 -222.1438 -39.786112 -57.349888 -70.405136 8.3966881 -222.1438 0 1475200 -222.14418 -222.14418 4.4729907 -3.4372439 3.5175611 13.338655 -222.14418 0 1475300 -222.1442 -222.1442 0.29583658 1.7679143 0.084732465 -0.96513699 -222.1442 0 1475400 -222.1442 -222.1442 0.1204335 0.24320046 0.34311094 -0.2250109 -222.1442 0 1475500 -222.1442 -222.1442 -0.0016959286 0.11270024 0.082673896 -0.20046192 -222.1442 0 1475600 -222.1442 -222.1442 -0.012983111 0.057762122 -0.032938834 -0.063772621 -222.1442 0 1475700 -222.1442 -222.1442 0.018663091 0.0038113893 0.051490551 0.00068733171 -222.1442 0 1475800 -222.1442 -222.1442 0.0013892019 -0.0016871982 0.021828723 -0.015973919 -222.1442 0 1475900 -222.1442 -222.1442 2.6057199e-05 0.00013242252 -0.0001141384 5.9887482e-05 -222.1442 0 1476000 -222.1442 -222.1442 4.0652966e-08 2.8245725e-08 6.6530244e-08 2.7182928e-08 -222.1442 0 1476047 -222.1442 -222.1442 5.7409406e-09 2.0408109e-08 -3.724997e-08 3.4064682e-08 -222.1442 0 Loop time of 9.88634 on 1 procs for 962 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.141928299 -222.144200377 -222.144200377 Force two-norm initial, final = 0.751427 1.21105e-10 Force max component initial, final = 0.641518 8.21973e-11 Final line search alpha, max atom move = 1 8.21973e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6398 | 8.6398 | 8.6398 | 0.0 | 87.39 Neigh | 0.39971 | 0.39971 | 0.39971 | 0.0 | 4.04 Comm | 0.2168 | 0.2168 | 0.2168 | 0.0 | 2.19 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.038486 | 0.038486 | 0.038486 | 0.0 | 0.39 Other | | 0.5913 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476047 -222.19473 -222.19473 -51.22244 -1.1031618 53.867794 -206.43195 -222.19473 0 1476100 -222.19595 -222.19595 -4.0431773 3.359165 0.54807293 -16.03677 -222.19595 0 1476200 -222.196 -222.196 -0.96652027 -2.270752 0.84861038 -1.4774192 -222.196 0 1476300 -222.196 -222.196 -0.57598757 -0.90805133 -0.92821152 0.10830015 -222.196 0 1476400 -222.196 -222.196 0.19571151 -0.83703807 -0.092258585 1.5164312 -222.196 0 1476500 -222.196 -222.196 -0.028557032 -0.05462085 -0.07013572 0.039085472 -222.196 0 1476600 -222.196 -222.196 -0.00063135368 0.0011703086 0.0047380246 -0.0078023942 -222.196 0 1476700 -222.196 -222.196 0.024121006 0.029000328 0.023291999 0.020070693 -222.196 0 1476800 -222.196 -222.196 -7.0160801e-08 -1.1026143e-06 1.2880115e-06 -3.9587966e-07 -222.196 0 1476889 -222.196 -222.196 -2.5635005e-09 -1.0865271e-08 -6.5836707e-09 9.75844e-09 -222.196 0 Loop time of 8.61999 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.194729952 -222.196000184 -222.196000184 Force two-norm initial, final = 0.483343 4.01632e-11 Force max component initial, final = 0.455592 2.39761e-11 Final line search alpha, max atom move = 1 2.39761e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2528 | 7.2528 | 7.2528 | 0.0 | 84.14 Neigh | 0.31273 | 0.31273 | 0.31273 | 0.0 | 3.63 Comm | 0.2523 | 0.2523 | 0.2523 | 0.0 | 2.93 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.021987 | 0.021987 | 0.021987 | 0.0 | 0.26 Other | | 0.7799 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 101 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476889 -222.1296 -222.1296 65.712738 -162.56899 86.812709 272.8945 -222.1296 0 1476900 -222.1313 -222.1313 -7.5037724 -8.1942063 -6.0079644 -8.3091464 -222.1313 0 1477000 -222.13173 -222.13173 -4.5045903 -2.2208017 -3.5490992 -7.74387 -222.13173 0 1477100 -222.13175 -222.13175 0.17268887 0.19579962 -1.0536281 1.3758951 -222.13175 0 1477200 -222.13175 -222.13175 0.020101349 0.27553699 0.60026414 -0.81549708 -222.13175 0 1477300 -222.13175 -222.13175 -0.073070191 -0.022166959 -0.18687575 -0.010167868 -222.13175 0 1477400 -222.13175 -222.13175 -0.0055792902 -0.0014191296 -0.0067285178 -0.0085902233 -222.13175 0 1477500 -222.13175 -222.13175 0.010848636 0.0086000097 0.042288334 -0.018342435 -222.13175 0 1477600 -222.13175 -222.13175 0.0019269213 0.0018309039 0.0019655254 0.0019843346 -222.13175 0 1477700 -222.13175 -222.13175 3.9533004e-06 1.2410947e-05 1.2285386e-05 -1.2836432e-05 -222.13175 0 1477800 -222.13175 -222.13175 4.6989971e-08 5.4208814e-08 4.2459399e-08 4.4301701e-08 -222.13175 0 1477900 -222.13175 -222.13175 2.252551e-08 1.3394955e-08 2.2318754e-08 3.1862823e-08 -222.13175 0 1478000 -222.13175 -222.13175 3.6358701e-09 -2.4415725e-09 2.1347106e-08 -7.9979237e-09 -222.13175 0 1478058 -222.13175 -222.13175 5.9739148e-11 7.8049386e-10 7.9608249e-10 -1.3973589e-09 -222.13175 0 Loop time of 12.0379 on 1 procs for 1169 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.129602797 -222.131746108 -222.131746108 Force two-norm initial, final = 0.740992 4.91926e-12 Force max component initial, final = 0.602189 3.08314e-12 Final line search alpha, max atom move = 1 3.08314e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.43 | 10.43 | 10.43 | 0.0 | 86.64 Neigh | 0.44835 | 0.44835 | 0.44835 | 0.0 | 3.72 Comm | 0.29519 | 0.29519 | 0.29519 | 0.0 | 2.45 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0022132 | 0.0022132 | 0.0022132 | 0.0 | 0.02 Other | | 0.8617 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 128 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 : 1478058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478058 -222.06223 -222.06223 69.762325 -157.76939 80.782726 286.27363 -222.06223 0 1478100 -222.06443 -222.06443 2.9707824 -8.9958056 -12.303153 30.211306 -222.06443 0 1478200 -222.06452 -222.06452 -0.13360289 -0.17936448 -0.18654237 -0.034901812 -222.06452 0 1478300 -222.06452 -222.06452 0.083716433 0.10199756 0.12150874 0.027643001 -222.06452 0 1478400 -222.06452 -222.06452 0.13725225 0.29773123 0.051998919 0.062026601 -222.06452 0 1478500 -222.06452 -222.06452 0.0025472705 0.015699591 -0.0051400333 -0.0029177464 -222.06452 0 1478600 -222.06452 -222.06452 -0.00024638864 -0.00032974912 0.00044084725 -0.00085026405 -222.06452 0 1478700 -222.06452 -222.06452 -0.0005921422 -0.0010895508 -0.00035459128 -0.00033228452 -222.06452 0 1478759 -222.06452 -222.06452 1.0657462e-05 1.4036532e-05 1.2303863e-06 1.6705467e-05 -222.06452 0 Loop time of 7.24112 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.062234547 -222.064524723 -222.064524723 Force two-norm initial, final = 0.758271 6.98254e-08 Force max component initial, final = 0.631822 3.68657e-08 Final line search alpha, max atom move = 1 3.68657e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3444 | 6.3444 | 6.3444 | 0.0 | 87.62 Neigh | 0.25211 | 0.25211 | 0.25211 | 0.0 | 3.48 Comm | 0.14486 | 0.14486 | 0.14486 | 0.0 | 2.00 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 0.02 Other | | 0.4982 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 88 Dangerous builds = 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 : 1478759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478759 -221.99825 -221.99825 67.36369 -143.35696 71.318489 274.12954 -221.99825 0 1478800 -222.0002 -222.0002 -8.9417058 5.0358778 -22.727927 -9.1330679 -222.0002 0 1478900 -222.0003 -222.0003 -1.1332585 -5.5097006 -0.23714253 2.3470676 -222.0003 0 1479000 -222.0003 -222.0003 -0.14670915 -1.1047566 0.2094493 0.45517983 -222.0003 0 1479100 -222.0003 -222.0003 0.4337957 -0.042226004 0.37432178 0.96929133 -222.0003 0 1479200 -222.0003 -222.0003 0.0047550126 -0.012455725 0.026118368 0.0006023956 -222.0003 0 1479288 -222.0003 -222.0003 -0.00065239851 2.2354705e-05 -0.0015688777 -0.00041067252 -222.0003 0 Loop time of 5.52093 on 1 procs for 529 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.998248033 -222.000304916 -222.000304916 Force two-norm initial, final = 0.715286 3.59466e-06 Force max component initial, final = 0.605134 3.4635e-06 Final line search alpha, max atom move = 1 3.4635e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8274 | 4.8274 | 4.8274 | 0.0 | 87.44 Neigh | 0.28969 | 0.28969 | 0.28969 | 0.0 | 5.25 Comm | 0.15805 | 0.15805 | 0.15805 | 0.0 | 2.86 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.02 Other | | 0.2445 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479288 -221.94205 -221.94205 59.910679 -121.71294 59.541286 241.90369 -221.94205 0 1479300 -221.94331 -221.94331 6.6482267 10.109864 3.0129463 6.8218697 -221.94331 0 1479400 -221.94363 -221.94363 -0.25701673 1.3163883 -0.6849485 -1.4024899 -221.94363 0 1479500 -221.94363 -221.94363 -0.10745898 -0.042013112 -0.23564456 -0.044719259 -221.94363 0 1479600 -221.94363 -221.94363 0.022394123 -0.0085541545 -0.016178905 0.091915427 -221.94363 0 1479700 -221.94363 -221.94363 -0.0001172805 0.0016107437 -0.00057718484 -0.0013854004 -221.94363 0 1479732 -221.94363 -221.94363 -5.1745152e-05 0.00015453416 0.00011151531 -0.00042128492 -221.94363 0 Loop time of 4.67759 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 = -221.942052224 -221.943632342 -221.943632342 Force two-norm initial, final = 0.624907 1.05181e-06 Force max component initial, final = 0.534095 9.30075e-07 Final line search alpha, max atom move = 1 9.30075e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9483 | 3.9483 | 3.9483 | 0.0 | 84.41 Neigh | 0.22542 | 0.22542 | 0.22542 | 0.0 | 4.82 Comm | 0.081663 | 0.081663 | 0.081663 | 0.0 | 1.75 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.02 Other | | 0.4211 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1479732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479732 -221.89673 -221.89673 48.793094 -95.0396 46.368918 195.04996 -221.89673 0 1479800 -221.89773 -221.89773 -0.22048587 -1.6365425 -0.33067747 1.3057623 -221.89773 0 1479900 -221.89775 -221.89775 0.1393704 -0.010605869 0.04558227 0.38313481 -221.89775 0 1480000 -221.89775 -221.89775 -0.007224664 -0.0085221214 -0.0072783415 -0.0058735289 -221.89775 0 1480100 -221.89775 -221.89775 -2.4855492e-06 -9.9770903e-05 -0.00021253758 0.00030485183 -221.89775 0 1480166 -221.89775 -221.89775 2.0569777e-07 -1.1188539e-05 9.6141795e-06 2.1914529e-06 -221.89775 0 Loop time of 4.44816 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.89672615 -221.897746589 -221.897746589 Force two-norm initial, final = 0.500181 5.09696e-08 Force max component initial, final = 0.430721 2.47138e-08 Final line search alpha, max atom move = 1 2.47138e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7866 | 3.7866 | 3.7866 | 0.0 | 85.13 Neigh | 0.20984 | 0.20984 | 0.20984 | 0.0 | 4.72 Comm | 0.10082 | 0.10082 | 0.10082 | 0.0 | 2.27 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.02 Other | | 0.3499 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480166 -221.86445 -221.86445 48.764288 -50.618187 37.389241 159.52181 -221.86445 0 1480200 -221.865 -221.865 -0.83557433 -2.8380815 -0.52697954 0.85833801 -221.865 0 1480300 -221.86504 -221.86504 0.09893226 -0.50493167 1.8249065 -1.023178 -221.86504 0 1480400 -221.86504 -221.86504 0.28849995 -0.17801078 0.54247328 0.50103734 -221.86504 0 1480500 -221.86504 -221.86504 0.41113087 -0.29593902 0.86857524 0.66075639 -221.86504 0 1480600 -221.86504 -221.86504 -0.04915415 -0.18936799 0.079160424 -0.03725488 -221.86504 0 1480700 -221.86504 -221.86504 -0.01460436 -0.016903766 -0.020256287 -0.0066530262 -221.86504 0 1480800 -221.86504 -221.86504 -0.0026280286 -0.0023592957 -0.0024802775 -0.0030445125 -221.86504 0 1480872 -221.86504 -221.86504 0.0092410997 0.0089643528 0.009688441 0.0090705052 -221.86504 0 Loop time of 7.15336 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.864446494 -221.865042028 -221.865042028 Force two-norm initial, final = 0.385862 3.55092e-05 Force max component initial, final = 0.352315 2.13996e-05 Final line search alpha, max atom move = 1 2.13996e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2377 | 6.2377 | 6.2377 | 0.0 | 87.20 Neigh | 0.19565 | 0.19565 | 0.19565 | 0.0 | 2.74 Comm | 0.25724 | 0.25724 | 0.25724 | 0.0 | 3.60 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 0.02 Other | | 0.4612 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480872 -221.8471 -221.8471 32.810912 -19.572392 22.763709 95.241419 -221.8471 0 1480900 -221.8473 -221.8473 -5.8531581 -13.887671 0.25928039 -3.9310841 -221.8473 0 1481000 -221.84732 -221.84732 -0.66160446 -0.42360323 -0.6580232 -0.90318696 -221.84732 0 1481100 -221.84732 -221.84732 0.93576803 -0.03070429 1.640077 1.1979313 -221.84732 0 1481200 -221.84732 -221.84732 -0.57302987 -0.40221577 -0.53915171 -0.77772212 -221.84732 0 1481300 -221.84732 -221.84732 0.21484211 0.55413533 0.3633759 -0.27298489 -221.84732 0 1481400 -221.84732 -221.84732 0.084751126 0.26297313 0.2616511 -0.27037085 -221.84732 0 1481500 -221.84732 -221.84732 -0.23382295 -0.26817656 -0.16349109 -0.26980119 -221.84732 0 1481600 -221.84732 -221.84732 -0.0009348716 0.10985676 -0.012786357 -0.099875014 -221.84732 0 1481700 -221.84732 -221.84732 -0.00090013733 0.00084308041 -0.0010332667 -0.0025102257 -221.84732 0 1481770 -221.84732 -221.84732 -0.0048566876 -0.0030428072 -0.0044503614 -0.0070768941 -221.84732 0 Loop time of 8.94805 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.847095405 -221.847318307 -221.847318307 Force two-norm initial, final = 0.224711 2.26257e-05 Force max component initial, final = 0.210376 1.56319e-05 Final line search alpha, max atom move = 1 1.56319e-05 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9902 | 7.9902 | 7.9902 | 0.0 | 89.30 Neigh | 0.12335 | 0.12335 | 0.12335 | 0.0 | 1.38 Comm | 0.11262 | 0.11262 | 0.11262 | 0.0 | 1.26 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0017731 | 0.0017731 | 0.0017731 | 0.0 | 0.02 Other | | 0.7198 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 34 Dangerous builds = 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 : 1481770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481770 -221.84577 -221.84577 8.5374778 7.2861389 8.6012746 9.7250198 -221.84577 0 1481800 -221.84578 -221.84578 -0.35367365 0.69673991 -0.48356118 -1.2741997 -221.84578 0 1481900 -221.84578 -221.84578 -0.25851912 -0.25271451 -0.43946799 -0.083374865 -221.84578 0 1482000 -221.84578 -221.84578 0.34538944 -0.46677142 0.57654474 0.92639499 -221.84578 0 1482100 -221.84578 -221.84578 0.058133015 0.098046142 0.046526133 0.02982677 -221.84578 0 1482200 -221.84578 -221.84578 -0.0051982068 -0.006177929 -0.0060656902 -0.0033510012 -221.84578 0 1482283 -221.84578 -221.84578 3.1747037e-06 3.0325047e-06 3.4751132e-06 3.0164932e-06 -221.84578 0 Loop time of 5.02035 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.845765458 -221.845780803 -221.845780803 Force two-norm initial, final = 0.0351473 2.11946e-08 Force max component initial, final = 0.0214832 7.67687e-09 Final line search alpha, max atom move = 1 7.67687e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5782 | 4.5782 | 4.5782 | 0.0 | 91.19 Neigh | 0.025372 | 0.025372 | 0.025372 | 0.0 | 0.51 Comm | 0.1335 | 0.1335 | 0.1335 | 0.0 | 2.66 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.02 Other | | 0.2821 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482283 -221.86018 -221.86018 -22.121048 14.458569 -20.182179 -60.639533 -221.86018 0 1482300 -221.86027 -221.86027 1.0641284 9.1964079 11.125253 -17.129276 -221.86027 0 1482400 -221.86028 -221.86028 -0.07703771 0.13532201 -0.20619252 -0.16024262 -221.86028 0 1482500 -221.86028 -221.86028 -0.065274285 0.22030507 -0.11657393 -0.299554 -221.86028 0 1482600 -221.86028 -221.86028 0.15643277 0.1862499 0.20031648 0.082731939 -221.86028 0 1482700 -221.86028 -221.86028 -0.074746254 -0.13799656 -0.04207944 -0.044162757 -221.86028 0 1482800 -221.86028 -221.86028 -0.068152541 -0.028469435 -0.086205212 -0.089782974 -221.86028 0 1482900 -221.86028 -221.86028 -0.00024662042 -0.00021029365 -0.00018919431 -0.0003403733 -221.86028 0 1483000 -221.86028 -221.86028 -7.2596437e-08 -2.3490275e-06 2.1692156e-06 -3.7977391e-08 -221.86028 0 1483100 -221.86028 -221.86028 -3.2132213e-08 -2.5656649e-09 -9.7789145e-08 3.9581717e-09 -221.86028 0 1483200 -221.86028 -221.86028 1.8767349e-08 3.5826252e-08 3.1749219e-08 -1.1273424e-08 -221.86028 0 1483300 -221.86028 -221.86028 -9.3504146e-09 -1.1537023e-08 -9.4855237e-09 -7.0286975e-09 -221.86028 0 1483313 -221.86028 -221.86028 -1.0484673e-09 -5.8774737e-10 5.2413645e-11 -2.6100681e-09 -221.86028 0 Loop time of 10.1739 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.860178044 -221.860281309 -221.860281309 Force two-norm initial, final = 0.148108 7.07519e-12 Force max component initial, final = 0.13396 5.76592e-12 Final line search alpha, max atom move = 1 5.76592e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0194 | 9.0194 | 9.0194 | 0.0 | 88.65 Neigh | 0.15549 | 0.15549 | 0.15549 | 0.0 | 1.53 Comm | 0.17425 | 0.17425 | 0.17425 | 0.0 | 1.71 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0019927 | 0.0019927 | 0.0019927 | 0.0 | 0.02 Other | | 0.8224 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1483313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483313 -221.8887 -221.8887 -29.787976 56.237825 -27.185681 -118.41607 -221.8887 0 1483400 -221.88909 -221.88909 2.2082682 -0.44625826 -1.7247618 8.7958246 -221.88909 0 1483500 -221.8891 -221.8891 0.090839466 -0.26212352 0.30053997 0.23410196 -221.8891 0 1483600 -221.8891 -221.8891 0.095083871 0.1797973 0.038203591 0.067250723 -221.8891 0 1483700 -221.8891 -221.8891 -0.0098846034 0.059098132 -0.37016235 0.28141041 -221.8891 0 1483800 -221.8891 -221.8891 0.00046376835 0.0011837462 0.0011063023 -0.0008987435 -221.8891 0 1483900 -221.8891 -221.8891 4.146334e-06 3.239576e-06 3.8266739e-06 5.3727522e-06 -221.8891 0 1483917 -221.8891 -221.8891 -8.0745474e-07 -5.9817635e-07 -5.2125311e-07 -1.3029348e-06 -221.8891 0 Loop time of 6.1519 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.88870397 -221.889095354 -221.889095354 Force two-norm initial, final = 0.301934 6.51528e-09 Force max component initial, final = 0.261579 2.87825e-09 Final line search alpha, max atom move = 1 2.87825e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4741 | 5.4741 | 5.4741 | 0.0 | 88.98 Neigh | 0.21851 | 0.21851 | 0.21851 | 0.0 | 3.55 Comm | 0.10311 | 0.10311 | 0.10311 | 0.0 | 1.68 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.02 Other | | 0.3548 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1483917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483917 -221.93025 -221.93025 -42.822888 84.753152 -40.157016 -173.0648 -221.93025 0 1484000 -221.93109 -221.93109 0.26368734 -3.360445 3.4454251 0.70608193 -221.93109 0 1484100 -221.93109 -221.93109 -0.66134367 -1.4512291 -0.84573256 0.31293066 -221.93109 0 1484200 -221.93109 -221.93109 -0.57392823 -1.023553 -0.44322351 -0.25500816 -221.93109 0 1484300 -221.93109 -221.93109 1.7435198 2.1085213 1.9795169 1.1425212 -221.93109 0 1484400 -221.93109 -221.93109 -0.22383779 -0.32881655 -0.015983008 -0.32671381 -221.93109 0 1484500 -221.93109 -221.93109 0.040631614 0.073601039 0.043090853 0.0052029512 -221.93109 0 1484600 -221.93109 -221.93109 0.013399039 0.035589513 -0.043905301 0.048512906 -221.93109 0 1484700 -221.93109 -221.93109 -9.812751e-06 -7.8388132e-05 -3.15837e-05 8.0533579e-05 -221.93109 0 1484781 -221.93109 -221.93109 -7.8076602e-05 0.00021057879 -0.00025596043 -0.00018884817 -221.93109 0 Loop time of 8.69547 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.930248923 -221.931092558 -221.931092558 Force two-norm initial, final = 0.443804 8.50503e-07 Force max component initial, final = 0.382262 5.65323e-07 Final line search alpha, max atom move = 1 5.65323e-07 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8423 | 7.8423 | 7.8423 | 0.0 | 90.19 Neigh | 0.22128 | 0.22128 | 0.22128 | 0.0 | 2.54 Comm | 0.24722 | 0.24722 | 0.24722 | 0.0 | 2.84 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.001694 | 0.001694 | 0.001694 | 0.0 | 0.02 Other | | 0.3827 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484781 -221.98307 -221.98307 -39.944215 129.5852 -52.067207 -197.35064 -221.98307 0 1484800 -221.98414 -221.98414 30.836119 -2.3291367 60.26481 34.572684 -221.98414 0 1484900 -221.98435 -221.98435 -0.17874292 -0.15059606 -0.16248151 -0.22315118 -221.98435 0 1485000 -221.98435 -221.98435 0.060830546 -0.045811685 0.15806719 0.070236133 -221.98435 0 1485100 -221.98435 -221.98435 -0.030695684 -0.028137511 -0.090242179 0.026292637 -221.98435 0 1485173 -221.98435 -221.98435 -0.0026740501 0.001797325 0.00063419761 -0.010453673 -221.98435 0 Loop time of 4.11873 on 1 procs for 392 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.983065584 -221.984352117 -221.984352117 Force two-norm initial, final = 0.545177 2.40617e-05 Force max component initial, final = 0.435848 2.30886e-05 Final line search alpha, max atom move = 1 2.30886e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4506 | 3.4506 | 3.4506 | 0.0 | 83.78 Neigh | 0.26254 | 0.26254 | 0.26254 | 0.0 | 6.37 Comm | 0.034409 | 0.034409 | 0.034409 | 0.0 | 0.84 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.021193 | 0.021193 | 0.021193 | 0.0 | 0.51 Other | | 0.3499 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 1485173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485173 -222.04519 -222.04519 -62.53798 142.69446 -76.429966 -253.87844 -222.04519 0 1485200 -222.04689 -222.04689 15.864716 54.828521 -13.644554 6.4101824 -222.04689 0 1485300 -222.04706 -222.04706 3.9523115 12.930098 1.3712216 -2.4443847 -222.04706 0 1485400 -222.04707 -222.04707 0.019716058 -0.27199847 0.25241571 0.078730929 -222.04707 0 1485500 -222.04707 -222.04707 -0.021729191 -0.011948292 -0.037115197 -0.016124083 -222.04707 0 1485600 -222.04707 -222.04707 -1.2147923e-05 6.7883244e-05 -0.00026910889 0.00016478188 -222.04707 0 1485622 -222.04707 -222.04707 -9.9523294e-06 -0.00020224154 0.00024662339 -7.4238836e-05 -222.04707 0 Loop time of 4.75613 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.045189191 -222.04706762 -222.04706762 Force two-norm initial, final = 0.677653 7.31493e-07 Force max component initial, final = 0.560601 5.44552e-07 Final line search alpha, max atom move = 1 5.44552e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1989 | 4.1989 | 4.1989 | 0.0 | 88.28 Neigh | 0.21498 | 0.21498 | 0.21498 | 0.0 | 4.52 Comm | 0.041255 | 0.041255 | 0.041255 | 0.0 | 0.87 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.02 Other | | 0.3 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485622 -222.11307 -222.11307 -67.451823 156.75476 -86.520332 -272.58989 -222.11307 0 1485700 -222.11522 -222.11522 -0.84797711 -1.717026 -2.1538337 1.3269284 -222.11522 0 1485800 -222.11527 -222.11527 1.1407975 0.40479704 2.0549688 0.9626267 -222.11527 0 1485900 -222.11527 -222.11527 0.04413296 0.054750722 -0.00061532055 0.078263479 -222.11527 0 1486000 -222.11527 -222.11527 -0.00062304122 -0.0046880251 0.0041744556 -0.0013555541 -222.11527 0 1486079 -222.11527 -222.11527 2.0448586e-05 7.9560355e-06 4.0926659e-05 1.2463063e-05 -222.11527 0 Loop time of 4.8844 on 1 procs for 457 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 = -222.113070658 -222.11526666 -222.11526666 Force two-norm initial, final = 0.733647 2.77036e-07 Force max component initial, final = 0.601808 9.0352e-08 Final line search alpha, max atom move = 1 9.0352e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1628 | 4.1628 | 4.1628 | 0.0 | 85.23 Neigh | 0.25912 | 0.25912 | 0.25912 | 0.0 | 5.31 Comm | 0.11834 | 0.11834 | 0.11834 | 0.0 | 2.42 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.02 Other | | 0.3431 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 68 Dangerous builds = 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 : 1486079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486079 -222.18043 -222.18043 -65.89417 151.04366 -80.962748 -267.76343 -222.18043 0 1486100 -222.18236 -222.18236 -3.0887689 -29.968327 21.194214 -0.49219305 -222.18236 0 1486200 -222.18259 -222.18259 -0.57436857 1.2389634 -2.1597379 -0.80233115 -222.18259 0 1486300 -222.18259 -222.18259 0.117839 0.4403176 0.55133562 -0.6381362 -222.18259 0 1486400 -222.18259 -222.18259 -0.2205105 0.4938657 -0.41207867 -0.74331852 -222.18259 0 1486500 -222.18259 -222.18259 0.028349527 0.038452645 -0.069174125 0.11577006 -222.18259 0 1486600 -222.18259 -222.18259 0.00176509 0.0026973441 -5.5837688e-05 0.0026537636 -222.18259 0 1486700 -222.18259 -222.18259 0.004098628 0.0041376056 0.0052255529 0.0029327256 -222.18259 0 1486752 -222.18259 -222.18259 0.0017455416 0.001762262 0.0020546684 0.0014196946 -222.18259 0 Loop time of 7.18287 on 1 procs for 673 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 = -222.180434568 -222.182591695 -222.182591695 Force two-norm initial, final = 0.715401 6.86256e-06 Force max component initial, final = 0.591038 4.53515e-06 Final line search alpha, max atom move = 1 4.53515e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4047 | 6.4047 | 6.4047 | 0.0 | 89.17 Neigh | 0.19592 | 0.19592 | 0.19592 | 0.0 | 2.73 Comm | 0.16818 | 0.16818 | 0.16818 | 0.0 | 2.34 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.0013416 | 0.0013416 | 0.0013416 | 0.0 | 0.02 Other | | 0.4125 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1486752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486752 -222.23984 -222.23984 -57.009352 148.77245 -84.222695 -235.57781 -222.23984 0 1486800 -222.24146 -222.24146 -0.61484836 -6.3609098 -0.15942002 4.6757847 -222.24146 0 1486900 -222.24156 -222.24156 0.31978129 0.81382972 0.85057722 -0.70506308 -222.24156 0 1487000 -222.24156 -222.24156 0.26790408 -0.32838181 0.42743592 0.70465812 -222.24156 0 1487100 -222.24156 -222.24156 -0.22978301 0.19112947 -0.18181854 -0.69865997 -222.24156 0 1487200 -222.24156 -222.24156 9.5068669e-05 0.001106081 -0.0010660999 0.00024522496 -222.24156 0 1487288 -222.24156 -222.24156 1.4887064e-05 1.1478038e-05 7.388331e-05 -4.0700156e-05 -222.24156 0 Loop time of 5.86637 on 1 procs for 536 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.239837704 -222.241561196 -222.241561196 Force two-norm initial, final = 0.65422 2.66214e-07 Force max component initial, final = 0.519898 1.63055e-07 Final line search alpha, max atom move = 1 1.63055e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9765 | 4.9765 | 4.9765 | 0.0 | 84.83 Neigh | 0.38851 | 0.38851 | 0.38851 | 0.0 | 6.62 Comm | 0.10843 | 0.10843 | 0.10843 | 0.0 | 1.85 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.02 Other | | 0.3917 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 78 Dangerous builds = 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 : 1487288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487288 -222.28353 -222.28353 -47.819136 127.90941 -93.901622 -177.4652 -222.28353 0 1487300 -222.28434 -222.28434 3.6719093 7.8892681 7.3351209 -4.208661 -222.28434 0 1487400 -222.28455 -222.28455 -2.884739 -4.6616181 -1.7538801 -2.2387189 -222.28455 0 1487500 -222.28455 -222.28455 0.35137819 0.1725359 0.6657035 0.21589519 -222.28455 0 1487600 -222.28455 -222.28455 0.07193585 0.024896343 0.23857234 -0.047661134 -222.28455 0 1487700 -222.28455 -222.28455 -0.036757148 -0.050197986 -0.014017769 -0.046055689 -222.28455 0 1487800 -222.28455 -222.28455 0.00030894893 0.00035836868 0.00033177049 0.00023670761 -222.28455 0 1487900 -222.28455 -222.28455 6.2527166e-06 0.00011072754 -0.00021028246 0.00011831307 -222.28455 0 1487947 -222.28455 -222.28455 -7.5744125e-07 -6.6811712e-06 -1.9105131e-06 6.3193606e-06 -222.28455 0 Loop time of 7.18179 on 1 procs for 659 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 = -222.283527475 -222.284549997 -222.284549997 Force two-norm initial, final = 0.533786 3.06064e-08 Force max component initial, final = 0.391588 1.47367e-08 Final line search alpha, max atom move = 1 1.47367e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3165 | 6.3165 | 6.3165 | 0.0 | 87.95 Neigh | 0.19562 | 0.19562 | 0.19562 | 0.0 | 2.72 Comm | 0.12674 | 0.12674 | 0.12674 | 0.0 | 1.76 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0015559 | 0.0015559 | 0.0015559 | 0.0 | 0.02 Other | | 0.5411 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487947 -222.3058 -222.3058 -13.487969 122.83882 -62.504915 -100.79781 -222.3058 0 1488000 -222.3061 -222.3061 -0.12020966 -0.77029002 -0.9431261 1.3527871 -222.3061 0 1488100 -222.30611 -222.30611 0.27106981 -0.53488535 1.3159939 0.03210093 -222.30611 0 1488200 -222.30611 -222.30611 -0.2718753 -0.36691915 -0.19711223 -0.25159452 -222.30611 0 1488300 -222.30611 -222.30611 -0.0052309937 -0.20888473 0.072070906 0.12112084 -222.30611 0 1488400 -222.30611 -222.30611 -0.0078511454 -0.0018174665 -0.022131323 0.00039535355 -222.30611 0 1488500 -222.30611 -222.30611 0.00016976897 0.00015673007 0.00017668889 0.00017588796 -222.30611 0 1488600 -222.30611 -222.30611 1.3222258e-06 -3.0762816e-06 -2.4011313e-06 9.4440902e-06 -222.30611 0 1488700 -222.30611 -222.30611 1.8530723e-07 2.5296561e-07 1.2024223e-07 1.8271386e-07 -222.30611 0 1488724 -222.30611 -222.30611 2.7324774e-07 1.9176623e-06 -2.7979059e-06 1.6999868e-06 -222.30611 0 Loop time of 8.33615 on 1 procs for 777 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 = -222.30580009 -222.306112462 -222.306112462 Force two-norm initial, final = 0.379792 8.49848e-09 Force max component initial, final = 0.271017 6.17358e-09 Final line search alpha, max atom move = 1 6.17358e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2993 | 7.2993 | 7.2993 | 0.0 | 87.56 Neigh | 0.2639 | 0.2639 | 0.2639 | 0.0 | 3.17 Comm | 0.12874 | 0.12874 | 0.12874 | 0.0 | 1.54 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.022031 | 0.022031 | 0.022031 | 0.0 | 0.26 Other | | 0.6219 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1488724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488724 -222.30077 -222.30077 -7.9944771 48.378284 -71.257973 -1.1037418 -222.30077 0 1488800 -222.30084 -222.30084 -0.0044464596 0.19937183 0.058196499 -0.27090771 -222.30084 0 1488900 -222.30084 -222.30084 -0.4836399 0.85328482 -1.4900966 -0.81410798 -222.30084 0 1489000 -222.30084 -222.30084 0.20396698 0.0048763533 0.31953758 0.28748702 -222.30084 0 1489100 -222.30084 -222.30084 -0.007829201 -0.05374107 -0.005526101 0.035779568 -222.30084 0 1489200 -222.30085 -222.30085 -0.0053955599 -0.047078534 0.094939202 -0.064047348 -222.30085 0 1489300 -222.30085 -222.30085 -2.3294822e-05 -5.3502869e-05 -9.7168771e-05 8.0787175e-05 -222.30085 0 1489400 -222.30085 -222.30085 7.2774181e-07 4.6903755e-06 5.169052e-07 -3.0240552e-06 -222.30085 0 1489500 -222.30085 -222.30085 7.3587363e-10 -4.1766248e-10 -1.6363806e-09 4.261664e-09 -222.30085 0 1489541 -222.30085 -222.30085 -2.0842876e-09 2.1803962e-09 -1.281611e-09 -7.1516479e-09 -222.30085 0 Loop time of 8.59518 on 1 procs for 817 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 = -222.300770284 -222.300845067 -222.300845067 Force two-norm initial, final = 0.191281 2.05041e-11 Force max component initial, final = 0.157209 1.57776e-11 Final line search alpha, max atom move = 1 1.57776e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6904 | 7.6904 | 7.6904 | 0.0 | 89.47 Neigh | 0.1136 | 0.1136 | 0.1136 | 0.0 | 1.32 Comm | 0.15186 | 0.15186 | 0.15186 | 0.0 | 1.77 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0016336 | 0.0016336 | 0.0016336 | 0.0 | 0.02 Other | | 0.6374 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 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 : 1489541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489541 -222.26656 -222.26656 40.852545 12.274925 -44.181704 154.46441 -222.26656 0 1489600 -222.26721 -222.26721 -0.70715924 1.6085802 -0.13091361 -3.5991443 -222.26721 0 1489700 -222.26724 -222.26724 0.39232067 -0.058765548 0.66530536 0.57042221 -222.26724 0 1489800 -222.26724 -222.26724 0.059670613 -1.3323597 1.990566 -0.47919439 -222.26724 0 1489900 -222.26724 -222.26724 0.010960669 0.1821431 0.014949963 -0.16421106 -222.26724 0 1490000 -222.26724 -222.26724 -0.034789483 -0.15793413 -0.010062259 0.063627942 -222.26724 0 1490100 -222.26724 -222.26724 -0.011710289 0.01670348 -0.018603613 -0.033230735 -222.26724 0 1490200 -222.26724 -222.26724 -0.011378034 -0.019373074 -0.0089127441 -0.0058482845 -222.26724 0 1490300 -222.26724 -222.26724 -0.0024447456 -0.0023601129 -0.0024500534 -0.0025240706 -222.26724 0 1490400 -222.26724 -222.26724 -1.1499875e-07 -8.9323041e-08 -1.5392573e-07 -1.0174747e-07 -222.26724 0 1490469 -222.26724 -222.26724 -1.9207112e-08 -2.1971904e-08 -1.7208453e-08 -1.844098e-08 -222.26724 0 Loop time of 10.0883 on 1 procs for 928 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.266561002 -222.267242018 -222.267242018 Force two-norm initial, final = 0.363864 8.24485e-11 Force max component initial, final = 0.340773 4.8479e-11 Final line search alpha, max atom move = 1 4.8479e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7244 | 8.7244 | 8.7244 | 0.0 | 86.48 Neigh | 0.40294 | 0.40294 | 0.40294 | 0.0 | 3.99 Comm | 0.16775 | 0.16775 | 0.16775 | 0.0 | 1.66 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0018549 | 0.0018549 | 0.0018549 | 0.0 | 0.02 Other | | 0.7911 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 1490469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490469 -222.20581 -222.20581 81.197723 -0.58889558 -28.414026 272.59609 -222.20581 0 1490500 -222.20761 -222.20761 -42.54685 -8.9885043 -37.686929 -80.965116 -222.20761 0 1490600 -222.20779 -222.20779 -1.6899423 0.58216978 -1.7644383 -3.8875582 -222.20779 0 1490700 -222.20779 -222.20779 0.12129397 0.77441386 -1.0567897 0.64625779 -222.20779 0 1490800 -222.20779 -222.20779 0.46784673 0.73232694 0.093535027 0.57767823 -222.20779 0 1490900 -222.20779 -222.20779 0.042421539 0.055494876 0.016151803 0.055617937 -222.20779 0 1491000 -222.20779 -222.20779 0.038735528 0.094763396 -0.082687435 0.10413062 -222.20779 0 1491100 -222.20779 -222.20779 0.0074783452 -0.00043310556 0.011016689 0.011851452 -222.20779 0 1491167 -222.20779 -222.20779 0.0027994514 0.0056006991 0.0014022167 0.0013954383 -222.20779 0 Loop time of 7.59977 on 1 procs for 698 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 = -222.205813165 -222.207794679 -222.207794679 Force two-norm initial, final = 0.620152 1.93984e-05 Force max component initial, final = 0.601452 1.23606e-05 Final line search alpha, max atom move = 1 1.23606e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5589 | 6.5589 | 6.5589 | 0.0 | 86.30 Neigh | 0.32649 | 0.32649 | 0.32649 | 0.0 | 4.30 Comm | 0.12963 | 0.12963 | 0.12963 | 0.0 | 1.71 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 0.02 Other | | 0.5831 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491167 -222.12297 -222.12297 84.44977 -65.109174 -26.033753 344.49224 -222.12297 0 1491200 -222.12606 -222.12606 11.910621 -12.284882 34.096698 13.920046 -222.12606 0 1491300 -222.12628 -222.12628 0.35790544 1.4079988 0.90004391 -1.2343264 -222.12628 0 1491400 -222.12628 -222.12628 0.91798709 0.74896833 0.0024217383 2.0025712 -222.12628 0 1491500 -222.12628 -222.12628 0.78677829 0.49072783 0.81164137 1.0579657 -222.12628 0 1491600 -222.12628 -222.12628 0.24895686 0.29698615 0.14842864 0.3014558 -222.12628 0 1491700 -222.12628 -222.12628 -0.027230789 -0.33085523 0.48504733 -0.23588447 -222.12628 0 1491800 -222.12628 -222.12628 0.0002697565 0.0036548865 0.0017346511 -0.004580268 -222.12628 0 1491900 -222.12628 -222.12628 -2.5880017e-06 -1.654008e-05 -1.389972e-05 2.2675794e-05 -222.12628 0 1491954 -222.12628 -222.12628 -7.1465653e-08 1.4658183e-06 -1.3957928e-06 -2.8442247e-07 -222.12628 0 Loop time of 8.4702 on 1 procs for 787 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.122974926 -222.126279881 -222.126279881 Force two-norm initial, final = 0.796957 4.79026e-09 Force max component initial, final = 0.760238 3.23607e-09 Final line search alpha, max atom move = 1 3.23607e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3376 | 7.3376 | 7.3376 | 0.0 | 86.63 Neigh | 0.44556 | 0.44556 | 0.44556 | 0.0 | 5.26 Comm | 0.11739 | 0.11739 | 0.11739 | 0.0 | 1.39 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0016212 | 0.0016212 | 0.0016212 | 0.0 | 0.02 Other | | 0.5678 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1491954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491954 -222.0255 -222.0255 101.43134 -95.646077 -12.226161 412.16625 -222.0255 0 1492000 -222.02982 -222.02982 9.5683713 14.449058 15.452479 -1.1964232 -222.02982 0 1492100 -222.03007 -222.03007 -0.057146458 -0.031766367 0.047239907 -0.18691291 -222.03007 0 1492200 -222.03007 -222.03007 -0.6176907 -1.3928044 -0.069013704 -0.39125398 -222.03007 0 1492300 -222.03007 -222.03007 -0.10173267 -0.12053247 0.002042924 -0.18670847 -222.03007 0 1492400 -222.03007 -222.03007 -0.0017738053 -0.00069353242 -0.00012641156 -0.0045014719 -222.03007 0 1492500 -222.03007 -222.03007 -1.7455143e-06 -5.5970628e-06 -4.7713433e-06 5.1318633e-06 -222.03007 0 1492537 -222.03007 -222.03007 5.8967343e-07 8.2229533e-07 8.0148468e-08 8.665765e-07 -222.03007 0 Loop time of 6.51995 on 1 procs for 583 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.025503596 -222.030071205 -222.030071205 Force two-norm initial, final = 0.958878 3.35579e-09 Force max component initial, final = 0.909784 1.91251e-09 Final line search alpha, max atom move = 1 1.91251e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5636 | 5.5636 | 5.5636 | 0.0 | 85.33 Neigh | 0.54428 | 0.54428 | 0.54428 | 0.0 | 8.35 Comm | 0.048692 | 0.048692 | 0.048692 | 0.0 | 0.75 Output | 0.017074 | 0.017074 | 0.017074 | 0.0 | 0.26 Modify | 0.021511 | 0.021511 | 0.021511 | 0.0 | 0.33 Other | | 0.3248 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 118 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 : 1492537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492537 -221.92187 -221.92187 103.31046 -130.99489 -4.0784789 445.00476 -221.92187 0 1492600 -221.92687 -221.92687 0.6286741 -0.26006857 6.557957 -4.4118661 -221.92687 0 1492700 -221.92703 -221.92703 -0.25079947 -0.36062 -0.81267973 0.42090131 -221.92703 0 1492800 -221.92704 -221.92704 -0.056350394 0.019782955 0.020741769 -0.20957591 -221.92704 0 1492900 -221.92704 -221.92704 0.0005678672 -0.0010465955 0.0022856145 0.00046458255 -221.92704 0 1493000 -221.92704 -221.92704 2.325286e-06 -0.00010058157 9.0129818e-05 1.7427606e-05 -221.92704 0 1493100 -221.92704 -221.92704 1.6178859e-08 1.7856783e-08 1.616863e-08 1.4511164e-08 -221.92704 0 1493200 -221.92704 -221.92704 3.8071791e-09 3.7225855e-09 4.1190068e-09 3.5799451e-09 -221.92704 0 1493300 -221.92704 -221.92704 4.3192606e-11 -7.2588442e-10 -8.3228943e-11 9.3869118e-10 -221.92704 0 1493340 -221.92704 -221.92704 -4.9308858e-10 -9.5775472e-10 -6.3476374e-10 1.1325271e-10 -221.92704 0 Loop time of 8.69803 on 1 procs for 803 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.921865393 -221.927035527 -221.927035527 Force two-norm initial, final = 1.04975 2.87997e-12 Force max component initial, final = 0.982538 2.11577e-12 Final line search alpha, max atom move = 1 2.11577e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4016 | 7.4016 | 7.4016 | 0.0 | 85.10 Neigh | 0.3986 | 0.3986 | 0.3986 | 0.0 | 4.58 Comm | 0.21335 | 0.21335 | 0.21335 | 0.0 | 2.45 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.0015607 | 0.0015607 | 0.0015607 | 0.0 | 0.02 Other | | 0.6826 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493340 -221.81986 -221.81986 89.610534 -156.87123 -2.2709671 427.9738 -221.81986 0 1493400 -221.8246 -221.8246 -5.71674 -3.6624255 -6.2194815 -7.268313 -221.8246 0 1493500 -221.82475 -221.82475 0.66930298 0.62530724 0.76928583 0.61331586 -221.82475 0 1493600 -221.82476 -221.82476 -0.37440833 -0.53405363 -0.15194577 -0.43722557 -221.82476 0 1493700 -221.82476 -221.82476 0.0066768831 -0.13268302 0.047723453 0.10499022 -221.82476 0 1493800 -221.82476 -221.82476 0.024481704 0.015490341 -0.042254009 0.10020878 -221.82476 0 1493900 -221.82476 -221.82476 0.00071092664 0.00034066289 0.003720111 -0.0019279939 -221.82476 0 1493975 -221.82476 -221.82476 -0.00092048938 0.00034591933 -0.00082039248 -0.002286995 -221.82476 0 Loop time of 7.04815 on 1 procs for 635 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.81985873 -221.824757073 -221.824757073 Force two-norm initial, final = 1.03199 6.36083e-06 Force max component initial, final = 0.945208 5.05014e-06 Final line search alpha, max atom move = 1 5.05014e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9528 | 5.9528 | 5.9528 | 0.0 | 84.46 Neigh | 0.35813 | 0.35813 | 0.35813 | 0.0 | 5.08 Comm | 0.28471 | 0.28471 | 0.28471 | 0.0 | 4.04 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.00 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.02 Other | | 0.4511 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1493975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493975 -221.72409 -221.72409 90.861584 -141.8607 4.284612 410.16084 -221.72409 0 1494000 -221.72827 -221.72827 2.9653379 7.7652995 -2.1535827 3.284297 -221.72827 0 1494100 -221.72869 -221.72869 -0.38229364 -1.1087347 -0.6218925 0.58374629 -221.72869 0 1494200 -221.72869 -221.72869 0.20348119 0.31367831 0.12567598 0.17108929 -221.72869 0 1494300 -221.72869 -221.72869 0.11766561 0.2981584 0.13148311 -0.076644684 -221.72869 0 1494400 -221.72869 -221.72869 4.6377419e-05 0.00024220573 8.3121488e-05 -0.00018619496 -221.72869 0 1494500 -221.72869 -221.72869 -2.3460752e-08 6.2786208e-08 1.2861553e-07 -2.6178399e-07 -221.72869 0 1494510 -221.72869 -221.72869 2.0062812e-08 -3.9527045e-08 -4.0921731e-08 1.4063721e-07 -221.72869 0 Loop time of 5.83945 on 1 procs for 535 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.724093403 -221.728693656 -221.728693656 Force two-norm initial, final = 0.982851 3.44088e-10 Force max component initial, final = 0.906108 3.10654e-10 Final line search alpha, max atom move = 1 3.10654e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8218 | 4.8218 | 4.8218 | 0.0 | 82.57 Neigh | 0.34889 | 0.34889 | 0.34889 | 0.0 | 5.97 Comm | 0.21339 | 0.21339 | 0.21339 | 0.0 | 3.65 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.01737 | 0.01737 | 0.01737 | 0.0 | 0.30 Other | | 0.4378 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1494510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494510 -221.63893 -221.63893 80.573939 -132.92105 6.0974442 368.54542 -221.63893 0 1494600 -221.64243 -221.64243 2.3482798 6.7879581 4.6596171 -4.4027358 -221.64243 0 1494700 -221.64247 -221.64247 -0.093545162 -0.16465723 -0.23571583 0.11973757 -221.64247 0 1494800 -221.64247 -221.64247 0.024293467 0.10892591 -0.03878931 0.0027438071 -221.64247 0 1494900 -221.64247 -221.64247 0.00084020877 0.00079743673 0.00085080468 0.00087238491 -221.64247 0 1495000 -221.64247 -221.64247 1.0324207e-06 1.4011413e-06 -3.3006592e-06 4.9967802e-06 -221.64247 0 1495100 -221.64247 -221.64247 2.0341877e-07 -4.2210676e-07 4.098829e-07 6.2248015e-07 -221.64247 0 1495200 -221.64247 -221.64247 9.9432734e-11 1.5768656e-10 5.4188023e-09 -5.2781906e-09 -221.64247 0 1495233 -221.64247 -221.64247 -1.5058858e-10 -9.003559e-10 -9.388246e-10 1.3874148e-09 -221.64247 0 Loop time of 7.96212 on 1 procs for 723 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 = -221.63893136 -221.642469667 -221.642469667 Force two-norm initial, final = 0.887224 7.85871e-12 Force max component initial, final = 0.814425 3.06564e-12 Final line search alpha, max atom move = 1 3.06564e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6897 | 6.6897 | 6.6897 | 0.0 | 84.02 Neigh | 0.49849 | 0.49849 | 0.49849 | 0.0 | 6.26 Comm | 0.21359 | 0.21359 | 0.21359 | 0.0 | 2.68 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.02 Other | | 0.5587 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1495233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495233 -221.56591 -221.56591 81.297274 -103.75394 11.375756 336.27 -221.56591 0 1495300 -221.56862 -221.56862 -10.310316 -13.001419 -1.5161372 -16.413392 -221.56862 0 1495400 -221.56867 -221.56867 0.20386371 2.2764368 0.15545373 -1.8202994 -221.56867 0 1495500 -221.56867 -221.56867 -1.5013798 -0.59642032 -1.3531648 -2.5545543 -221.56867 0 1495600 -221.56867 -221.56867 -0.0036164148 -0.0061969053 -0.00094204596 -0.0037102932 -221.56867 0 1495679 -221.56867 -221.56867 5.1321299e-06 -0.00026455461 0.00032874748 -4.8796482e-05 -221.56867 0 Loop time of 4.98869 on 1 procs for 446 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 = -221.565910804 -221.56867383 -221.56867383 Force two-norm initial, final = 0.79616 9.49608e-07 Force max component initial, final = 0.743289 7.26798e-07 Final line search alpha, max atom move = 1 7.26798e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.163 | 4.163 | 4.163 | 0.0 | 83.45 Neigh | 0.45426 | 0.45426 | 0.45426 | 0.0 | 9.11 Comm | 0.14083 | 0.14083 | 0.14083 | 0.0 | 2.82 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.02 Other | | 0.2296 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 1495679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495679 -221.50712 -221.50712 66.081317 -84.106011 10.480353 271.86961 -221.50712 0 1495700 -221.50871 -221.50871 2.144369 3.2021897 7.2423066 -4.0113893 -221.50871 0 1495800 -221.50892 -221.50892 -0.51600498 -0.84828972 -0.60241056 -0.097314645 -221.50892 0 1495900 -221.50892 -221.50892 0.11663573 0.049394946 0.17809592 0.12241633 -221.50892 0 1496000 -221.50892 -221.50892 -0.0073568586 -0.011702057 -0.013952784 0.0035842654 -221.50892 0 1496100 -221.50892 -221.50892 -0.0045516135 -0.0010351942 -0.0011578517 -0.011461795 -221.50892 0 1496200 -221.50892 -221.50892 -1.3074897e-07 -1.9022986e-06 1.3534064e-06 1.566453e-07 -221.50892 0 1496211 -221.50892 -221.50892 6.362115e-07 7.3228949e-06 1.0560983e-05 -1.5975243e-05 -221.50892 0 Loop time of 5.86083 on 1 procs for 532 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.507119657 -221.508917769 -221.508917769 Force two-norm initial, final = 0.643859 4.76762e-08 Force max component initial, final = 0.601091 3.53189e-08 Final line search alpha, max atom move = 1 3.53189e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0296 | 5.0296 | 5.0296 | 0.0 | 85.82 Neigh | 0.42472 | 0.42472 | 0.42472 | 0.0 | 7.25 Comm | 0.066136 | 0.066136 | 0.066136 | 0.0 | 1.13 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.02 Other | | 0.3391 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 1496211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496211 -221.46349 -221.46349 42.39718 -74.114458 3.3123276 197.99367 -221.46349 0 1496300 -221.46444 -221.46444 -1.5141659 -0.81077759 -1.2659876 -2.4657326 -221.46444 0 1496400 -221.46445 -221.46445 0.12742533 0.069717158 -0.60648486 0.9190437 -221.46445 0 1496500 -221.46445 -221.46445 0.12117541 0.25409458 0.23949901 -0.13006736 -221.46445 0 1496600 -221.46445 -221.46445 0.0034740845 -0.058051108 0.022164348 0.046309014 -221.46445 0 1496700 -221.46445 -221.46445 0.001326704 -0.008763395 0.008991509 0.003751998 -221.46445 0 1496800 -221.46445 -221.46445 0.0002248195 0.00042688879 0.00085952701 -0.00061195729 -221.46445 0 1496871 -221.46445 -221.46445 -5.8154232e-05 1.8969263e-05 -0.000453906 0.00026047405 -221.46445 0 Loop time of 7.11816 on 1 procs for 660 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.463488285 -221.464448277 -221.464448277 Force two-norm initial, final = 0.477665 1.18794e-06 Force max component initial, final = 0.437846 1.00388e-06 Final line search alpha, max atom move = 1 1.00388e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.125 | 6.125 | 6.125 | 0.0 | 86.05 Neigh | 0.19281 | 0.19281 | 0.19281 | 0.0 | 2.71 Comm | 0.10284 | 0.10284 | 0.10284 | 0.0 | 1.44 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.00 Modify | 0.0015771 | 0.0015771 | 0.0015771 | 0.0 | 0.02 Other | | 0.6958 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 1496871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496871 -221.43626 -221.43626 37.618125 -36.335109 3.5544263 145.63506 -221.43626 0 1496900 -221.43665 -221.43665 -25.884167 -38.611535 -0.37234428 -38.668623 -221.43665 0 1497000 -221.4367 -221.4367 -0.23084776 -0.090436049 0.26204386 -0.86415108 -221.4367 0 1497100 -221.4367 -221.4367 0.04949147 -0.067433823 0.38589666 -0.16998843 -221.4367 0 1497200 -221.4367 -221.4367 0.14464415 -0.1115372 0.24172076 0.30374888 -221.4367 0 1497300 -221.4367 -221.4367 -0.030502947 -0.027083313 -0.12353717 0.059111638 -221.4367 0 1497400 -221.4367 -221.4367 -0.042378834 -0.041120349 -0.058557902 -0.027458251 -221.4367 0 1497500 -221.4367 -221.4367 -0.0051597884 -0.00024651647 -0.0089456077 -0.006287241 -221.4367 0 1497586 -221.4367 -221.4367 0.00022289237 0.00018356167 0.00021070931 0.00027440613 -221.4367 0 Loop time of 7.58279 on 1 procs for 715 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 = -221.436257755 -221.436702556 -221.436702556 Force two-norm initial, final = 0.337998 2.98223e-06 Force max component initial, final = 0.322105 6.069e-07 Final line search alpha, max atom move = 1 6.069e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6751 | 6.6751 | 6.6751 | 0.0 | 88.03 Neigh | 0.19147 | 0.19147 | 0.19147 | 0.0 | 2.53 Comm | 0.17758 | 0.17758 | 0.17758 | 0.0 | 2.34 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0014508 | 0.0014508 | 0.0014508 | 0.0 | 0.02 Other | | 0.5369 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1497586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497586 -221.42597 -221.42597 11.781529 -15.272891 2.171465 48.446014 -221.42597 0 1497600 -221.42606 -221.42606 5.6537087 -0.37176466 3.473804 13.859087 -221.42606 0 1497700 -221.42608 -221.42608 -0.31653588 1.3526358 -1.7660503 -0.53619315 -221.42608 0 1497800 -221.42608 -221.42608 0.025482218 0.051709923 -0.017947571 0.042684303 -221.42608 0 1497900 -221.42608 -221.42608 -0.00074470893 -0.0067137007 -0.0025732108 0.0070527847 -221.42608 0 1497980 -221.42608 -221.42608 0.00028963331 0.0079567753 -0.0026325043 -0.0044553711 -221.42608 0 Loop time of 4.21626 on 1 procs for 394 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.4259703 -221.426081829 -221.426081829 Force two-norm initial, final = 0.115397 2.27239e-05 Force max component initial, final = 0.107162 1.76016e-05 Final line search alpha, max atom move = 1 1.76016e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6345 | 3.6345 | 3.6345 | 0.0 | 86.20 Neigh | 0.10441 | 0.10441 | 0.10441 | 0.0 | 2.48 Comm | 0.13581 | 0.13581 | 0.13581 | 0.0 | 3.22 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.02 Other | | 0.3406 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 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 : 1497980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497980 -221.43245 -221.43245 -6.910962 8.8974442 -0.82714261 -28.803188 -221.43245 0 1498000 -221.43248 -221.43248 -0.064236813 1.6558576 -1.4730909 -0.37547716 -221.43248 0 1498100 -221.43248 -221.43248 -0.34750798 -0.20527497 -0.18494227 -0.6523067 -221.43248 0 1498200 -221.43248 -221.43248 -0.25504116 -0.56376544 -0.019964062 -0.18139398 -221.43248 0 1498300 -221.43248 -221.43248 -0.13657235 0.11928957 -0.40675938 -0.12224724 -221.43248 0 1498400 -221.43248 -221.43248 -0.0044901315 -0.010211106 -0.0032979135 3.8625214e-05 -221.43248 0 1498500 -221.43248 -221.43248 -0.0012907176 -0.0019301912 -0.00015413845 -0.001787823 -221.43248 0 1498600 -221.43248 -221.43248 -6.9074045e-06 -9.3093867e-06 9.1504894e-06 -2.0563316e-05 -221.43248 0 1498700 -221.43248 -221.43248 2.556776e-08 3.3483438e-08 2.457766e-08 1.8642181e-08 -221.43248 0 1498792 -221.43248 -221.43248 2.952178e-10 1.1234519e-09 9.2418454e-10 -1.1619831e-09 -221.43248 0 Loop time of 8.40828 on 1 procs for 812 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.432448842 -221.432479782 -221.432479782 Force two-norm initial, final = 0.0688954 6.02166e-12 Force max component initial, final = 0.0637172 2.5705e-12 Final line search alpha, max atom move = 1 2.5705e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.573 | 7.573 | 7.573 | 0.0 | 90.07 Neigh | 0.07004 | 0.07004 | 0.07004 | 0.0 | 0.83 Comm | 0.08819 | 0.08819 | 0.08819 | 0.0 | 1.05 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0015929 | 0.0015929 | 0.0015929 | 0.0 | 0.02 Other | | 0.6752 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1498792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498792 -221.45474 -221.45474 -17.283337 45.167347 1.8453534 -98.862712 -221.45474 0 1498800 -221.45492 -221.45492 -1.1969822 -0.53999534 2.2564013 -5.3073527 -221.45492 0 1498900 -221.45499 -221.45499 1.2867647 -0.5526973 3.3370994 1.075892 -221.45499 0 1499000 -221.455 -221.455 0.9660991 0.59956191 0.75677531 1.5419601 -221.455 0 1499100 -221.455 -221.455 -0.14946006 0.25672295 -0.65055622 -0.054546917 -221.455 0 1499200 -221.455 -221.455 0.067315063 0.20204899 -0.22986491 0.22976111 -221.455 0 1499300 -221.455 -221.455 0.040449819 0.06236352 -0.031691144 0.090677083 -221.455 0 1499400 -221.455 -221.455 0.044695106 0.065760009 0.0091147299 0.05921058 -221.455 0 1499500 -221.455 -221.455 0.00042921202 0.0069065435 0.0048179577 -0.010436865 -221.455 0 1499600 -221.455 -221.455 0.00031271915 0.0005949014 8.1858356e-06 0.00033507021 -221.455 0 1499700 -221.455 -221.455 -1.9738619e-07 -1.9221307e-06 -2.7739911e-06 4.1039632e-06 -221.455 0 1499716 -221.455 -221.455 -1.5854693e-07 -3.339025e-06 2.5998677e-06 2.6351657e-07 -221.455 0 Loop time of 9.60585 on 1 procs for 924 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.454744645 -221.454998969 -221.454998969 Force two-norm initial, final = 0.245437 9.42579e-09 Force max component initial, final = 0.218695 7.38542e-09 Final line search alpha, max atom move = 1 7.38542e-09 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.455 | 8.455 | 8.455 | 0.0 | 88.02 Neigh | 0.17038 | 0.17038 | 0.17038 | 0.0 | 1.77 Comm | 0.14009 | 0.14009 | 0.14009 | 0.0 | 1.46 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 0.02 Other | | 0.8384 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 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 : 1499716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499716 -221.49393 -221.49393 -35.551692 75.676378 -11.207837 -171.12362 -221.49393 0 1499800 -221.49468 -221.49468 0.19873386 -5.1046144 -0.70763619 6.4084522 -221.49468 0 1499900 -221.49469 -221.49469 1.0540824 0.70288801 0.024835957 2.4345231 -221.49469 0 1500000 -221.49469 -221.49469 -0.12334799 -0.14269728 0.0017562468 -0.22910295 -221.49469 0 1500100 -221.49469 -221.49469 -0.0061052523 0.04241258 0.015314241 -0.076042578 -221.49469 0 1500200 -221.49469 -221.49469 -0.0016051898 -0.00048532619 -0.0020064628 -0.0023237804 -221.49469 0 1500300 -221.49469 -221.49469 -5.331661e-05 2.5510431e-05 -4.5518541e-05 -0.00013994172 -221.49469 0 1500400 -221.49469 -221.49469 -4.2335011e-06 6.7918053e-06 -1.8567028e-05 -9.2528093e-07 -221.49469 0 1500500 -221.49469 -221.49469 -1.9504681e-09 -1.5402596e-08 8.9077331e-09 6.434591e-10 -221.49469 0 1500509 -221.49469 -221.49469 4.3152616e-09 -1.0775116e-08 -2.4472724e-09 2.6168173e-08 -221.49469 0 Loop time of 8.4941 on 1 procs for 793 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.49392765 -221.494689572 -221.494689572 Force two-norm initial, final = 0.423113 6.68252e-11 Force max component initial, final = 0.378519 5.78856e-11 Final line search alpha, max atom move = 1 5.78856e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4962 | 7.4962 | 7.4962 | 0.0 | 88.25 Neigh | 0.19957 | 0.19957 | 0.19957 | 0.0 | 2.35 Comm | 0.18634 | 0.18634 | 0.18634 | 0.0 | 2.19 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.021926 | 0.021926 | 0.021926 | 0.0 | 0.26 Other | | 0.5899 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 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 : 1500509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500509 -221.54955 -221.54955 -59.714772 83.004999 -19.140339 -243.00897 -221.54955 0 1500600 -221.55106 -221.55106 -0.70303565 -0.031359991 -0.71790748 -1.3598395 -221.55106 0 1500700 -221.55107 -221.55107 0.20635786 1.0058013 -0.18318538 -0.20354236 -221.55107 0 1500800 -221.55107 -221.55107 0.061706866 -0.033720009 0.28174039 -0.062899786 -221.55107 0 1500900 -221.55107 -221.55107 0.0016402334 -0.0067156042 0.013658935 -0.0020226302 -221.55107 0 1501000 -221.55107 -221.55107 0.00086594175 0.0007064979 0.0010627739 0.00082855347 -221.55107 0 1501100 -221.55107 -221.55107 0.00021457287 0.00021473452 0.00042769575 1.288356e-06 -221.55107 0 1501172 -221.55107 -221.55107 2.6927811e-06 6.7159989e-06 1.8146338e-06 -4.5228948e-07 -221.55107 0 Loop time of 7.16268 on 1 procs for 663 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 = -221.549549391 -221.551074597 -221.551074597 Force two-norm initial, final = 0.581763 2.01595e-08 Force max component initial, final = 0.537459 1.48491e-08 Final line search alpha, max atom move = 1 1.48491e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0836 | 6.0836 | 6.0836 | 0.0 | 84.94 Neigh | 0.35611 | 0.35611 | 0.35611 | 0.0 | 4.97 Comm | 0.26339 | 0.26339 | 0.26339 | 0.0 | 3.68 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0013108 | 0.0013108 | 0.0013108 | 0.0 | 0.02 Other | | 0.458 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1501172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501172 -221.6202 -221.6202 -74.81388 90.801709 -10.93978 -304.30357 -221.6202 0 1501200 -221.62241 -221.62241 -6.6165779 -3.5139692 -15.810155 -0.52560959 -221.62241 0 1501300 -221.62262 -221.62262 -0.25609395 -0.98544761 0.65877591 -0.44161015 -221.62262 0 1501400 -221.62262 -221.62262 -0.026469853 -0.33436258 0.11735763 0.13759539 -221.62262 0 1501500 -221.62262 -221.62262 0.056000133 0.22791211 -0.16149246 0.10158076 -221.62262 0 1501600 -221.62262 -221.62262 0.00092400633 -0.0059206329 -0.0026519686 0.01134462 -221.62262 0 1501644 -221.62262 -221.62262 -1.082314e-05 0.00027174934 0.00010493607 -0.00040915483 -221.62262 0 Loop time of 5.24295 on 1 procs for 472 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.620201764 -221.622618385 -221.622618385 Force two-norm initial, final = 0.718236 1.365e-06 Force max component initial, final = 0.67289 9.04796e-07 Final line search alpha, max atom move = 1 9.04796e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4313 | 4.4313 | 4.4313 | 0.0 | 84.52 Neigh | 0.29163 | 0.29163 | 0.29163 | 0.0 | 5.56 Comm | 0.16144 | 0.16144 | 0.16144 | 0.0 | 3.08 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.02 Other | | 0.3575 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 87 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501644 -221.70336 -221.70336 -86.499079 105.15579 -10.774019 -353.879 -221.70336 0 1501700 -221.70658 -221.70658 5.7332359 4.1053458 8.3244788 4.769883 -221.70658 0 1501800 -221.70668 -221.70668 -1.1145961 -0.57933928 1.1184687 -3.8829176 -221.70668 0 1501900 -221.7067 -221.7067 -0.12291992 -0.42132977 0.46814978 -0.41557977 -221.7067 0 1502000 -221.70671 -221.70671 -0.050013681 -0.52061908 -0.3625417 0.73311973 -221.70671 0 1502100 -221.70671 -221.70671 0.0070710488 -0.023091357 0.011288943 0.033015561 -221.70671 0 1502200 -221.70671 -221.70671 0.0024551326 -8.4895595e-05 -0.0015061697 0.0089564631 -221.70671 0 1502300 -221.70671 -221.70671 0.0031853529 0.039338375 -0.002160899 -0.027621417 -221.70671 0 1502400 -221.70671 -221.70671 -0.011134153 -0.010354062 -0.013186939 -0.0098614571 -221.70671 0 1502500 -221.70671 -221.70671 -3.5968659e-06 2.9384949e-05 -6.009793e-05 1.9922383e-05 -221.70671 0 1502600 -221.70671 -221.70671 -7.6202784e-08 -1.8130911e-07 4.9140214e-08 -9.6439456e-08 -221.70671 0 1502675 -221.70671 -221.70671 -6.9664255e-10 -6.4289716e-10 -9.6654871e-10 -4.8048177e-10 -221.70671 0 Loop time of 11.3762 on 1 procs for 1031 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.703359123 -221.706707382 -221.706707382 Force two-norm initial, final = 0.835015 3.33883e-12 Force max component initial, final = 0.78232 2.1363e-12 Final line search alpha, max atom move = 1 2.1363e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6468 | 9.6468 | 9.6468 | 0.0 | 84.80 Neigh | 0.56407 | 0.56407 | 0.56407 | 0.0 | 4.96 Comm | 0.24074 | 0.24074 | 0.24074 | 0.0 | 2.12 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.022414 | 0.022414 | 0.022414 | 0.0 | 0.20 Other | | 0.9019 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 162 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 : 1502675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502675 -221.79668 -221.79668 -95.317956 114.37289 -9.1400897 -391.18667 -221.79668 0 1502700 -221.80045 -221.80045 7.6658337 10.517912 4.6875046 7.7920847 -221.80045 0 1502800 -221.80086 -221.80086 -0.33865891 -3.533564 3.7987214 -1.2811341 -221.80086 0 1502900 -221.80087 -221.80087 -0.21849342 -0.98012572 -0.0026220179 0.32726749 -221.80087 0 1503000 -221.80087 -221.80087 0.048320603 -0.15784694 0.39732536 -0.094516615 -221.80087 0 1503100 -221.80087 -221.80087 0.00020741925 -0.00062369552 0.00120609 3.9863282e-05 -221.80087 0 1503200 -221.80087 -221.80087 -1.0757067e-05 0.00010069813 -0.00012491215 -8.0571792e-06 -221.80087 0 1503300 -221.80087 -221.80087 9.1341991e-08 -6.6984685e-07 1.8583362e-06 -9.1446341e-07 -221.80087 0 1503400 -221.80087 -221.80087 8.7823016e-10 6.1173318e-10 2.4072509e-09 -3.8429358e-10 -221.80087 0 1503461 -221.80087 -221.80087 -1.7725618e-09 -5.1778442e-10 -1.8444691e-09 -2.9554319e-09 -221.80087 0 Loop time of 8.59035 on 1 procs for 786 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 = -221.796676894 -221.800872641 -221.800872641 Force two-norm initial, final = 0.92194 1.04729e-11 Force max component initial, final = 0.864551 6.53241e-12 Final line search alpha, max atom move = 1 6.53241e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3366 | 7.3366 | 7.3366 | 0.0 | 85.40 Neigh | 0.53653 | 0.53653 | 0.53653 | 0.0 | 6.25 Comm | 0.15768 | 0.15768 | 0.15768 | 0.0 | 1.84 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 0.02 Other | | 0.5577 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1503461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503461 -221.89683 -221.89683 -93.61369 131.83616 -3.1388754 -409.53836 -221.89683 0 1503500 -221.90114 -221.90114 -11.960563 -19.398502 0.058800077 -16.541988 -221.90114 0 1503600 -221.90155 -221.90155 -21.714912 -24.227067 -35.7611 -5.1565696 -221.90155 0 1503700 -221.90156 -221.90156 -0.07943994 0.075079042 0.0026543601 -0.31605322 -221.90156 0 1503800 -221.90156 -221.90156 0.24966764 0.21498871 0.38926533 0.14474887 -221.90156 0 1503900 -221.90156 -221.90156 -0.0051788725 0.0062620323 -0.015446066 -0.0063525838 -221.90156 0 1504000 -221.90156 -221.90156 -0.037583482 -0.040249052 0.00067039212 -0.073171787 -221.90156 0 1504100 -221.90156 -221.90156 -0.0023034502 -0.0041568221 0.0020031756 -0.004756704 -221.90156 0 1504114 -221.90156 -221.90156 -0.0083161407 -0.0082488834 -0.01319695 -0.0035025886 -221.90156 0 Loop time of 7.058 on 1 procs for 653 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 = -221.896831061 -221.901557619 -221.901557619 Force two-norm initial, final = 0.972866 3.57894e-05 Force max component initial, final = 0.904833 2.91511e-05 Final line search alpha, max atom move = 1 2.91511e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0693 | 6.0693 | 6.0693 | 0.0 | 85.99 Neigh | 0.42324 | 0.42324 | 0.42324 | 0.0 | 6.00 Comm | 0.13351 | 0.13351 | 0.13351 | 0.0 | 1.89 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.02 Other | | 0.4305 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504114 -221.99947 -221.99947 -94.597465 124.24262 2.4393066 -410.47432 -221.99947 0 1504200 -222.00426 -222.00426 -3.3973636 16.555774 -9.066395 -17.68147 -222.00426 0 1504300 -222.00435 -222.00435 -0.59142726 -0.24850481 -1.4504257 -0.075351257 -222.00435 0 1504400 -222.00435 -222.00435 -0.10559382 -0.10984531 -0.13062936 -0.076306784 -222.00435 0 1504500 -222.00435 -222.00435 -0.052549125 0.46330238 -0.6958104 0.074860645 -222.00435 0 1504565 -222.00435 -222.00435 0.0025732883 0.0025668289 0.0034829638 0.0016700723 -222.00435 0 Loop time of 5.2537 on 1 procs for 451 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.99947445 -222.004349693 -222.004349693 Force two-norm initial, final = 0.970275 1.12437e-05 Force max component initial, final = 0.90663 7.6913e-06 Final line search alpha, max atom move = 1 7.6913e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.06 | 4.06 | 4.06 | 0.0 | 77.28 Neigh | 0.57493 | 0.57493 | 0.57493 | 0.0 | 10.94 Comm | 0.17894 | 0.17894 | 0.17894 | 0.0 | 3.41 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.00 Modify | 0.01746 | 0.01746 | 0.01746 | 0.0 | 0.33 Other | | 0.4222 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 147 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 : 1504565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504565 -222.09764 -222.09764 -95.463643 93.785317 8.8425358 -389.01878 -222.09764 0 1504600 -222.10187 -222.10187 -3.2774861 -19.083497 8.5742761 0.67676252 -222.10187 0 1504700 -222.10211 -222.10211 1.3589412 2.6934324 2.3198501 -0.93645881 -222.10211 0 1504800 -222.10212 -222.10212 -0.1718452 -0.78890141 -0.58022204 0.85358786 -222.10212 0 1504900 -222.10212 -222.10212 -0.98467848 -1.2895611 -0.91685941 -0.74761498 -222.10212 0 1505000 -222.10212 -222.10212 0.16707615 -0.14857295 0.46392059 0.1858808 -222.10212 0 1505100 -222.10212 -222.10212 0.020038964 0.054752509 -0.17775437 0.18311875 -222.10212 0 1505200 -222.10212 -222.10212 0.025697762 -0.10691759 0.1014137 0.082597178 -222.10212 0 1505300 -222.10212 -222.10212 0.11915651 0.16177027 0.11661245 0.079086803 -222.10212 0 1505400 -222.10212 -222.10212 -0.00036560357 0.0011614029 -0.0049472184 0.0026890049 -222.10212 0 1505496 -222.10212 -222.10212 -2.0199988e-05 2.5748501e-05 -9.5346751e-05 8.9982858e-06 -222.10212 0 Loop time of 10.1533 on 1 procs for 931 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.097636187 -222.102118818 -222.102118818 Force two-norm initial, final = 0.906538 5.83498e-07 Force max component initial, final = 0.858989 2.10487e-07 Final line search alpha, max atom move = 1 2.10487e-07 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5812 | 8.5812 | 8.5812 | 0.0 | 84.52 Neigh | 0.6084 | 0.6084 | 0.6084 | 0.0 | 5.99 Comm | 0.30265 | 0.30265 | 0.30265 | 0.0 | 2.98 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0019128 | 0.0019128 | 0.0019128 | 0.0 | 0.02 Other | | 0.6589 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1505496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505496 -222.18357 -222.18357 -82.266592 69.204851 20.947973 -336.9526 -222.18357 0 1505500 -222.18563 -222.18563 137.52138 87.355982 333.05464 -7.8464681 -222.18563 0 1505600 -222.18703 -222.18703 2.9641477 8.0805262 3.7260818 -2.9141649 -222.18703 0 1505700 -222.18706 -222.18706 0.79206488 1.2963724 0.83383213 0.24599016 -222.18706 0 1505800 -222.18706 -222.18706 -0.90809466 -0.50886239 -1.3405775 -0.87484407 -222.18706 0 1505900 -222.18706 -222.18706 -0.090187099 0.014140571 -0.12371208 -0.16098978 -222.18706 0 1506000 -222.18706 -222.18706 -0.028854343 0.071868599 -0.092391662 -0.066039968 -222.18706 0 1506100 -222.18706 -222.18706 -0.0017182449 -0.018004357 0.01777538 -0.0049257576 -222.18706 0 1506200 -222.18706 -222.18706 -0.0018858126 -0.0033818256 -0.038703663 0.036428051 -222.18706 0 1506267 -222.18706 -222.18706 -0.00028310602 -0.00016190399 0.00019734272 -0.00088475681 -222.18706 0 Loop time of 8.28875 on 1 procs for 771 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.183570577 -222.187056662 -222.187056662 Force two-norm initial, final = 0.781127 7.01174e-06 Force max component initial, final = 0.743813 1.95335e-06 Final line search alpha, max atom move = 1 1.95335e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2015 | 7.2015 | 7.2015 | 0.0 | 86.88 Neigh | 0.35402 | 0.35402 | 0.35402 | 0.0 | 4.27 Comm | 0.17095 | 0.17095 | 0.17095 | 0.0 | 2.06 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.021925 | 0.021925 | 0.021925 | 0.0 | 0.26 Other | | 0.5401 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 89 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506267 -222.25037 -222.25037 -63.360873 34.071311 35.815181 -259.96911 -222.25037 0 1506300 -222.25219 -222.25219 21.43725 -3.6485677 11.218936 56.741382 -222.25219 0 1506400 -222.25243 -222.25243 -4.7430883 -9.6129304 -3.0929118 -1.5234229 -222.25243 0 1506500 -222.25245 -222.25245 0.21492727 -0.68602172 0.75263426 0.57816927 -222.25245 0 1506600 -222.25245 -222.25245 0.026293981 0.052028238 0.054914652 -0.028060948 -222.25245 0 1506700 -222.25245 -222.25245 -0.00011828083 -0.00060273677 -0.00035728936 0.00060518362 -222.25245 0 1506787 -222.25245 -222.25245 -0.00039976564 0.00099920734 -0.0003346634 -0.0018638409 -222.25245 0 Loop time of 5.9975 on 1 procs for 520 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 = -222.250371215 -222.252446514 -222.252446514 Force two-norm initial, final = 0.600156 4.73894e-06 Force max component initial, final = 0.573722 4.11381e-06 Final line search alpha, max atom move = 1 4.11381e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8836 | 4.8836 | 4.8836 | 0.0 | 81.43 Neigh | 0.5889 | 0.5889 | 0.5889 | 0.0 | 9.82 Comm | 0.10103 | 0.10103 | 0.10103 | 0.0 | 1.68 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.02 Other | | 0.4227 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 150 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 : 1506787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506787 -222.29206 -222.29206 -53.456654 -30.53923 50.945918 -180.77665 -222.29206 0 1506800 -222.29276 -222.29276 -15.875786 3.5254012 -1.9817823 -49.170976 -222.29276 0 1506900 -222.29298 -222.29298 -0.16455904 -4.8992296 7.8818924 -3.4763399 -222.29298 0 1507000 -222.29302 -222.29302 -1.5379067 4.3799505 -1.3069997 -7.6866708 -222.29302 0 1507100 -222.29302 -222.29302 0.73058221 1.1651421 -0.56637681 1.5929813 -222.29302 0 1507200 -222.29303 -222.29303 -0.31463509 -0.13862399 -0.5952178 -0.21006348 -222.29303 0 1507300 -222.29303 -222.29303 -0.019894143 0.019286021 -0.10068843 0.021719979 -222.29303 0 1507400 -222.29303 -222.29303 0.19473894 0.22305649 -0.064324781 0.42548509 -222.29303 0 1507500 -222.29303 -222.29303 0.27888511 -0.3544725 0.58804407 0.60308374 -222.29303 0 1507600 -222.29303 -222.29303 0.018048271 0.050886329 0.02899807 -0.025739585 -222.29303 0 1507700 -222.29303 -222.29303 0.0020839809 0.0035881133 -0.00047851003 0.0031423395 -222.29303 0 1507800 -222.29303 -222.29303 0.0032298412 0.0062029673 0.0029708093 0.0005157471 -222.29303 0 1507850 -222.29303 -222.29303 0.00011871142 -0.00032512499 -0.00080746115 0.0014887204 -222.29303 0 Loop time of 11.8058 on 1 procs for 1063 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 = -222.292063566 -222.293026392 -222.293026392 Force two-norm initial, final = 0.429419 4.48023e-06 Force max component initial, final = 0.398884 3.28503e-06 Final line search alpha, max atom move = 1 3.28503e-06 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6395 | 9.6395 | 9.6395 | 0.0 | 81.65 Neigh | 0.93437 | 0.93437 | 0.93437 | 0.0 | 7.91 Comm | 0.33998 | 0.33998 | 0.33998 | 0.0 | 2.88 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0021451 | 0.0021451 | 0.0021451 | 0.0 | 0.02 Other | | 0.8895 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 206 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 : 1507850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507850 -222.30476 -222.30476 -18.996058 -58.477071 65.210013 -63.721115 -222.30476 0 1507900 -222.30488 -222.30488 2.6619876 4.1576694 3.4500265 0.37826693 -222.30488 0 1508000 -222.30488 -222.30488 -0.64755051 -1.5308043 0.9936888 -1.405536 -222.30488 0 1508100 -222.30488 -222.30488 -0.59217955 -0.3209316 -0.46754388 -0.98806317 -222.30488 0 1508200 -222.30488 -222.30488 -0.46213535 -0.45576405 -0.58601533 -0.34462667 -222.30488 0 1508300 -222.30488 -222.30488 8.7746206e-05 -0.049465516 0.020658653 0.029070102 -222.30488 0 1508400 -222.30488 -222.30488 0.0008552517 0.00032249069 0.0024359297 -0.00019266527 -222.30488 0 1508500 -222.30488 -222.30488 -0.0011443698 -0.0012627038 -0.00083255474 -0.0013378508 -222.30488 0 1508600 -222.30488 -222.30488 -2.3655551e-07 7.6021247e-06 8.7696389e-06 -1.708143e-05 -222.30488 0 1508693 -222.30488 -222.30488 -3.9658248e-09 -1.8803071e-09 -9.6778588e-09 -3.3930862e-10 -222.30488 0 Loop time of 8.86695 on 1 procs for 843 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.304761154 -222.304879595 -222.304879595 Force two-norm initial, final = 0.240834 2.6442e-11 Force max component initial, final = 0.143864 2.13474e-11 Final line search alpha, max atom move = 1 2.13474e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1364 | 8.1364 | 8.1364 | 0.0 | 91.76 Neigh | 0.117 | 0.117 | 0.117 | 0.0 | 1.32 Comm | 0.18674 | 0.18674 | 0.18674 | 0.0 | 2.11 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.022153 | 0.022153 | 0.022153 | 0.0 | 0.25 Other | | 0.4044 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508693 -222.28848 -222.28848 1.8253336 -120.83809 65.203539 61.110549 -222.28848 0 1508700 -222.28861 -222.28861 12.355813 1.299872 20.420354 15.347214 -222.28861 0 1508800 -222.28865 -222.28865 0.20633636 1.2621778 -0.10749027 -0.53567847 -222.28865 0 1508900 -222.28865 -222.28865 -0.053912244 0.033568748 0.29910327 -0.49440875 -222.28865 0 1509000 -222.28865 -222.28865 -0.14861225 -0.19824102 -0.067104713 -0.18049103 -222.28865 0 1509100 -222.28865 -222.28865 0.0044518387 0.0099603004 -0.01778079 0.021176005 -222.28865 0 1509200 -222.28865 -222.28865 -0.0015644151 -0.002280419 -0.00090631814 -0.001506508 -222.28865 0 1509244 -222.28865 -222.28865 -7.5330214e-06 3.5081477e-05 -0.00010075209 4.3071546e-05 -222.28865 0 Loop time of 5.82543 on 1 procs for 551 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.288477131 -222.288651203 -222.288651203 Force two-norm initial, final = 0.333517 2.64128e-07 Force max component initial, final = 0.266576 2.22236e-07 Final line search alpha, max atom move = 1 2.22236e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1589 | 5.1589 | 5.1589 | 0.0 | 88.56 Neigh | 0.086611 | 0.086611 | 0.086611 | 0.0 | 1.49 Comm | 0.16079 | 0.16079 | 0.16079 | 0.0 | 2.76 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.017411 | 0.017411 | 0.017411 | 0.0 | 0.30 Other | | 0.4015 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1509244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509244 -222.24942 -222.24942 23.987824 -162.08262 92.392898 141.65319 -222.24942 0 1509300 -222.25023 -222.25023 5.4295079 0.66449376 -6.2134266 21.837456 -222.25023 0 1509400 -222.25026 -222.25026 0.49620013 0.51677771 -0.6854143 1.657237 -222.25026 0 1509500 -222.25027 -222.25027 0.30915557 0.38121365 0.35780826 0.18844481 -222.25027 0 1509600 -222.25027 -222.25027 -0.070501433 -0.078099173 1.1931692 -1.3265743 -222.25027 0 1509700 -222.25027 -222.25027 0.0046066472 -0.058872 0.10452846 -0.03183652 -222.25027 0 1509800 -222.25027 -222.25027 0.00033995738 0.00034639208 0.00033344278 0.00034003727 -222.25027 0 1509900 -222.25027 -222.25027 2.2884672e-05 4.1026812e-05 3.6383717e-05 -8.7565138e-06 -222.25027 0 1509933 -222.25027 -222.25027 4.5185743e-06 -5.1679525e-06 -2.4986507e-06 2.1222326e-05 -222.25027 0 Loop time of 7.43333 on 1 procs for 689 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.249424602 -222.250267835 -222.250267835 Force two-norm initial, final = 0.523793 4.86247e-08 Force max component initial, final = 0.357566 4.68139e-08 Final line search alpha, max atom move = 1 4.68139e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6736 | 6.6736 | 6.6736 | 0.0 | 89.78 Neigh | 0.12403 | 0.12403 | 0.12403 | 0.0 | 1.67 Comm | 0.18075 | 0.18075 | 0.18075 | 0.0 | 2.43 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 0.02 Other | | 0.4533 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 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 : 1509933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509933 -222.19356 -222.19356 55.405142 -156.06234 89.383736 232.89403 -222.19356 0 1510000 -222.19516 -222.19516 -1.4238636 -1.717184 -7.637231 5.0828243 -222.19516 0 1510100 -222.19521 -222.19521 -0.61668731 -0.53424396 0.50677567 -1.8225936 -222.19521 0 1510200 -222.19522 -222.19522 0.79321177 1.1301993 0.66248594 0.58695008 -222.19522 0 1510300 -222.19522 -222.19522 0.004212426 0.024812251 -0.035720576 0.023545603 -222.19522 0 1510400 -222.19522 -222.19522 -0.0063931568 -0.031637403 0.014828151 -0.0023702187 -222.19522 0 1510500 -222.19522 -222.19522 -0.0027241753 0.014071068 -0.0061632267 -0.016080367 -222.19522 0 1510600 -222.19522 -222.19522 -0.0088018712 -0.010260187 -0.0053874904 -0.010757936 -222.19522 0 1510700 -222.19522 -222.19522 0.0006522539 0.0010670198 -2.8205126e-06 0.00089256239 -222.19522 0 1510800 -222.19522 -222.19522 -1.2351546e-06 -8.6934307e-07 -1.5078147e-06 -1.3283059e-06 -222.19522 0 1510816 -222.19522 -222.19522 4.3561493e-07 2.2552765e-06 -5.4216999e-07 -4.0626173e-07 -222.19522 0 Loop time of 9.6903 on 1 procs for 883 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 = -222.193558709 -222.195217283 -222.195217283 Force two-norm initial, final = 0.661045 5.21017e-09 Force max component initial, final = 0.513831 4.97804e-09 Final line search alpha, max atom move = 1 4.97804e-09 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1888 | 8.1888 | 8.1888 | 0.0 | 84.51 Neigh | 0.49294 | 0.49294 | 0.49294 | 0.0 | 5.09 Comm | 0.30166 | 0.30166 | 0.30166 | 0.0 | 3.11 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0016875 | 0.0016875 | 0.0016875 | 0.0 | 0.02 Other | | 0.7048 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 132 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 : 1510816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510816 -222.24503 -222.24503 -64.046795 -11.087517 41.554329 -222.6072 -222.24503 0 1510900 -222.24638 -222.24638 -0.36293181 -1.699866 1.4685692 -0.8574987 -222.24638 0 1511000 -222.24639 -222.24639 -0.26949757 -0.23766702 -0.33892404 -0.23190164 -222.24639 0 1511100 -222.24639 -222.24639 0.15619089 0.14540438 0.17898881 0.14417949 -222.24639 0 1511200 -222.24639 -222.24639 0.0037331222 0.048928059 -0.078821743 0.041093051 -222.24639 0 1511300 -222.24639 -222.24639 0.0018349353 0.0014522724 0.00043702973 0.0036155038 -222.24639 0 1511400 -222.24639 -222.24639 -0.0003521453 -0.00038329746 -0.00045019361 -0.00022294484 -222.24639 0 1511500 -222.24639 -222.24639 1.0531034e-05 1.0883344e-05 1.7946049e-05 2.7637094e-06 -222.24639 0 1511600 -222.24639 -222.24639 6.5482922e-10 1.6560983e-09 4.6433959e-10 -1.5595024e-10 -222.24639 0 1511608 -222.24639 -222.24639 -5.249221e-09 -1.6299015e-08 -7.2474037e-10 1.2760923e-09 -222.24639 0 Loop time of 8.61712 on 1 procs for 792 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 = -222.245029073 -222.246394444 -222.246394444 Force two-norm initial, final = 0.51224 3.64245e-11 Force max component initial, final = 0.491222 3.59608e-11 Final line search alpha, max atom move = 1 3.59608e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6509 | 7.6509 | 7.6509 | 0.0 | 88.79 Neigh | 0.41657 | 0.41657 | 0.41657 | 0.0 | 4.83 Comm | 0.15348 | 0.15348 | 0.15348 | 0.0 | 1.78 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.001596 | 0.001596 | 0.001596 | 0.0 | 0.02 Other | | 0.3943 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 1511608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511608 -222.18663 -222.18663 72.660496 -158.52976 112.38861 264.12263 -222.18663 0 1511700 -222.18852 -222.18852 0.47524927 13.055887 -4.0100209 -7.620118 -222.18852 0 1511800 -222.18854 -222.18854 -0.17053238 -0.19645571 0.72960362 -1.044745 -222.18854 0 1511900 -222.18854 -222.18854 0.63939571 0.39831373 0.90843528 0.61143812 -222.18854 0 1512000 -222.18854 -222.18854 -0.011937405 -0.0088307721 0.0040465741 -0.031028017 -222.18854 0 1512100 -222.18854 -222.18854 0.0008328735 -0.0052164704 0.0034449766 0.0042701143 -222.18854 0 1512200 -222.18854 -222.18854 0.0038660588 0.0066606322 0.00059364487 0.0043438992 -222.18854 0 1512224 -222.18854 -222.18854 0.00012773705 0.00020775546 0.00022931626 -5.3860566e-05 -222.18854 0 Loop time of 6.82828 on 1 procs for 616 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.18663498 -222.188542002 -222.188542002 Force two-norm initial, final = 0.735537 1.48128e-06 Force max component initial, final = 0.582735 5.05942e-07 Final line search alpha, max atom move = 1 5.05942e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7453 | 5.7453 | 5.7453 | 0.0 | 84.14 Neigh | 0.42019 | 0.42019 | 0.42019 | 0.0 | 6.15 Comm | 0.17335 | 0.17335 | 0.17335 | 0.0 | 2.54 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0012627 | 0.0012627 | 0.0012627 | 0.0 | 0.02 Other | | 0.488 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 1512224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512224 -222.12442 -222.12442 64.008158 -164.00784 94.056284 261.97603 -222.12442 0 1512300 -222.12637 -222.12637 -2.042495 2.9509405 -5.2220193 -3.8564062 -222.12637 0 1512400 -222.12639 -222.12639 0.14812032 0.04390723 -0.16786088 0.5683146 -222.12639 0 1512500 -222.12639 -222.12639 0.060743266 0.088658657 0.12839596 -0.034824822 -222.12639 0 1512600 -222.12639 -222.12639 0.037212184 0.083647964 -0.0016164056 0.029604994 -222.12639 0 1512700 -222.12639 -222.12639 6.34698e-06 -7.6965656e-05 0.00024173713 -0.00014573053 -222.12639 0 1512800 -222.12639 -222.12639 2.9105149e-08 -9.9992344e-07 8.4062357e-07 2.4661532e-07 -222.12639 0 1512900 -222.12639 -222.12639 -3.6949601e-08 -5.9800286e-08 -7.4069615e-08 2.3021098e-08 -222.12639 0 1512978 -222.12639 -222.12639 4.3574255e-09 7.2797397e-09 2.4588448e-09 3.333692e-09 -222.12639 0 Loop time of 8.07078 on 1 procs for 754 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 = -222.124421473 -222.126392431 -222.126392431 Force two-norm initial, final = 0.726355 2.32021e-11 Force max component initial, final = 0.578106 1.60713e-11 Final line search alpha, max atom move = 1 1.60713e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0639 | 7.0639 | 7.0639 | 0.0 | 87.52 Neigh | 0.3016 | 0.3016 | 0.3016 | 0.0 | 3.74 Comm | 0.15618 | 0.15618 | 0.15618 | 0.0 | 1.94 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.021907 | 0.021907 | 0.021907 | 0.0 | 0.27 Other | | 0.527 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 1512978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512978 -222.06394 -222.06394 63.164585 -149.18921 82.85193 255.83104 -222.06394 0 1513000 -222.06556 -222.06556 -1.509497 8.1961417 -5.7826475 -6.9419851 -222.06556 0 1513100 -222.06577 -222.06577 0.65231053 3.6820966 -1.6080259 -0.11713911 -222.06577 0 1513200 -222.06577 -222.06577 -0.27223411 -0.47589675 -0.014793224 -0.32601237 -222.06577 0 1513300 -222.06577 -222.06577 0.063456251 -0.019193419 -0.080234038 0.28979621 -222.06577 0 1513400 -222.06577 -222.06577 0.012344734 0.037789173 0.012701214 -0.013456184 -222.06577 0 1513500 -222.06577 -222.06577 0.0026622071 0.00052110608 0.0041407753 0.0033247398 -222.06577 0 1513556 -222.06577 -222.06577 0.0011242333 0.00044711542 0.0038501303 -0.00092454586 -222.06577 0 Loop time of 6.07126 on 1 procs for 578 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 = -222.063935166 -222.065770543 -222.065770543 Force two-norm initial, final = 0.691963 9.15894e-06 Force max component initial, final = 0.564641 8.49794e-06 Final line search alpha, max atom move = 1 8.49794e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1891 | 5.1891 | 5.1891 | 0.0 | 85.47 Neigh | 0.2313 | 0.2313 | 0.2313 | 0.0 | 3.81 Comm | 0.14446 | 0.14446 | 0.14446 | 0.0 | 2.38 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.02 Other | | 0.5051 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1513556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513556 -222.01014 -222.01014 56.939593 -126.73163 69.011979 228.53843 -222.01014 0 1513600 -222.01151 -222.01151 -15.888265 -23.942582 -17.855416 -5.8667977 -222.01151 0 1513700 -222.01158 -222.01158 -0.45487205 0.027556647 -0.66459948 -0.72757332 -222.01158 0 1513800 -222.01158 -222.01158 0.098994544 -0.054057667 0.25584228 0.095199018 -222.01158 0 1513900 -222.01158 -222.01158 -0.094969924 -0.18106678 -0.021650394 -0.0821926 -222.01158 0 1514000 -222.01158 -222.01158 -2.6275013e-05 -0.0057263403 0.0010330347 0.0046144806 -222.01158 0 1514025 -222.01158 -222.01158 0.0025344776 0.0015158085 0.0030977928 0.0029898313 -222.01158 0 Loop time of 5.05936 on 1 procs for 469 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 = -222.01014019 -222.011582427 -222.011582427 Force two-norm initial, final = 0.608488 1.09216e-05 Force max component initial, final = 0.504491 6.83865e-06 Final line search alpha, max atom move = 1 6.83865e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3697 | 4.3697 | 4.3697 | 0.0 | 86.37 Neigh | 0.23332 | 0.23332 | 0.23332 | 0.0 | 4.61 Comm | 0.15955 | 0.15955 | 0.15955 | 0.0 | 3.15 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.00 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.02 Other | | 0.2957 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514025 -221.96643 -221.96643 46.749093 -98.953541 53.57321 185.62761 -221.96643 0 1514100 -221.96735 -221.96735 1.490036 2.4357148 1.7831031 0.25129003 -221.96735 0 1514200 -221.96738 -221.96738 -2.1400331 0.14064943 -2.5144655 -4.0462833 -221.96738 0 1514300 -221.96738 -221.96738 0.16066268 0.12648114 0.17904336 0.17646355 -221.96738 0 1514400 -221.96738 -221.96738 -0.24015727 -0.30926697 -0.21754483 -0.19366002 -221.96738 0 1514500 -221.96738 -221.96738 0.045897455 -0.016993594 0.071988673 0.082697288 -221.96738 0 1514600 -221.96738 -221.96738 -0.0015223409 -0.014005135 -0.00068832401 0.010126436 -221.96738 0 1514648 -221.96738 -221.96738 -0.00023051394 -5.4160283e-05 0.00063653697 -0.0012739185 -221.96738 0 Loop time of 6.70546 on 1 procs for 623 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 = -221.966433013 -221.967377025 -221.967377025 Force two-norm initial, final = 0.488876 1.08892e-05 Force max component initial, final = 0.409831 2.8124e-06 Final line search alpha, max atom move = 1 2.8124e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.748 | 5.748 | 5.748 | 0.0 | 85.72 Neigh | 0.30088 | 0.30088 | 0.30088 | 0.0 | 4.49 Comm | 0.084263 | 0.084263 | 0.084263 | 0.0 | 1.26 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.01 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.02 Other | | 0.5707 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 66 Dangerous builds = 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 : 1514648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514648 -221.93533 -221.93533 47.275517 -53.412682 42.418252 152.82098 -221.93533 0 1514700 -221.93586 -221.93586 -0.27323628 -2.4531842 1.5157773 0.11769812 -221.93586 0 1514800 -221.93588 -221.93588 -0.031239294 0.026306468 0.65518498 -0.77520933 -221.93588 0 1514900 -221.93588 -221.93588 -0.3569337 -0.50785023 -0.0440621 -0.51888876 -221.93588 0 1515000 -221.93588 -221.93588 -0.041720993 0.079650292 -0.17227724 -0.032536033 -221.93588 0 1515100 -221.93588 -221.93588 -0.097789035 0.056224 -0.24643062 -0.10316049 -221.93588 0 1515200 -221.93588 -221.93588 -0.00091531804 0.00056895519 -0.0011988247 -0.0021160846 -221.93588 0 1515300 -221.93588 -221.93588 -6.5396739e-05 2.0676135e-05 -0.00010694286 -0.00010992349 -221.93588 0 1515400 -221.93588 -221.93588 -6.6084935e-10 -3.6426702e-08 -1.3276375e-08 4.7720528e-08 -221.93588 0 1515448 -221.93588 -221.93588 1.6322899e-08 5.8965013e-09 1.012941e-08 3.2942785e-08 -221.93588 0 Loop time of 8.49453 on 1 procs for 800 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 = -221.935325971 -221.935881564 -221.935881564 Force two-norm initial, final = 0.376306 7.85748e-11 Force max component initial, final = 0.337444 7.27393e-11 Final line search alpha, max atom move = 1 7.27393e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4836 | 7.4836 | 7.4836 | 0.0 | 88.10 Neigh | 0.21822 | 0.21822 | 0.21822 | 0.0 | 2.57 Comm | 0.18567 | 0.18567 | 0.18567 | 0.0 | 2.19 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.017902 | 0.017902 | 0.017902 | 0.0 | 0.21 Other | | 0.5889 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 62 Dangerous builds = 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 : 1515448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515448 -221.91878 -221.91878 38.660476 -10.012664 32.01746 93.976632 -221.91878 0 1515500 -221.91899 -221.91899 -1.1461592 -2.9657071 0.83984229 -1.3126128 -221.91899 0 1515600 -221.919 -221.919 -0.31427595 0.90375931 0.37235456 -2.2189417 -221.919 0 1515700 -221.919 -221.919 -0.48082495 -0.41770807 -0.84805772 -0.17670906 -221.919 0 1515800 -221.919 -221.919 0.017422607 -0.053712888 0.021781858 0.084198851 -221.919 0 1515900 -221.919 -221.919 0.017601918 0.028002088 0.0077898406 0.017013825 -221.919 0 1516000 -221.919 -221.919 0.0015924532 0.005669964 -0.0044718845 0.0035792802 -221.919 0 1516100 -221.919 -221.919 5.757102e-05 4.8367682e-05 7.4122838e-05 5.022254e-05 -221.919 0 1516200 -221.919 -221.919 1.1841847e-08 6.1427187e-08 -5.5433257e-08 2.9531612e-08 -221.919 0 1516288 -221.919 -221.919 -6.4767322e-09 -4.7169354e-09 -5.9426184e-09 -8.7706429e-09 -221.919 0 Loop time of 8.92437 on 1 procs for 840 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.918781226 -221.918997119 -221.918997119 Force two-norm initial, final = 0.224382 3.45073e-11 Force max component initial, final = 0.207537 1.93692e-11 Final line search alpha, max atom move = 1 1.93692e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9655 | 7.9655 | 7.9655 | 0.0 | 89.26 Neigh | 0.14029 | 0.14029 | 0.14029 | 0.0 | 1.57 Comm | 0.233 | 0.233 | 0.233 | 0.0 | 2.61 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.042288 | 0.042288 | 0.042288 | 0.0 | 0.47 Other | | 0.543 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516288 -221.91789 -221.91789 1.1732467 -3.8740891 1.9116029 5.4822263 -221.91789 0 1516300 -221.9179 -221.9179 2.2720028 4.8454096 -2.304796 4.2753949 -221.9179 0 1516400 -221.9179 -221.9179 0.4788214 0.2786984 0.50889677 0.64886902 -221.9179 0 1516500 -221.9179 -221.9179 0.075886027 0.0832043 0.31108912 -0.16663534 -221.9179 0 1516600 -221.9179 -221.9179 0.16520415 -0.021551728 0.25126311 0.26590107 -221.9179 0 1516697 -221.9179 -221.9179 -0.0076960117 -0.012466352 -0.003461271 -0.0071604118 -221.9179 0 Loop time of 4.23779 on 1 procs for 409 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 = -221.917886219 -221.917902176 -221.917902176 Force two-norm initial, final = 0.0199286 3.47064e-05 Force max component initial, final = 0.0121081 2.75336e-05 Final line search alpha, max atom move = 1 2.75336e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7708 | 3.7708 | 3.7708 | 0.0 | 88.98 Neigh | 0.026928 | 0.026928 | 0.026928 | 0.0 | 0.64 Comm | 0.094367 | 0.094367 | 0.094367 | 0.0 | 2.23 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.02 Other | | 0.3447 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1516697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516697 -221.93206 -221.93206 -21.745681 16.681459 -22.414673 -59.503828 -221.93206 0 1516700 -221.93207 -221.93207 8.4186349 -22.001068 32.148032 15.10894 -221.93207 0 1516800 -221.93215 -221.93215 0.69962025 -0.15278572 1.0813516 1.1702948 -221.93215 0 1516900 -221.93216 -221.93216 0.31157168 0.095706022 0.53266668 0.30634234 -221.93216 0 1517000 -221.93216 -221.93216 0.20693443 0.18656044 0.59715735 -0.1629145 -221.93216 0 1517100 -221.93216 -221.93216 -0.031899709 -0.033132505 0.18443463 -0.24700125 -221.93216 0 1517130 -221.93216 -221.93216 -0.011026448 -0.016829558 -0.0065034142 -0.0097463727 -221.93216 0 Loop time of 4.69287 on 1 procs for 433 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 = -221.932055256 -221.932155968 -221.932155968 Force two-norm initial, final = 0.14844 6.34826e-05 Force max component initial, final = 0.131422 3.71671e-05 Final line search alpha, max atom move = 1 3.71671e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0445 | 4.0445 | 4.0445 | 0.0 | 86.18 Neigh | 0.14732 | 0.14732 | 0.14732 | 0.0 | 3.14 Comm | 0.13806 | 0.13806 | 0.13806 | 0.0 | 2.94 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.00 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.02 Other | | 0.362 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1517130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517130 -221.96011 -221.96011 -29.1454 59.374966 -31.792777 -115.01839 -221.96011 0 1517200 -221.96048 -221.96048 0.39593183 1.0670267 -0.44966809 0.57043686 -221.96048 0 1517300 -221.96049 -221.96049 0.017749573 0.0071541433 -0.019127179 0.065221755 -221.96049 0 1517400 -221.96049 -221.96049 0.041380452 0.21431161 -0.067529507 -0.022640745 -221.96049 0 1517500 -221.96049 -221.96049 -0.0019183218 -0.0029028013 -0.0020302909 -0.00082187335 -221.96049 0 1517600 -221.96049 -221.96049 -9.3736845e-07 6.9835619e-06 -1.0897875e-06 -8.7058797e-06 -221.96049 0 1517603 -221.96049 -221.96049 4.1228523e-07 -2.7501787e-06 1.7234149e-06 2.2636194e-06 -221.96049 0 Loop time of 5.08447 on 1 procs for 473 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 = -221.960111098 -221.960486484 -221.960486484 Force two-norm initial, final = 0.300303 4.11865e-08 Force max component initial, final = 0.254017 8.32689e-09 Final line search alpha, max atom move = 1 8.32689e-09 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2946 | 4.2946 | 4.2946 | 0.0 | 84.46 Neigh | 0.16657 | 0.16657 | 0.16657 | 0.0 | 3.28 Comm | 0.20203 | 0.20203 | 0.20203 | 0.0 | 3.97 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.00 Modify | 0.021335 | 0.021335 | 0.021335 | 0.0 | 0.42 Other | | 0.3998 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1517603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517603 -222.00065 -222.00065 -41.547284 89.169586 -47.010085 -166.80135 -222.00065 0 1517700 -222.00142 -222.00142 3.0303199 7.5193545 -2.9115711 4.4831762 -222.00142 0 1517800 -222.00144 -222.00144 0.11010075 0.35993173 -0.93868503 0.90905554 -222.00144 0 1517900 -222.00144 -222.00144 0.24981676 -0.0033624488 0.34118927 0.41162345 -222.00144 0 1518000 -222.00144 -222.00144 -0.012535588 -0.16039852 0.15794245 -0.035150689 -222.00144 0 1518100 -222.00144 -222.00144 0.00064378223 -0.00042961662 0.0016904557 0.00067050758 -222.00144 0 1518200 -222.00144 -222.00144 2.8171075e-06 -1.9272638e-06 7.6776662e-06 2.7009201e-06 -222.00144 0 1518300 -222.00144 -222.00144 5.0060441e-06 1.1256095e-05 5.6957386e-07 3.192463e-06 -222.00144 0 1518400 -222.00144 -222.00144 -5.1192566e-09 5.1502648e-09 -6.2386498e-09 -1.4269385e-08 -222.00144 0 1518500 -222.00144 -222.00144 1.9104447e-09 5.8514385e-10 3.6945244e-09 1.451666e-09 -222.00144 0 1518590 -222.00144 -222.00144 -3.2646633e-10 -1.0893879e-09 5.5245948e-10 -4.4247058e-10 -222.00144 0 Loop time of 10.6328 on 1 procs for 987 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.000645573 -222.001442914 -222.001442914 Force two-norm initial, final = 0.438967 3.34031e-12 Force max component initial, final = 0.368348 2.4051e-12 Final line search alpha, max atom move = 1 2.4051e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2392 | 9.2392 | 9.2392 | 0.0 | 86.89 Neigh | 0.36778 | 0.36778 | 0.36778 | 0.0 | 3.46 Comm | 0.32255 | 0.32255 | 0.32255 | 0.0 | 3.03 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.0022249 | 0.0022249 | 0.0022249 | 0.0 | 0.02 Other | | 0.7007 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 86 Dangerous builds = 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 : 1518590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518590 -222.0516 -222.0516 -51.468366 115.65382 -61.326598 -208.73232 -222.0516 0 1518600 -222.0526 -222.0526 -30.155593 -26.097311 -84.463875 20.094406 -222.0526 0 1518700 -222.05282 -222.05282 1.8004829 0.31242456 4.6381717 0.4508523 -222.05282 0 1518800 -222.05287 -222.05287 -0.35656782 -0.8652635 -0.54083966 0.33639972 -222.05287 0 1518900 -222.05287 -222.05287 0.19495426 0.089478816 0.46601561 0.029368351 -222.05287 0 1519000 -222.05287 -222.05287 0.082604762 0.042805545 0.036004495 0.16900425 -222.05287 0 1519100 -222.05287 -222.05287 0.00018393534 0.00078876883 -0.0013853071 0.0011483442 -222.05287 0 1519142 -222.05287 -222.05287 -0.0084848371 -0.028282014 0.007310106 -0.0044826034 -222.05287 0 Loop time of 6.49126 on 1 procs for 552 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 = -222.051596557 -222.052868266 -222.052868266 Force two-norm initial, final = 0.554767 6.97911e-05 Force max component initial, final = 0.460888 6.24276e-05 Final line search alpha, max atom move = 1 6.24276e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0944 | 5.0944 | 5.0944 | 0.0 | 78.48 Neigh | 0.69125 | 0.69125 | 0.69125 | 0.0 | 10.65 Comm | 0.18551 | 0.18551 | 0.18551 | 0.0 | 2.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.02 Other | | 0.5189 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 172 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 : 1519142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519142 -222.11049 -222.11049 -45.011679 156.4085 -74.079298 -217.36423 -222.11049 0 1519200 -222.11209 -222.11209 -5.3091686 -21.941362 0.12781339 5.8860423 -222.11209 0 1519300 -222.11215 -222.11215 0.0053938183 0.27046788 -0.31632671 0.062040281 -222.11215 0 1519400 -222.11215 -222.11215 0.48289115 0.72727669 0.66897064 0.052426119 -222.11215 0 1519500 -222.11215 -222.11215 0.26059795 0.36683152 0.27355181 0.14141053 -222.11215 0 1519600 -222.11215 -222.11215 -0.045104023 -0.054419688 -0.026103127 -0.054789255 -222.11215 0 1519700 -222.11215 -222.11215 -0.0040221682 -0.0053072367 -0.0051034034 -0.0016558646 -222.11215 0 1519800 -222.11215 -222.11215 -1.7555945e-05 -0.00041008885 0.00022642976 0.00013099126 -222.11215 0 1519900 -222.11215 -222.11215 5.5937683e-06 -3.5575301e-06 -3.4060336e-06 2.3744869e-05 -222.11215 0 1520000 -222.11215 -222.11215 -1.769948e-08 -1.6363326e-08 -6.2191173e-09 -3.0515998e-08 -222.11215 0 1520028 -222.11215 -222.11215 -4.2286135e-10 5.3298748e-10 5.8742492e-10 -2.3889965e-09 -222.11215 0 Loop time of 9.46465 on 1 procs for 886 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.110485129 -222.112150048 -222.112150048 Force two-norm initial, final = 0.62533 8.21028e-12 Force max component initial, final = 0.479876 5.2747e-12 Final line search alpha, max atom move = 1 5.2747e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.218 | 8.218 | 8.218 | 0.0 | 86.83 Neigh | 0.28421 | 0.28421 | 0.28421 | 0.0 | 3.00 Comm | 0.21903 | 0.21903 | 0.21903 | 0.0 | 2.31 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.001792 | 0.001792 | 0.001792 | 0.0 | 0.02 Other | | 0.7414 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1520028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520028 -222.17352 -222.17352 -48.476636 171.00657 -85.929132 -230.50735 -222.17352 0 1520100 -222.17535 -222.17535 -1.9921386 -2.4326529 -1.2795843 -2.2641787 -222.17535 0 1520200 -222.1754 -222.1754 -0.16162916 -0.32475684 -0.23555649 0.075425849 -222.1754 0 1520300 -222.1754 -222.1754 -0.38243505 -0.17150857 -1.0471808 0.071384173 -222.1754 0 1520400 -222.1754 -222.1754 -0.057498474 -0.017938995 -0.17994248 0.025386059 -222.1754 0 1520500 -222.1754 -222.1754 0.022711486 0.0059524365 0.032627064 0.029554956 -222.1754 0 1520600 -222.1754 -222.1754 -0.00078152822 -0.00050937585 -0.0011409359 -0.00069427292 -222.1754 0 1520700 -222.1754 -222.1754 0.00058207427 0.00099685285 0.00011274859 0.00063662137 -222.1754 0 1520800 -222.1754 -222.1754 4.021728e-08 -3.5401841e-07 4.1447755e-07 6.0192703e-08 -222.1754 0 1520898 -222.1754 -222.1754 -6.7923181e-09 -1.3454897e-08 2.5367827e-09 -9.4588397e-09 -222.1754 0 Loop time of 9.2697 on 1 procs for 870 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.173519153 -222.17540142 -222.17540142 Force two-norm initial, final = 0.67367 3.78709e-11 Force max component initial, final = 0.508806 2.96859e-11 Final line search alpha, max atom move = 1 2.96859e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9825 | 7.9825 | 7.9825 | 0.0 | 86.11 Neigh | 0.42866 | 0.42866 | 0.42866 | 0.0 | 4.62 Comm | 0.23211 | 0.23211 | 0.23211 | 0.0 | 2.50 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0016608 | 0.0016608 | 0.0016608 | 0.0 | 0.02 Other | | 0.6245 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1520898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520898 -222.23456 -222.23456 -59.455484 157.82288 -95.140769 -241.04857 -222.23456 0 1520900 -222.23473 -222.23473 -27.571408 -40.064156 -33.556542 -9.0935251 -222.23473 0 1521000 -222.23632 -222.23632 -1.9891181 -7.4992997 2.708359 -1.1764136 -222.23632 0 1521100 -222.23634 -222.23634 -1.9160093 0.16121325 -0.7708538 -5.1383875 -222.23634 0 1521200 -222.23635 -222.23635 1.6469224 3.005048 1.3002159 0.63550322 -222.23635 0 1521300 -222.23635 -222.23635 0.067285627 0.047336533 0.01191061 0.14260974 -222.23635 0 1521400 -222.23635 -222.23635 0.062945559 0.054337668 0.09006016 0.044438848 -222.23635 0 1521500 -222.23635 -222.23635 0.012534785 0.016818196 -0.02420261 0.04498877 -222.23635 0 1521600 -222.23635 -222.23635 0.0063906856 0.0049342152 0.0065806254 0.0076572162 -222.23635 0 1521700 -222.23635 -222.23635 -5.4419231e-07 -4.9640851e-05 -9.0155168e-05 0.00013816344 -222.23635 0 1521800 -222.23635 -222.23635 8.6241387e-08 4.2075095e-08 -5.2468048e-07 7.4132955e-07 -222.23635 0 1521900 -222.23635 -222.23635 1.8554691e-09 -1.992405e-08 9.3846912e-09 1.6105766e-08 -222.23635 0 1522000 -222.23635 -222.23635 -1.6766011e-09 -5.859889e-09 -6.9220316e-11 8.993061e-10 -222.23635 0 1522047 -222.23635 -222.23635 -3.3105101e-10 -4.4235616e-10 -4.6522634e-10 -8.557054e-11 -222.23635 0 Loop time of 12.5255 on 1 procs for 1149 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 = -222.234564837 -222.236352035 -222.236352035 Force two-norm initial, final = 0.681393 3.12802e-12 Force max component initial, final = 0.531981 1.02674e-12 Final line search alpha, max atom move = 1 1.02674e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.844 | 10.844 | 10.844 | 0.0 | 86.58 Neigh | 0.62425 | 0.62425 | 0.62425 | 0.0 | 4.98 Comm | 0.26915 | 0.26915 | 0.26915 | 0.0 | 2.15 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0022454 | 0.0022454 | 0.0022454 | 0.0 | 0.02 Other | | 0.7851 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1522047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522047 -222.28544 -222.28544 -48.503421 155.06801 -99.373707 -201.20456 -222.28544 0 1522100 -222.28667 -222.28667 -10.248084 -6.0590267 -17.359792 -7.325434 -222.28667 0 1522200 -222.28672 -222.28672 -2.0527902 1.8173459 -3.8225874 -4.1531289 -222.28672 0 1522300 -222.28673 -222.28673 1.9061239 0.57968062 1.3952949 3.7433963 -222.28673 0 1522400 -222.28674 -222.28674 4.6394638 7.2060626 -0.13152304 6.8438519 -222.28674 0 1522500 -222.28674 -222.28674 -0.28993554 -0.45352842 0.030198986 -0.44647719 -222.28674 0 1522600 -222.28674 -222.28674 -0.037510027 -0.10022349 0.00941266 -0.021719253 -222.28674 0 1522700 -222.28674 -222.28674 0.0048179892 0.045082439 -0.0066301655 -0.023998306 -222.28674 0 1522800 -222.28674 -222.28674 8.0051652e-05 -0.0047533476 0.0035307091 0.0014627934 -222.28674 0 1522900 -222.28674 -222.28674 0.00029214975 0.00017178187 0.0004154327 0.00028923468 -222.28674 0 1522957 -222.28674 -222.28674 1.303498e-05 -0.00011227455 8.2331394e-05 6.9048091e-05 -222.28674 0 Loop time of 10.088 on 1 procs for 910 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.285439831 -222.286737571 -222.286737571 Force two-norm initial, final = 0.611257 3.43388e-07 Force max component initial, final = 0.443975 2.47639e-07 Final line search alpha, max atom move = 1 2.47639e-07 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.467 | 8.467 | 8.467 | 0.0 | 83.93 Neigh | 0.55605 | 0.55605 | 0.55605 | 0.0 | 5.51 Comm | 0.34566 | 0.34566 | 0.34566 | 0.0 | 3.43 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0018468 | 0.0018468 | 0.0018468 | 0.0 | 0.02 Other | | 0.7172 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 156 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 : 1522957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522957 -222.31892 -222.31892 -31.154931 135.48316 -95.943508 -133.00445 -222.31892 0 1523000 -222.31953 -222.31953 1.4021601 -2.661509 -0.55311018 7.4210994 -222.31953 0 1523100 -222.31956 -222.31956 0.34650198 -0.14845327 -0.29268588 1.4806451 -222.31956 0 1523200 -222.31956 -222.31956 -0.30238973 0.052883775 -1.0923209 0.13226792 -222.31956 0 1523300 -222.31956 -222.31956 0.52794452 0.59942311 -0.12164256 1.106053 -222.31956 0 1523400 -222.31956 -222.31956 0.16012087 0.097092684 0.13517871 0.24809122 -222.31956 0 1523500 -222.31956 -222.31956 0.063273272 0.098994093 -0.0068893962 0.09771512 -222.31956 0 1523600 -222.31956 -222.31956 0.036697859 0.082496042 -0.068631277 0.096228814 -222.31956 0 1523700 -222.31956 -222.31956 0.00022748772 -0.0011966836 -0.0004978177 0.0023769644 -222.31956 0 1523800 -222.31956 -222.31956 -3.2260877e-06 -1.9368015e-05 2.2022061e-05 -1.2332309e-05 -222.31956 0 1523900 -222.31956 -222.31956 6.5411958e-09 1.0170101e-08 1.0562196e-08 -1.1087095e-09 -222.31956 0 1523966 -222.31956 -222.31956 -3.2213496e-09 -2.1368845e-09 -6.1301148e-09 -1.3970493e-09 -222.31956 0 Loop time of 10.8086 on 1 procs for 1009 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.31892335 -222.319558514 -222.319558514 Force two-norm initial, final = 0.474852 2.21133e-11 Force max component initial, final = 0.298917 1.35263e-11 Final line search alpha, max atom move = 1 1.35263e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6496 | 9.6496 | 9.6496 | 0.0 | 89.28 Neigh | 0.34051 | 0.34051 | 0.34051 | 0.0 | 3.15 Comm | 0.18225 | 0.18225 | 0.18225 | 0.0 | 1.69 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0019917 | 0.0019917 | 0.0019917 | 0.0 | 0.02 Other | | 0.634 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1523966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523966 -222.32887 -222.32887 -1.6458735 128.54767 -81.124476 -52.360814 -222.32887 0 1524000 -222.32898 -222.32898 -0.83561647 0.057660283 -0.14217261 -2.4223371 -222.32898 0 1524100 -222.32899 -222.32899 0.36163077 -0.099782575 0.9925851 0.19208979 -222.32899 0 1524200 -222.32899 -222.32899 0.10791423 0.53873686 0.16341751 -0.37841166 -222.32899 0 1524300 -222.32899 -222.32899 0.0097412878 0.079676283 -0.02292764 -0.02752478 -222.32899 0 1524400 -222.32899 -222.32899 0.00017231553 0.0001943822 0.00026329126 5.9273142e-05 -222.32899 0 1524489 -222.32899 -222.32899 -5.5192628e-05 -0.00012500306 -1.4742811e-05 -2.5832011e-05 -222.32899 0 Loop time of 5.55554 on 1 procs for 523 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.328873816 -222.328990216 -222.328990216 Force two-norm initial, final = 0.355467 4.62214e-07 Force max component initial, final = 0.283587 2.75703e-07 Final line search alpha, max atom move = 1 2.75703e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9427 | 4.9427 | 4.9427 | 0.0 | 88.97 Neigh | 0.056226 | 0.056226 | 0.056226 | 0.0 | 1.01 Comm | 0.12411 | 0.12411 | 0.12411 | 0.0 | 2.23 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.02 Other | | 0.4313 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1524489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524489 -222.31034 -222.31034 18.900299 57.848528 -72.999532 71.851902 -222.31034 0 1524500 -222.31052 -222.31052 2.2081169 -3.7991299 4.7751372 5.6483433 -222.31052 0 1524600 -222.31059 -222.31059 -0.50883105 -2.5313894 0.95948849 0.045407781 -222.31059 0 1524700 -222.31059 -222.31059 -1.9957117 -3.1004255 -0.61909382 -2.2676159 -222.31059 0 1524800 -222.3106 -222.3106 -0.38178236 -0.18081723 -0.35636426 -0.60816558 -222.3106 0 1524900 -222.3106 -222.3106 0.21072552 -0.16383105 0.26697906 0.52902854 -222.3106 0 1525000 -222.3106 -222.3106 0.043917753 0.054221371 0.042340003 0.035191886 -222.3106 0 1525100 -222.3106 -222.3106 -0.00034860075 -0.00038571472 -0.0003891062 -0.00027098135 -222.3106 0 Loop time of 6.4941 on 1 procs for 611 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.310335208 -222.31059642 -222.31059642 Force two-norm initial, final = 0.263435 1.87543e-06 Force max component initial, final = 0.161042 8.58542e-07 Final line search alpha, max atom move = 1 8.58542e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7493 | 5.7493 | 5.7493 | 0.0 | 88.53 Neigh | 0.13057 | 0.13057 | 0.13057 | 0.0 | 2.01 Comm | 0.11615 | 0.11615 | 0.11615 | 0.0 | 1.79 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.021582 | 0.021582 | 0.021582 | 0.0 | 0.33 Other | | 0.4763 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 1525100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525100 -222.26306 -222.26306 53.934442 12.777307 -58.049289 207.07531 -222.26306 0 1525200 -222.26422 -222.26422 -0.95744346 0.1735023 -1.6836209 -1.3622118 -222.26422 0 1525300 -222.26423 -222.26423 0.044267427 -0.60451937 0.77523338 -0.037911731 -222.26423 0 1525400 -222.26423 -222.26423 -0.014015994 0.33249717 0.032851921 -0.40739708 -222.26423 0 1525500 -222.26423 -222.26423 0.094687579 0.077867243 0.12063976 0.085555733 -222.26423 0 1525600 -222.26423 -222.26423 -0.00041056158 -0.0038009962 -0.0023135622 0.0048828736 -222.26423 0 1525700 -222.26423 -222.26423 -0.0002451999 0.00039587837 -0.0012972118 0.00016573376 -222.26423 0 1525800 -222.26423 -222.26423 -0.0008432882 -0.0010416518 -0.001602045 0.00011383221 -222.26423 0 1525836 -222.26423 -222.26423 1.0577556e-05 1.0532595e-05 1.0509434e-05 1.0690638e-05 -222.26423 0 Loop time of 7.79983 on 1 procs for 736 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.263055712 -222.264228575 -222.264228575 Force two-norm initial, final = 0.486566 7.50343e-08 Force max component initial, final = 0.456844 2.35835e-08 Final line search alpha, max atom move = 1 2.35835e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8155 | 6.8155 | 6.8155 | 0.0 | 87.38 Neigh | 0.21488 | 0.21488 | 0.21488 | 0.0 | 2.75 Comm | 0.10579 | 0.10579 | 0.10579 | 0.0 | 1.36 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.28 Other | | 0.6417 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1525836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525836 -222.19045 -222.19045 72.955963 -24.863516 -54.983665 298.71507 -222.19045 0 1525900 -222.19294 -222.19294 -4.8330109 9.6432149 1.1333472 -25.275595 -222.19294 0 1526000 -222.193 -222.193 -2.7177748 1.3864001 -3.1656005 -6.3741241 -222.193 0 1526100 -222.19301 -222.19301 -0.30670796 -0.25680322 -0.016945479 -0.64637519 -222.19301 0 1526200 -222.19301 -222.19301 -0.054756056 -0.012460748 -0.04556209 -0.10624533 -222.19301 0 1526300 -222.19301 -222.19301 0.012993114 0.026379351 0.010241148 0.0023588428 -222.19301 0 1526400 -222.19301 -222.19301 -0.0015720165 -0.001562023 -0.0036955284 0.00054150193 -222.19301 0 1526478 -222.19301 -222.19301 0.00074337634 0.0010575948 -0.00057240104 0.0017449352 -222.19301 0 Loop time of 7.00965 on 1 procs for 642 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 = -222.190452381 -222.193005856 -222.193005856 Force two-norm initial, final = 0.691152 5.09552e-06 Force max component initial, final = 0.659117 3.84967e-06 Final line search alpha, max atom move = 1 3.84967e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9079 | 5.9079 | 5.9079 | 0.0 | 84.28 Neigh | 0.31276 | 0.31276 | 0.31276 | 0.0 | 4.46 Comm | 0.16036 | 0.16036 | 0.16036 | 0.0 | 2.29 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.02 Other | | 0.6272 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 1526478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526478 -222.09737 -222.09737 95.543264 -63.757117 -38.062995 388.44991 -222.09737 0 1526500 -222.10095 -222.10095 2.762027 7.6753915 1.5014187 -0.89072917 -222.10095 0 1526600 -222.1015 -222.1015 5.2655388 7.7885225 4.1508188 3.857275 -222.1015 0 1526700 -222.10151 -222.10151 -0.66045888 -0.29870167 -0.46751288 -1.2151621 -222.10151 0 1526800 -222.10151 -222.10151 -0.60023519 -0.93900949 0.086109641 -0.94780571 -222.10151 0 1526900 -222.10152 -222.10152 -0.20384883 -0.29963817 -0.0073300546 -0.30457827 -222.10152 0 1527000 -222.10152 -222.10152 -0.026820305 -0.085200126 -0.034560992 0.039300203 -222.10152 0 1527071 -222.10152 -222.10152 0.015738622 0.023291047 0.0050137435 0.018911077 -222.10152 0 Loop time of 6.68393 on 1 procs for 593 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.097369254 -222.10151569 -222.10151569 Force two-norm initial, final = 0.896551 6.83805e-05 Force max component initial, final = 0.857278 5.1423e-05 Final line search alpha, max atom move = 1 5.1423e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5701 | 5.5701 | 5.5701 | 0.0 | 83.34 Neigh | 0.40895 | 0.40895 | 0.40895 | 0.0 | 6.12 Comm | 0.24314 | 0.24314 | 0.24314 | 0.0 | 3.64 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.02 Other | | 0.4604 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527071 -221.99228 -221.99228 110.37291 -93.690099 -23.252332 448.06117 -221.99228 0 1527100 -221.99705 -221.99705 9.2364483 -52.846128 69.207141 11.348332 -221.99705 0 1527200 -221.9976 -221.9976 -0.41915377 -0.21682911 -0.11759244 -0.92303976 -221.9976 0 1527300 -221.99761 -221.99761 0.13191078 0.32310099 0.19494888 -0.12231752 -221.99761 0 1527400 -221.99761 -221.99761 -0.29314283 -0.65170972 -0.25838273 0.030663952 -221.99761 0 1527500 -221.99761 -221.99761 -0.008029129 0.03150872 0.008767665 -0.064363772 -221.99761 0 1527589 -221.99761 -221.99761 0.0026876674 0.012444801 -0.0087912506 0.0044094518 -221.99761 0 Loop time of 5.86551 on 1 procs for 518 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.992279907 -221.997607385 -221.997607385 Force two-norm initial, final = 1.03839 3.55158e-05 Force max component initial, final = 0.989084 2.74854e-05 Final line search alpha, max atom move = 1 2.74854e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8598 | 4.8598 | 4.8598 | 0.0 | 82.85 Neigh | 0.45193 | 0.45193 | 0.45193 | 0.0 | 7.70 Comm | 0.10468 | 0.10468 | 0.10468 | 0.0 | 1.78 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.02 Other | | 0.4479 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1527589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527589 -221.88309 -221.88309 117.12779 -112.73238 -11.48415 475.59989 -221.88309 0 1527600 -221.88769 -221.88769 10.67628 0.041708041 36.661937 -4.6748062 -221.88769 0 1527700 -221.88888 -221.88888 1.8197244 16.147081 -6.1144638 -4.573444 -221.88888 0 1527800 -221.88892 -221.88892 0.048617042 0.11376489 0.13133007 -0.099243832 -221.88892 0 1527900 -221.88892 -221.88892 0.064981871 0.016688911 0.13937636 0.038880342 -221.88892 0 1528000 -221.88892 -221.88892 0.035532337 0.02834334 0.035455636 0.042798036 -221.88892 0 1528100 -221.88892 -221.88892 0.00029148692 0.00025515839 0.00022519582 0.00039410653 -221.88892 0 1528200 -221.88892 -221.88892 5.0352147e-06 4.7491232e-06 4.7465451e-07 9.8818663e-06 -221.88892 0 1528300 -221.88892 -221.88892 -6.4001561e-06 -7.3286714e-06 -5.5098672e-06 -6.3619297e-06 -221.88892 0 1528400 -221.88892 -221.88892 2.684181e-09 1.1215741e-08 -3.6626276e-09 4.9942926e-10 -221.88892 0 1528500 -221.88892 -221.88892 3.0067949e-10 1.3810486e-09 -2.6053982e-09 2.1263881e-09 -221.88892 0 1528510 -221.88892 -221.88892 3.1687823e-10 -2.5345346e-11 1.0796362e-09 -1.0365621e-10 -221.88892 0 Loop time of 9.97176 on 1 procs for 921 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 = -221.883094103 -221.888918654 -221.888918654 Force two-norm initial, final = 1.10702 2.67645e-12 Force max component initial, final = 1.05019 2.38461e-12 Final line search alpha, max atom move = 1 2.38461e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7272 | 8.7272 | 8.7272 | 0.0 | 87.52 Neigh | 0.42463 | 0.42463 | 0.42463 | 0.0 | 4.26 Comm | 0.16208 | 0.16208 | 0.16208 | 0.0 | 1.63 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0019183 | 0.0019183 | 0.0019183 | 0.0 | 0.02 Other | | 0.6556 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528510 -221.77705 -221.77705 101.99094 -153.05646 -8.5904379 467.61973 -221.77705 0 1528600 -221.78251 -221.78251 1.0552328 0.60052902 0.32198482 2.2431846 -221.78251 0 1528700 -221.78255 -221.78255 -0.44708327 1.2366266 -6.1076076 3.5297312 -221.78255 0 1528800 -221.78255 -221.78255 0.07954498 0.57580817 1.4792276 -1.8164009 -221.78255 0 1528900 -221.78255 -221.78255 0.015970564 0.054651166 -0.049209534 0.042470062 -221.78255 0 1529000 -221.78255 -221.78255 0.0079819147 0.017658945 -0.007700736 0.013987535 -221.78255 0 1529036 -221.78255 -221.78255 0.0010998512 0.0019687816 0.0018928867 -0.00056211472 -221.78255 0 Loop time of 5.92723 on 1 procs for 526 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.777046132 -221.782551016 -221.782551016 Force two-norm initial, final = 1.11272 1.14559e-05 Force max component initial, final = 1.03291 4.35114e-06 Final line search alpha, max atom move = 1 4.35114e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0636 | 5.0636 | 5.0636 | 0.0 | 85.43 Neigh | 0.407 | 0.407 | 0.407 | 0.0 | 6.87 Comm | 0.10818 | 0.10818 | 0.10818 | 0.0 | 1.83 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.02 Other | | 0.3472 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529036 -221.67893 -221.67893 94.624309 -137.2798 -3.443604 424.59633 -221.67893 0 1529100 -221.68352 -221.68352 -2.6551721 -10.465356 -7.756333 10.256173 -221.68352 0 1529200 -221.6836 -221.6836 -2.5298581 -6.0923377 -2.0370491 0.53981257 -221.6836 0 1529300 -221.6836 -221.6836 0.81133555 0.46776693 1.3896114 0.57662829 -221.6836 0 1529400 -221.68361 -221.68361 -0.047200971 -0.016163771 -0.04269671 -0.082742433 -221.68361 0 1529500 -221.68361 -221.68361 0.57257723 0.091291562 0.7982056 0.82823452 -221.68361 0 1529600 -221.68361 -221.68361 -0.018174727 -0.0061245308 -0.033832207 -0.014567442 -221.68361 0 1529696 -221.68361 -221.68361 0.0093884388 0.013439883 0.01356239 0.0011630428 -221.68361 0 Loop time of 7.40311 on 1 procs for 660 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 = -221.678929058 -221.683605672 -221.683605672 Force two-norm initial, final = 1.01072 5.0826e-05 Force max component initial, final = 0.938156 2.99728e-05 Final line search alpha, max atom move = 1 2.99728e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2666 | 6.2666 | 6.2666 | 0.0 | 84.65 Neigh | 0.39843 | 0.39843 | 0.39843 | 0.0 | 5.38 Comm | 0.20687 | 0.20687 | 0.20687 | 0.0 | 2.79 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.021731 | 0.021731 | 0.021731 | 0.0 | 0.29 Other | | 0.5093 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1529696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529696 -221.59174 -221.59174 83.386334 -128.81213 -0.42493342 379.39607 -221.59174 0 1529700 -221.5941 -221.5941 -160.17405 14.943203 -331.02861 -164.43675 -221.5941 0 1529800 -221.59543 -221.59543 -0.26689352 3.0475936 -15.494045 11.64577 -221.59543 0 1529900 -221.59545 -221.59545 -0.321418 -0.17295103 -0.66963805 -0.12166491 -221.59545 0 1530000 -221.59545 -221.59545 -0.00082043504 -0.097647317 0.096553765 -0.0013677537 -221.59545 0 1530100 -221.59545 -221.59545 0.016163174 0.018091896 0.036077835 -0.0056802071 -221.59545 0 1530197 -221.59545 -221.59545 -0.0032052565 -0.0040625722 -0.001520563 -0.0040326342 -221.59545 0 Loop time of 5.61226 on 1 procs for 501 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 = -221.591738803 -221.595447976 -221.595447976 Force two-norm initial, final = 0.907323 1.34695e-05 Force max component initial, final = 0.838528 8.98304e-06 Final line search alpha, max atom move = 1 8.98304e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6668 | 4.6668 | 4.6668 | 0.0 | 83.15 Neigh | 0.42831 | 0.42831 | 0.42831 | 0.0 | 7.63 Comm | 0.08222 | 0.08222 | 0.08222 | 0.0 | 1.47 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.02 Other | | 0.4337 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1530197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530197 -221.51809 -221.51809 68.884797 -114.0136 0.7995432 319.86845 -221.51809 0 1530200 -221.51855 -221.51855 -16.866264 37.681352 -284.78933 196.50918 -221.51855 0 1530300 -221.5207 -221.5207 2.7150071 11.146346 0.97953822 -3.9808628 -221.5207 0 1530400 -221.52073 -221.52073 -0.31767911 0.017483073 -1.0137942 0.043273811 -221.52073 0 1530500 -221.52073 -221.52073 0.18953028 1.3941947 -0.2232415 -0.60236232 -221.52073 0 1530600 -221.52073 -221.52073 -0.15649826 -0.25371434 -0.019037497 -0.19674294 -221.52073 0 1530700 -221.52073 -221.52073 -0.025579999 0.034292335 -0.15140419 0.040371856 -221.52073 0 1530800 -221.52073 -221.52073 -4.5737365e-06 0.0037541784 0.0050187306 -0.0087866302 -221.52073 0 1530900 -221.52073 -221.52073 0.0040140547 0.013858265 0.025274711 -0.027090812 -221.52073 0 1531000 -221.52073 -221.52073 -0.00015848822 -0.00015623292 -0.00013835524 -0.0001808765 -221.52073 0 1531100 -221.52073 -221.52073 -3.2234146e-08 -1.845755e-08 -3.9659791e-08 -3.8585098e-08 -221.52073 0 1531147 -221.52073 -221.52073 3.2443386e-09 5.6846328e-09 9.1262258e-10 3.1357603e-09 -221.52073 0 Loop time of 10.3925 on 1 procs for 950 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.518092891 -221.520730423 -221.520730423 Force two-norm initial, final = 0.769065 1.73203e-11 Force max component initial, final = 0.707173 1.25723e-11 Final line search alpha, max atom move = 1 1.25723e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.173 | 9.173 | 9.173 | 0.0 | 88.27 Neigh | 0.51555 | 0.51555 | 0.51555 | 0.0 | 4.96 Comm | 0.22549 | 0.22549 | 0.22549 | 0.0 | 2.17 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.022737 | 0.022737 | 0.022737 | 0.0 | 0.22 Other | | 0.4554 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1531147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531147 -221.45867 -221.45867 66.967253 -81.346826 6.3650375 275.88355 -221.45867 0 1531200 -221.46043 -221.46043 -1.1477211 -1.6062528 2.6009357 -4.4378462 -221.46043 0 1531300 -221.4605 -221.4605 0.72240721 1.7060024 -0.48511126 0.94633049 -221.4605 0 1531400 -221.4605 -221.4605 0.47670563 1.3382983 0.020222062 0.071596498 -221.4605 0 1531500 -221.4605 -221.4605 0.45184307 -1.5479638 0.21703342 2.6864595 -221.4605 0 1531600 -221.4605 -221.4605 0.0034702994 -0.0085355077 -0.017251315 0.036197721 -221.4605 0 1531700 -221.4605 -221.4605 0.00029164919 -0.00016777174 -6.9347021e-05 0.0011120663 -221.4605 0 1531800 -221.4605 -221.4605 3.1560387e-06 -4.631915e-06 8.3818045e-06 5.7182267e-06 -221.4605 0 1531900 -221.4605 -221.4605 1.4583243e-06 1.1687917e-06 1.5277628e-06 1.6784185e-06 -221.4605 0 1532000 -221.4605 -221.4605 4.7635306e-08 5.2718028e-08 7.9345894e-08 1.0841997e-08 -221.4605 0 1532030 -221.4605 -221.4605 -2.23994e-09 -1.5092626e-09 -2.228409e-09 -2.9821483e-09 -221.4605 0 Loop time of 9.50874 on 1 procs for 883 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.458669299 -221.4605036 -221.4605036 Force two-norm initial, final = 0.650553 1.26018e-11 Force max component initial, final = 0.610068 6.59421e-12 Final line search alpha, max atom move = 1 6.59421e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3742 | 8.3742 | 8.3742 | 0.0 | 88.07 Neigh | 0.30929 | 0.30929 | 0.30929 | 0.0 | 3.25 Comm | 0.31016 | 0.31016 | 0.31016 | 0.0 | 3.26 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0017357 | 0.0017357 | 0.0017357 | 0.0 | 0.02 Other | | 0.513 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532030 -221.41509 -221.41509 35.721922 -84.940068 -4.7780511 196.88389 -221.41509 0 1532100 -221.41601 -221.41601 -13.287654 -28.330304 -1.5284191 -10.004238 -221.41601 0 1532200 -221.41603 -221.41603 -0.42548176 -0.69208294 0.36886868 -0.95323102 -221.41603 0 1532300 -221.41603 -221.41603 -0.19993856 -0.00033413623 -0.55473766 -0.044743894 -221.41603 0 1532400 -221.41603 -221.41603 -0.0037132341 -0.020384926 0.0027375873 0.0065076364 -221.41603 0 1532500 -221.41603 -221.41603 0.019185508 0.037541003 0.017276181 0.0027393411 -221.41603 0 1532600 -221.41603 -221.41603 -0.031883747 -0.028022111 -0.031360266 -0.036268864 -221.41603 0 1532700 -221.41603 -221.41603 0.0029446189 0.010326503 -0.011814945 0.010322299 -221.41603 0 1532793 -221.41603 -221.41603 0.0020160135 0.0013141788 0.0028735582 0.0018603035 -221.41603 0 Loop time of 8.12614 on 1 procs for 763 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 = -221.415092452 -221.416032334 -221.416032334 Force two-norm initial, final = 0.484088 1.15062e-05 Force max component initial, final = 0.435468 6.35633e-06 Final line search alpha, max atom move = 1 6.35633e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1177 | 7.1177 | 7.1177 | 0.0 | 87.59 Neigh | 0.34691 | 0.34691 | 0.34691 | 0.0 | 4.27 Comm | 0.12608 | 0.12608 | 0.12608 | 0.0 | 1.55 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0015235 | 0.0015235 | 0.0015235 | 0.0 | 0.02 Other | | 0.5337 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532793 -221.38792 -221.38792 30.812576 -38.063326 3.3375298 127.16352 -221.38792 0 1532800 -221.38819 -221.38819 -6.9025464 -9.587524 -4.52412 -6.5959952 -221.38819 0 1532900 -221.38836 -221.38836 1.6852724 3.7277426 -3.7554076 5.0834824 -221.38836 0 1533000 -221.38836 -221.38836 -0.21858067 -0.60453138 -0.17309785 0.12188724 -221.38836 0 1533100 -221.38836 -221.38836 -0.10343859 -0.65819115 -0.070176808 0.41805219 -221.38836 0 1533200 -221.38836 -221.38836 -0.0082921471 -0.030897751 0.0011768665 0.0048444436 -221.38836 0 1533300 -221.38836 -221.38836 -0.0006110402 -0.0026435929 -0.0021012228 0.0029116951 -221.38836 0 1533329 -221.38836 -221.38836 -0.0020536062 -0.001331048 -0.0015713959 -0.0032583746 -221.38836 0 Loop time of 5.81845 on 1 procs for 536 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 = -221.387915171 -221.388361997 -221.388361997 Force two-norm initial, final = 0.300224 8.70765e-06 Force max component initial, final = 0.281296 7.20778e-06 Final line search alpha, max atom move = 1 7.20778e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1916 | 5.1916 | 5.1916 | 0.0 | 89.23 Neigh | 0.19556 | 0.19556 | 0.19556 | 0.0 | 3.36 Comm | 0.08698 | 0.08698 | 0.08698 | 0.0 | 1.49 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.02 Other | | 0.3429 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1533329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533329 -221.37775 -221.37775 11.710329 -14.532046 1.4935251 48.169509 -221.37775 0 1533400 -221.37781 -221.37781 2.5935547 5.8571258 1.2256171 0.69792115 -221.37781 0 1533500 -221.37781 -221.37781 0.32723602 0.25854374 0.52107822 0.20208611 -221.37781 0 1533600 -221.37781 -221.37781 0.0016058637 0.0070673635 0.0042143085 -0.0064640809 -221.37781 0 1533700 -221.37781 -221.37781 0.00012942733 -0.0010831808 0.0012678576 0.00020360521 -221.37781 0 1533800 -221.37781 -221.37781 1.4965161e-05 -1.8441651e-05 -2.2035051e-06 6.554064e-05 -221.37781 0 1533900 -221.37781 -221.37781 -5.9445267e-09 -4.9383716e-07 3.8174262e-07 9.4260962e-08 -221.37781 0 1533928 -221.37781 -221.37781 1.34193e-07 1.5883271e-07 4.7675684e-07 -2.3301054e-07 -221.37781 0 Loop time of 6.38971 on 1 procs for 599 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 = -221.377746657 -221.377814818 -221.377814818 Force two-norm initial, final = 0.11427 1.2275e-09 Force max component initial, final = 0.106569 1.0548e-09 Final line search alpha, max atom move = 1 1.0548e-09 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.597 | 5.597 | 5.597 | 0.0 | 87.59 Neigh | 0.10782 | 0.10782 | 0.10782 | 0.0 | 1.69 Comm | 0.12337 | 0.12337 | 0.12337 | 0.0 | 1.93 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.02 Other | | 0.5601 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 26 Dangerous builds = 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 : 1533928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533928 -221.38433 -221.38433 6.6129676 24.103076 2.9155682 -7.1797413 -221.38433 0 1534000 -221.38436 -221.38436 -0.93255672 -1.8918849 -2.0939909 1.1882056 -221.38436 0 1534100 -221.38437 -221.38437 0.24726548 0.66716392 1.4984577 -1.4238252 -221.38437 0 1534200 -221.38437 -221.38437 0.21815466 0.35369573 0.72139646 -0.4206282 -221.38437 0 1534300 -221.38437 -221.38437 -0.067993187 -0.37033929 0.70083154 -0.53447181 -221.38437 0 1534400 -221.38437 -221.38437 0.0034874674 0.004375148 0.0052182767 0.00086897741 -221.38437 0 1534402 -221.38437 -221.38437 0.0023415228 -0.0014953462 -0.0047702763 0.013290191 -221.38437 0 Loop time of 5.03399 on 1 procs for 474 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.384331151 -221.384370408 -221.384370408 Force two-norm initial, final = 0.0588318 3.27977e-05 Force max component initial, final = 0.0533274 2.94048e-05 Final line search alpha, max atom move = 1 2.94048e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.512 | 4.512 | 4.512 | 0.0 | 89.63 Neigh | 0.098374 | 0.098374 | 0.098374 | 0.0 | 1.95 Comm | 0.1266 | 0.1266 | 0.1266 | 0.0 | 2.51 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.02 Other | | 0.2958 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 1534402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534402 -221.40686 -221.40686 -24.500164 32.380101 -1.837377 -104.04322 -221.40686 0 1534500 -221.40714 -221.40714 -0.34445694 -0.8557641 0.21821098 -0.39581769 -221.40714 0 1534600 -221.40714 -221.40714 -0.15835626 -0.29829771 -0.27533038 0.098559311 -221.40714 0 1534700 -221.40714 -221.40714 0.15600489 0.31537272 0.21791718 -0.065275219 -221.40714 0 1534800 -221.40714 -221.40714 -0.2481419 -0.32799992 -0.12527052 -0.29115526 -221.40714 0 1534900 -221.40714 -221.40714 -0.022755038 -0.01944884 -0.015255759 -0.033560515 -221.40714 0 1535000 -221.40714 -221.40714 -0.010408757 -0.013333962 -0.0053396424 -0.012552666 -221.40714 0 1535100 -221.40714 -221.40714 -0.019328068 -0.024601223 -0.017507337 -0.015875643 -221.40714 0 1535200 -221.40714 -221.40714 -1.413875e-05 -1.4638655e-05 -6.7281257e-05 3.9503663e-05 -221.40714 0 1535300 -221.40714 -221.40714 4.7826938e-07 4.5745593e-07 7.0093249e-07 2.7641972e-07 -221.40714 0 1535400 -221.40714 -221.40714 3.3132872e-09 -1.3709298e-08 1.7481321e-08 6.1678383e-09 -221.40714 0 1535417 -221.40714 -221.40714 1.3598066e-08 1.1306013e-08 9.9135871e-09 1.9574598e-08 -221.40714 0 Loop time of 10.6119 on 1 procs for 1015 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 = -221.406859743 -221.407140911 -221.407140911 Force two-norm initial, final = 0.246604 5.79937e-11 Force max component initial, final = 0.230195 4.33094e-11 Final line search alpha, max atom move = 1 4.33094e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3875 | 9.3875 | 9.3875 | 0.0 | 88.46 Neigh | 0.14667 | 0.14667 | 0.14667 | 0.0 | 1.38 Comm | 0.20976 | 0.20976 | 0.20976 | 0.0 | 1.98 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.022407 | 0.022407 | 0.022407 | 0.0 | 0.21 Other | | 0.8452 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 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 : 1535417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535417 -221.44675 -221.44675 -29.700886 86.628469 -3.3182217 -172.41291 -221.44675 0 1535500 -221.44749 -221.44749 -1.1444122 -1.0089433 1.4013757 -3.8256689 -221.44749 0 1535600 -221.44751 -221.44751 0.81068723 -1.0718747 2.5985253 0.90541107 -221.44751 0 1535700 -221.44751 -221.44751 -0.53164134 -0.89103862 0.14523935 -0.84912476 -221.44751 0 1535800 -221.44751 -221.44751 -0.023530257 -0.014715294 -0.092059221 0.036183744 -221.44751 0 1535900 -221.44751 -221.44751 0.08314595 0.053329326 0.048472788 0.14763574 -221.44751 0 1536000 -221.44751 -221.44751 0.029482148 0.018110965 0.021262084 0.049073395 -221.44751 0 1536100 -221.44751 -221.44751 0.0034231115 0.0038979234 0.0026895065 0.0036819045 -221.44751 0 1536200 -221.44751 -221.44751 -1.2862687e-06 -2.3219358e-06 -1.8398062e-06 3.0293578e-07 -221.44751 0 1536255 -221.44751 -221.44751 8.5690668e-07 8.3301207e-07 1.1921036e-06 5.4560435e-07 -221.44751 0 Loop time of 9.05695 on 1 procs for 838 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.446747924 -221.44751038 -221.44751038 Force two-norm initial, final = 0.435118 5.10839e-09 Force max component initial, final = 0.381431 2.63713e-09 Final line search alpha, max atom move = 1 2.63713e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7991 | 7.7991 | 7.7991 | 0.0 | 86.11 Neigh | 0.3404 | 0.3404 | 0.3404 | 0.0 | 3.76 Comm | 0.31134 | 0.31134 | 0.31134 | 0.0 | 3.44 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 0.02 Other | | 0.6043 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 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 : 1536255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536255 -221.50352 -221.50352 -61.377718 80.198806 -15.406358 -248.9256 -221.50352 0 1536300 -221.50501 -221.50501 -1.7749833 3.9136346 9.0231209 -18.261705 -221.50501 0 1536400 -221.5051 -221.5051 0.5822688 3.51375 -0.37622961 -1.390714 -221.5051 0 1536500 -221.5051 -221.5051 0.11017532 0.16511224 0.28894064 -0.12352693 -221.5051 0 1536600 -221.5051 -221.5051 0.017494184 0.010666576 0.00092293401 0.040893043 -221.5051 0 1536700 -221.5051 -221.5051 1.7433548e-06 3.0839544e-05 -4.1975981e-05 1.6366501e-05 -221.5051 0 1536800 -221.5051 -221.5051 8.6307007e-08 -8.6259157e-08 1.0802962e-07 2.3715056e-07 -221.5051 0 1536858 -221.5051 -221.5051 2.531992e-09 8.3550914e-10 1.96024e-09 4.8002269e-09 -221.5051 0 Loop time of 6.55911 on 1 procs for 603 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.503517641 -221.505098472 -221.505098472 Force two-norm initial, final = 0.591932 1.33457e-11 Force max component initial, final = 0.550638 1.06188e-11 Final line search alpha, max atom move = 1 1.06188e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4853 | 5.4853 | 5.4853 | 0.0 | 83.63 Neigh | 0.15973 | 0.15973 | 0.15973 | 0.0 | 2.44 Comm | 0.23286 | 0.23286 | 0.23286 | 0.0 | 3.55 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.02 Other | | 0.6798 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1536858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536858 -221.57517 -221.57517 -76.212999 88.241722 -6.227014 -310.65371 -221.57517 0 1536900 -221.57751 -221.57751 3.1611788 2.6619375 2.0458488 4.7757502 -221.57751 0 1537000 -221.57768 -221.57768 -0.72922123 -1.8133842 -0.86728862 0.49300912 -221.57768 0 1537100 -221.57768 -221.57768 -0.31928167 -0.53456098 0.77545881 -1.1987428 -221.57768 0 1537200 -221.57768 -221.57768 -0.86634594 -0.44666864 -1.3409615 -0.81140766 -221.57768 0 1537300 -221.57768 -221.57768 -0.0011185338 -0.0011726028 0.001059076 -0.0032420744 -221.57768 0 1537370 -221.57768 -221.57768 -0.00034436053 -0.0021680214 -0.0018532757 0.0029882155 -221.57768 0 Loop time of 5.67212 on 1 procs for 512 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 = -221.575174883 -221.577676938 -221.577676938 Force two-norm initial, final = 0.730234 9.24488e-06 Force max component initial, final = 0.687043 6.60912e-06 Final line search alpha, max atom move = 1 6.60912e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9026 | 4.9026 | 4.9026 | 0.0 | 86.43 Neigh | 0.26365 | 0.26365 | 0.26365 | 0.0 | 4.65 Comm | 0.15909 | 0.15909 | 0.15909 | 0.0 | 2.80 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.02 Other | | 0.3455 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1537370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537370 -221.65987 -221.65987 -88.489148 102.13452 -4.9655231 -362.63644 -221.65987 0 1537400 -221.66304 -221.66304 -9.7831558 -6.4129958 -6.9074095 -16.029062 -221.66304 0 1537500 -221.66335 -221.66335 -2.3236573 0.42920729 -11.506881 4.1067015 -221.66335 0 1537600 -221.66336 -221.66336 0.72038845 0.50586931 1.0337072 0.6215889 -221.66336 0 1537700 -221.66336 -221.66336 0.19828027 -0.26086641 0.24019858 0.61550864 -221.66336 0 1537800 -221.66336 -221.66336 0.11507339 0.0081230714 0.15797704 0.17912006 -221.66336 0 1537900 -221.66336 -221.66336 0.010832804 0.10002803 -0.00022934839 -0.067300269 -221.66336 0 1538000 -221.66336 -221.66336 0.0034419267 -0.027145124 0.0079047287 0.029566175 -221.66336 0 1538051 -221.66336 -221.66336 -0.0090265847 -0.021282236 -0.0062421895 0.00044467153 -221.66336 0 Loop time of 7.53905 on 1 procs for 681 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 = -221.6598655 -221.663358163 -221.663358163 Force two-norm initial, final = 0.852001 5.07226e-05 Force max component initial, final = 0.801804 4.70351e-05 Final line search alpha, max atom move = 1 4.70351e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5351 | 6.5351 | 6.5351 | 0.0 | 86.68 Neigh | 0.54089 | 0.54089 | 0.54089 | 0.0 | 7.17 Comm | 0.093542 | 0.093542 | 0.093542 | 0.0 | 1.24 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.00 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.02 Other | | 0.368 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 1538051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538051 -221.75551 -221.75551 -98.127275 111.01366 -2.2342612 -403.16122 -221.75551 0 1538100 -221.75976 -221.75976 11.770753 -15.713153 44.533746 6.4916661 -221.75976 0 1538200 -221.75993 -221.75993 -1.0298814 -0.41093064 -2.5563779 -0.12233559 -221.75993 0 1538300 -221.75993 -221.75993 -0.054111724 -0.038413367 -0.39915429 0.27523248 -221.75993 0 1538400 -221.75993 -221.75993 -0.25944847 0.22642502 -0.17507007 -0.82970036 -221.75993 0 1538500 -221.75994 -221.75994 0.020449273 0.034643422 0.0024620863 0.024242312 -221.75994 0 1538600 -221.75994 -221.75994 0.0085868837 0.0051207303 0.0064875615 0.014152359 -221.75994 0 1538700 -221.75994 -221.75994 0.00036794214 4.2688793e-05 0.0005468152 0.00051432242 -221.75994 0 1538800 -221.75994 -221.75994 1.9496899e-05 3.1338365e-05 7.0843091e-06 2.0068023e-05 -221.75994 0 1538900 -221.75994 -221.75994 5.941326e-09 1.938913e-08 -5.7224888e-08 5.5659735e-08 -221.75994 0 1539000 -221.75994 -221.75994 7.7078827e-10 -6.6985652e-10 3.7907419e-10 2.6031471e-09 -221.75994 0 1539012 -221.75994 -221.75994 -1.5915447e-10 3.584367e-10 -1.6058745e-10 -6.7531265e-10 -221.75994 0 Loop time of 10.4429 on 1 procs for 961 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.755507967 -221.75993512 -221.75993512 Force two-norm initial, final = 0.945864 2.3961e-12 Force max component initial, final = 0.891145 1.49286e-12 Final line search alpha, max atom move = 1 1.49286e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1093 | 9.1093 | 9.1093 | 0.0 | 87.23 Neigh | 0.44342 | 0.44342 | 0.44342 | 0.0 | 4.25 Comm | 0.23597 | 0.23597 | 0.23597 | 0.0 | 2.26 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.022317 | 0.022317 | 0.022317 | 0.0 | 0.21 Other | | 0.6315 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 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 : 1539012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539012 -221.85929 -221.85929 -90.873043 142.73697 7.5039574 -422.86006 -221.85929 0 1539100 -221.86425 -221.86425 7.0594858 16.931637 5.7293865 -1.4825665 -221.86425 0 1539200 -221.86434 -221.86434 0.39012049 0.42296909 0.41752785 0.32986453 -221.86434 0 1539300 -221.86434 -221.86434 0.28246059 0.54708736 0.15104035 0.14925406 -221.86434 0 1539400 -221.86434 -221.86434 -0.0018290504 -0.010415742 -0.036838434 0.041767025 -221.86434 0 1539500 -221.86434 -221.86434 -4.0451372e-05 -0.00041797113 7.8616307e-05 0.00021800071 -221.86434 0 1539600 -221.86434 -221.86434 -1.1700007e-05 -0.00019077922 -3.2379627e-05 0.00018805883 -221.86434 0 1539700 -221.86434 -221.86434 -1.5396562e-07 -2.6272904e-06 -1.0487187e-06 3.2141122e-06 -221.86434 0 1539800 -221.86434 -221.86434 -7.79316e-09 -7.8972868e-09 -6.6315002e-09 -8.8506931e-09 -221.86434 0 1539900 -221.86434 -221.86434 -3.5935395e-12 2.9918604e-09 1.5058344e-09 -4.5084754e-09 -221.86434 0 1539923 -221.86434 -221.86434 1.4624868e-09 1.773484e-09 -5.5393909e-10 3.1679155e-09 -221.86434 0 Loop time of 10.0097 on 1 procs for 911 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.859287502 -221.864342692 -221.864342692 Force two-norm initial, final = 1.00905 8.39258e-12 Force max component initial, final = 0.934389 7.00111e-12 Final line search alpha, max atom move = 1 7.00111e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6474 | 8.6474 | 8.6474 | 0.0 | 86.39 Neigh | 0.47188 | 0.47188 | 0.47188 | 0.0 | 4.71 Comm | 0.20386 | 0.20386 | 0.20386 | 0.0 | 2.04 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.042614 | 0.042614 | 0.042614 | 0.0 | 0.43 Other | | 0.6436 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 122 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 : 1539923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539923 -221.96697 -221.96697 -100.02607 120.3581 11.543268 -431.97959 -221.96697 0 1540000 -221.97226 -221.97226 2.2648889 9.5428418 0.37812967 -3.1263047 -221.97226 0 1540100 -221.97234 -221.97234 -0.31964694 -1.5793841 0.62589363 -0.0054503509 -221.97234 0 1540200 -221.97234 -221.97234 0.012612086 -0.46223743 -0.00031872821 0.50039242 -221.97234 0 1540300 -221.97234 -221.97234 -0.28986438 -1.2897553 0.22457936 0.19558276 -221.97234 0 1540400 -221.97234 -221.97234 -0.038065897 -0.15019274 0.037457701 -0.0014626525 -221.97234 0 1540500 -221.97234 -221.97234 -0.0055818382 -0.010556418 0.0088704631 -0.01505956 -221.97234 0 1540600 -221.97234 -221.97234 -0.011372327 -0.068980058 -0.047333938 0.082197015 -221.97234 0 1540700 -221.97234 -221.97234 -3.3655974e-05 -2.2035097e-05 -5.7241911e-05 -2.1690914e-05 -221.97234 0 1540772 -221.97234 -221.97234 -8.409065e-07 -7.9478302e-06 6.2773788e-06 -8.5226801e-07 -221.97234 0 Loop time of 9.19212 on 1 procs for 849 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 = -221.96697314 -221.972340013 -221.972340013 Force two-norm initial, final = 1.0151 2.2693e-08 Force max component initial, final = 0.954239 1.75471e-08 Final line search alpha, max atom move = 1 1.75471e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9261 | 7.9261 | 7.9261 | 0.0 | 86.23 Neigh | 0.33143 | 0.33143 | 0.33143 | 0.0 | 3.61 Comm | 0.15533 | 0.15533 | 0.15533 | 0.0 | 1.69 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0017436 | 0.0017436 | 0.0017436 | 0.0 | 0.02 Other | | 0.7772 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1540772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540772 -222.07188 -222.07188 -102.33443 90.768495 18.936588 -416.70839 -222.07188 0 1540800 -222.07633 -222.07633 -15.514027 0.71297055 34.084374 -81.339426 -222.07633 0 1540900 -222.07695 -222.07695 -8.806047 -16.781885 -10.381684 0.74542865 -222.07695 0 1541000 -222.077 -222.077 -0.027881483 0.16906028 -0.08540739 -0.16729734 -222.077 0 1541100 -222.077 -222.077 0.032040616 0.10888538 0.017218614 -0.029982149 -222.077 0 1541200 -222.077 -222.077 0.25854021 -0.028300646 0.24550619 0.55841507 -222.077 0 1541300 -222.077 -222.077 0.00031608922 0.0011244296 -0.00019247243 1.6310477e-05 -222.077 0 1541350 -222.077 -222.077 0.00060340204 8.3806016e-05 0.0009815971 0.00074480301 -222.077 0 Loop time of 6.81632 on 1 procs for 578 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.071881199 -222.076999252 -222.076999252 Force two-norm initial, final = 0.966995 2.87173e-06 Force max component initial, final = 0.920217 2.1671e-06 Final line search alpha, max atom move = 1 2.1671e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4061 | 5.4061 | 5.4061 | 0.0 | 79.31 Neigh | 0.83633 | 0.83633 | 0.83633 | 0.0 | 12.27 Comm | 0.13139 | 0.13139 | 0.13139 | 0.0 | 1.93 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.02 Other | | 0.4412 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 Neighbor list builds = 208 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 : 1541350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541350 -222.16667 -222.16667 -90.974429 66.568119 32.044645 -371.53605 -222.16667 0 1541400 -222.17055 -222.17055 -6.9295025 -0.61562971 -19.626223 -0.5466547 -222.17055 0 1541500 -222.17082 -222.17082 2.2452415 11.176982 -5.5986648 1.1574069 -222.17082 0 1541600 -222.17083 -222.17083 0.90182114 0.5826518 -0.2857437 2.4085553 -222.17083 0 1541700 -222.17083 -222.17083 0.40058285 0.081128138 -0.07816264 1.1987831 -222.17083 0 1541800 -222.17084 -222.17084 -0.040103222 -0.064492304 -0.15994853 0.10413117 -222.17084 0 1541900 -222.17084 -222.17084 0.015756576 0.016069759 2.108486e-05 0.031178883 -222.17084 0 1542000 -222.17084 -222.17084 -0.0086294448 -0.013423174 0.0054214308 -0.017886591 -222.17084 0 1542050 -222.17084 -222.17084 -1.8604107e-05 -0.00025533855 2.4796364e-05 0.00017472987 -222.17084 0 Loop time of 7.79312 on 1 procs for 700 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.166669289 -222.170837065 -222.170837065 Force two-norm initial, final = 0.858649 8.92262e-07 Force max component initial, final = 0.820213 5.63445e-07 Final line search alpha, max atom move = 1 5.63445e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7178 | 6.7178 | 6.7178 | 0.0 | 86.20 Neigh | 0.48047 | 0.48047 | 0.48047 | 0.0 | 6.17 Comm | 0.21906 | 0.21906 | 0.21906 | 0.0 | 2.81 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.02 Other | | 0.3741 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 1542050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542050 -222.24407 -222.24407 -87.323217 12.333316 46.939591 -321.24256 -222.24407 0 1542100 -222.2469 -222.2469 7.2775212 -0.42778479 12.387608 9.8727404 -222.2469 0 1542200 -222.24701 -222.24701 4.6424085 6.5445504 0.94311162 6.4395636 -222.24701 0 1542300 -222.24703 -222.24703 -0.50905828 -1.6880949 -1.1736212 1.3345413 -222.24703 0 1542400 -222.24703 -222.24703 -0.28063701 -1.8012574 0.33473824 0.62460814 -222.24703 0 1542500 -222.24703 -222.24703 -0.47655453 -0.4414136 -0.45000531 -0.53824467 -222.24703 0 1542600 -222.24703 -222.24703 -0.039364125 -0.18853771 0.041287811 0.029157527 -222.24703 0 1542661 -222.24703 -222.24703 -0.00034715501 -0.0046895662 0.0011375938 0.0025105074 -222.24703 0 Loop time of 7.07054 on 1 procs for 611 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 = -222.244068263 -222.247031368 -222.247031368 Force two-norm initial, final = 0.7351 1.27087e-05 Force max component initial, final = 0.708999 1.03467e-05 Final line search alpha, max atom move = 1 1.03467e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7993 | 5.7993 | 5.7993 | 0.0 | 82.02 Neigh | 0.6111 | 0.6111 | 0.6111 | 0.0 | 8.64 Comm | 0.23274 | 0.23274 | 0.23274 | 0.0 | 3.29 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.02 Other | | 0.426 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 165 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 : 1542661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542661 -222.29814 -222.29814 -64.993731 -31.813746 63.763846 -226.93129 -222.29814 0 1542700 -222.29949 -222.29949 -5.9632218 -10.965245 -0.3220386 -6.602382 -222.29949 0 1542800 -222.29967 -222.29967 -3.5449732 -5.0468795 -2.1994767 -3.3885633 -222.29967 0 1542900 -222.29968 -222.29968 0.4398922 0.7176526 -0.12139712 0.72342113 -222.29968 0 1543000 -222.29968 -222.29968 -0.21245548 -1.1320499 0.68032003 -0.18563654 -222.29968 0 1543100 -222.29968 -222.29968 0.12497276 0.1011276 0.14359045 0.13020022 -222.29968 0 1543200 -222.29968 -222.29968 0.28901737 0.086887196 0.35612796 0.42403696 -222.29968 0 1543300 -222.29968 -222.29968 0.048892351 0.039805226 0.10288615 0.0039856755 -222.29968 0 1543400 -222.29968 -222.29968 -0.0046525007 0.048327368 -0.085204417 0.022919546 -222.29968 0 1543500 -222.29968 -222.29968 -0.00080752025 -2.7868654e-05 -0.0022398693 -0.00015482279 -222.29968 0 1543600 -222.29968 -222.29968 -1.3534955e-06 9.8132628e-07 -2.0130801e-06 -3.0287326e-06 -222.29968 0 1543700 -222.29968 -222.29968 -2.0848134e-07 -2.4330712e-07 -3.3999805e-07 -4.2138857e-08 -222.29968 0 1543800 -222.29968 -222.29968 -4.35729e-10 8.5687568e-10 4.5166364e-10 -2.6157263e-09 -222.29968 0 1543831 -222.29968 -222.29968 9.9805098e-10 2.9837636e-10 1.086358e-09 1.6094186e-09 -222.29968 0 Loop time of 11.8145 on 1 procs for 1170 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.298143494 -222.299679207 -222.299679207 Force two-norm initial, final = 0.537087 5.25686e-12 Force max component initial, final = 0.500731 3.5515e-12 Final line search alpha, max atom move = 1 3.5515e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.313 | 10.313 | 10.313 | 0.0 | 87.29 Neigh | 0.3988 | 0.3988 | 0.3988 | 0.0 | 3.38 Comm | 0.29375 | 0.29375 | 0.29375 | 0.0 | 2.49 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0186 | 0.0186 | 0.0186 | 0.0 | 0.16 Other | | 0.79 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1543831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543831 -222.32422 -222.32422 -31.864063 -61.41046 79.31408 -113.49581 -222.32422 0 1543900 -222.32457 -222.32457 0.49960442 0.43257521 1.1661719 -0.099933887 -222.32457 0 1544000 -222.32458 -222.32458 -0.060210859 -0.028413153 -0.11317757 -0.039041855 -222.32458 0 1544100 -222.32458 -222.32458 -0.1605333 -0.22397412 -0.075966018 -0.18165976 -222.32458 0 1544200 -222.32458 -222.32458 -0.14755268 -0.30940432 0.026796643 -0.16005036 -222.32458 0 1544300 -222.32458 -222.32458 0.0017646864 -0.0023263398 0.0065581549 0.0010622442 -222.32458 0 1544353 -222.32458 -222.32458 -0.00044455042 -0.0012499436 3.2422825e-05 -0.0001161305 -222.32458 0 Loop time of 5.22675 on 1 procs for 522 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.324218215 -222.324578367 -222.324578367 Force two-norm initial, final = 0.338591 4.27678e-06 Force max component initial, final = 0.250386 2.75755e-06 Final line search alpha, max atom move = 1 2.75755e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5916 | 4.5916 | 4.5916 | 0.0 | 87.85 Neigh | 0.15343 | 0.15343 | 0.15343 | 0.0 | 2.94 Comm | 0.14013 | 0.14013 | 0.14013 | 0.0 | 2.68 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.02 Other | | 0.3404 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1544353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544353 -222.32057 -222.32057 -24.300089 -154.94855 90.187506 -8.1392265 -222.32057 0 1544400 -222.32068 -222.32068 0.21349447 0.76232593 0.12451346 -0.24635598 -222.32068 0 1544500 -222.32068 -222.32068 -0.14160686 -0.067888773 -0.19301919 -0.16391263 -222.32068 0 1544600 -222.32068 -222.32068 -0.45466005 -0.64910768 -0.3880645 -0.32680796 -222.32068 0 1544700 -222.32068 -222.32068 0.0090155757 0.0076013708 0.014400781 0.0050445757 -222.32068 0 1544800 -222.32068 -222.32068 -4.8973698e-06 -9.6036314e-05 0.00010086704 -1.9522838e-05 -222.32068 0 1544898 -222.32068 -222.32068 2.6046586e-08 2.0266282e-08 2.1072326e-08 3.6801149e-08 -222.32068 0 Loop time of 5.41943 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 = -222.320566438 -222.320682439 -222.320682439 Force two-norm initial, final = 0.396406 1.16216e-10 Force max component initial, final = 0.341808 8.11763e-11 Final line search alpha, max atom move = 1 8.11763e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7888 | 4.7888 | 4.7888 | 0.0 | 88.36 Neigh | 0.035951 | 0.035951 | 0.035951 | 0.0 | 0.66 Comm | 0.14012 | 0.14012 | 0.14012 | 0.0 | 2.59 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.021391 | 0.021391 | 0.021391 | 0.0 | 0.39 Other | | 0.433 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 32 Dangerous builds = 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 : 1544898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544898 -222.29194 -222.29194 20.502818 -143.78736 89.674081 115.62173 -222.29194 0 1544900 -222.29202 -222.29202 11.999119 19.980994 12.519524 3.4968382 -222.29202 0 1545000 -222.29241 -222.29241 2.0047805 -1.8584888 6.9082738 0.96455634 -222.29241 0 1545100 -222.29242 -222.29242 -0.86121562 -0.7295098 -0.90085454 -0.95328253 -222.29242 0 1545200 -222.29242 -222.29242 -0.2509354 -0.018598792 -0.39085657 -0.34335083 -222.29242 0 1545300 -222.29242 -222.29242 0.72410708 0.18578069 0.85179214 1.1347484 -222.29242 0 1545400 -222.29242 -222.29242 -0.0049848313 0.017401861 0.005749035 -0.03810539 -222.29242 0 1545500 -222.29242 -222.29242 -0.0066500845 -0.020077178 -0.0073196211 0.0074465453 -222.29242 0 1545600 -222.29242 -222.29242 0.00045697662 0.00063236901 0.0010451234 -0.00030656255 -222.29242 0 1545636 -222.29242 -222.29242 8.6414045e-06 -0.00020532803 0.00018584722 4.5405024e-05 -222.29242 0 Loop time of 7.38841 on 1 procs for 738 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.291943656 -222.292422083 -222.292422083 Force two-norm initial, final = 0.457023 7.34406e-07 Force max component initial, final = 0.317169 4.53058e-07 Final line search alpha, max atom move = 1 4.53058e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4612 | 6.4612 | 6.4612 | 0.0 | 87.45 Neigh | 0.24408 | 0.24408 | 0.24408 | 0.0 | 3.30 Comm | 0.25886 | 0.25886 | 0.25886 | 0.0 | 3.50 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0014343 | 0.0014343 | 0.0014343 | 0.0 | 0.02 Other | | 0.4226 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 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 : 1545636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545636 -222.24433 -222.24433 67.380836 -143.80999 126.26701 219.6855 -222.24433 0 1545700 -222.24564 -222.24564 -0.71607987 -11.762581 8.5295896 1.0847521 -222.24564 0 1545800 -222.24569 -222.24569 0.30847221 -0.3782074 0.43777389 0.86585015 -222.24569 0 1545900 -222.24569 -222.24569 0.40639801 0.37432678 0.25689748 0.58796978 -222.24569 0 1546000 -222.24569 -222.24569 0.47164915 -0.78665719 -0.44317261 2.6447772 -222.24569 0 1546100 -222.24569 -222.24569 0.094713225 0.09501835 0.097751213 0.091370111 -222.24569 0 1546200 -222.24569 -222.24569 -0.010222031 -0.060457944 -0.040736093 0.070527943 -222.24569 0 1546300 -222.24569 -222.24569 -0.022366081 -0.043004791 -0.021513237 -0.0025802167 -222.24569 0 1546353 -222.24569 -222.24569 0.00031857391 0.0018117126 0.0015202848 -0.0023762756 -222.24569 0 Loop time of 7.4153 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.244326853 -222.24569217 -222.24569217 Force two-norm initial, final = 0.652033 1.77064e-05 Force max component initial, final = 0.484612 5.24154e-06 Final line search alpha, max atom move = 1 5.24154e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1888 | 6.1888 | 6.1888 | 0.0 | 83.46 Neigh | 0.42041 | 0.42041 | 0.42041 | 0.0 | 5.67 Comm | 0.142 | 0.142 | 0.142 | 0.0 | 1.91 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.042067 | 0.042067 | 0.042067 | 0.0 | 0.57 Other | | 0.6219 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 1546353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546353 -222.29355 -222.29355 -48.029004 -0.69443841 49.474458 -192.86703 -222.29355 0 1546400 -222.29473 -222.29473 4.8445894 8.0101811 -2.0969318 8.6205188 -222.29473 0 1546500 -222.29481 -222.29481 -7.2757115 -13.090069 2.5112799 -11.248346 -222.29481 0 1546600 -222.29482 -222.29482 1.0530953 2.0302899 0.14514995 0.98384613 -222.29482 0 1546700 -222.29482 -222.29482 0.44490058 1.2365151 -0.13618862 0.23437526 -222.29482 0 1546800 -222.29482 -222.29482 0.11968313 0.49328656 -0.16098669 0.026749527 -222.29482 0 1546900 -222.29482 -222.29482 0.021352637 0.033510671 0.027700665 0.0028465739 -222.29482 0 1547000 -222.29482 -222.29482 0.0015457086 -0.0012752572 0.0019478026 0.0039645805 -222.29482 0 1547100 -222.29482 -222.29482 0.0056040265 0.0094054895 0.011313641 -0.0039070511 -222.29482 0 1547200 -222.29482 -222.29482 4.0750396e-07 1.9196622e-06 2.1663875e-06 -2.8635378e-06 -222.29482 0 1547300 -222.29482 -222.29482 -5.9530956e-09 8.4040032e-09 -3.2297654e-09 -2.3033525e-08 -222.29482 0 1547328 -222.29482 -222.29482 -1.5980727e-09 -7.6321331e-10 -1.7101954e-09 -2.3208093e-09 -222.29482 0 Loop time of 10.019 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.293550556 -222.294820676 -222.294820676 Force two-norm initial, final = 0.451237 2.15031e-11 Force max component initial, final = 0.425524 5.12084e-12 Final line search alpha, max atom move = 1 5.12084e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7169 | 8.7169 | 8.7169 | 0.0 | 87.00 Neigh | 0.35963 | 0.35963 | 0.35963 | 0.0 | 3.59 Comm | 0.21739 | 0.21739 | 0.21739 | 0.0 | 2.17 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.018227 | 0.018227 | 0.018227 | 0.0 | 0.18 Other | | 0.7065 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 1547328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547328 -222.24191 -222.24191 65.712466 -164.63878 127.23574 234.54044 -222.24191 0 1547400 -222.24341 -222.24341 0.68287409 -2.3283781 2.9564608 1.4205395 -222.24341 0 1547500 -222.24346 -222.24346 -0.29383087 0.16127634 -1.6989438 0.6561748 -222.24346 0 1547600 -222.24346 -222.24346 -0.10123103 -1.2794815 0.58659527 0.38919312 -222.24346 0 1547700 -222.24346 -222.24346 0.17276753 0.056320577 0.3048634 0.15711863 -222.24346 0 1547800 -222.24346 -222.24346 0.0084623192 0.029419777 -0.011571192 0.0075383728 -222.24346 0 1547900 -222.24346 -222.24346 -1.2892907e-05 -4.0146823e-05 -3.6931331e-05 3.8399433e-05 -222.24346 0 1548000 -222.24346 -222.24346 -1.0641255e-07 -9.0193991e-07 -6.4729801e-07 1.2300003e-06 -222.24346 0 1548100 -222.24346 -222.24346 2.9804991e-08 3.5510837e-08 1.8802365e-08 3.5101773e-08 -222.24346 0 1548200 -222.24346 -222.24346 1.0352367e-09 2.0963647e-09 4.9041124e-09 -3.8947671e-09 -222.24346 0 1548202 -222.24346 -222.24346 -2.5710162e-09 -6.270596e-09 -4.3222056e-09 2.879753e-09 -222.24346 0 Loop time of 9.06747 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 = -222.241912656 -222.243461241 -222.243461241 Force two-norm initial, final = 0.701593 1.83044e-11 Force max component initial, final = 0.517385 1.3839e-11 Final line search alpha, max atom move = 1 1.3839e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7552 | 7.7552 | 7.7552 | 0.0 | 85.53 Neigh | 0.45432 | 0.45432 | 0.45432 | 0.0 | 5.01 Comm | 0.19774 | 0.19774 | 0.19774 | 0.0 | 2.18 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0017984 | 0.0017984 | 0.0017984 | 0.0 | 0.02 Other | | 0.6581 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548202 -222.18453 -222.18453 72.328581 -159.88111 117.67202 259.19483 -222.18453 0 1548300 -222.18636 -222.18636 -0.59978366 -2.2633377 -5.3503271 5.8143139 -222.18636 0 1548400 -222.18637 -222.18637 0.87686991 1.4372032 -1.2267761 2.4201826 -222.18637 0 1548500 -222.18637 -222.18637 -0.13760066 -0.32193872 0.019422856 -0.11028613 -222.18637 0 1548600 -222.18637 -222.18637 -0.0047617279 0.0081420063 0.010013472 -0.032440662 -222.18637 0 1548700 -222.18637 -222.18637 -2.9871367e-06 0.0001074214 -9.4565677e-05 -2.181713e-05 -222.18637 0 1548800 -222.18637 -222.18637 -2.5603119e-08 -2.8367167e-07 1.3685066e-07 7.0011648e-08 -222.18637 0 1548900 -222.18637 -222.18637 -6.223057e-09 5.3261822e-08 2.7144804e-08 -9.9075797e-08 -222.18637 0 1548970 -222.18637 -222.18637 2.4286176e-10 3.2178953e-10 2.5245069e-09 -2.1177111e-09 -222.18637 0 Loop time of 7.76647 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.184532332 -222.18636707 -222.18636707 Force two-norm initial, final = 0.731997 8.42048e-12 Force max component initial, final = 0.571866 5.5699e-12 Final line search alpha, max atom move = 1 5.5699e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5868 | 6.5868 | 6.5868 | 0.0 | 84.81 Neigh | 0.29784 | 0.29784 | 0.29784 | 0.0 | 3.83 Comm | 0.20322 | 0.20322 | 0.20322 | 0.0 | 2.62 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.021894 | 0.021894 | 0.021894 | 0.0 | 0.28 Other | | 0.6566 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1548970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548970 -222.12787 -222.12787 58.904788 -155.11718 94.513512 237.31803 -222.12787 0 1549000 -222.12936 -222.12936 -5.4671103 -5.3249472 -3.7119511 -7.3644326 -222.12936 0 1549100 -222.12948 -222.12948 0.77076922 2.2498793 -0.76150102 0.82392937 -222.12948 0 1549200 -222.12949 -222.12949 -0.49797699 -1.4307338 0.38108732 -0.44428453 -222.12949 0 1549300 -222.12949 -222.12949 -1.9571341 -3.1178865 -0.094121582 -2.6593942 -222.12949 0 1549400 -222.12949 -222.12949 0.12698765 0.30243224 0.041547597 0.036983103 -222.12949 0 1549500 -222.12949 -222.12949 0.0085096151 -0.0055420386 0.024045644 0.0070252405 -222.12949 0 1549600 -222.12949 -222.12949 0.0012097974 0.0010507074 0.0018071238 0.00077156106 -222.12949 0 1549700 -222.12949 -222.12949 1.3904626e-05 0.00013625046 -0.00010323949 8.7029109e-06 -222.12949 0 1549714 -222.12949 -222.12949 3.8419203e-06 2.013747e-05 -1.4960378e-05 6.3486693e-06 -222.12949 0 Loop time of 7.72678 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.127868714 -222.129490631 -222.129490631 Force two-norm initial, final = 0.67139 2.81093e-07 Force max component initial, final = 0.523695 4.69653e-08 Final line search alpha, max atom move = 1 4.69653e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5689 | 6.5689 | 6.5689 | 0.0 | 85.02 Neigh | 0.37989 | 0.37989 | 0.37989 | 0.0 | 4.92 Comm | 0.19569 | 0.19569 | 0.19569 | 0.0 | 2.53 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0014856 | 0.0014856 | 0.0014856 | 0.0 | 0.02 Other | | 0.5805 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 97 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 : 1549714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549714 -222.07661 -222.07661 53.904962 -131.84474 78.629511 214.93011 -222.07661 0 1549800 -222.0779 -222.0779 -4.5542563 -15.710458 -9.414886 11.462575 -222.0779 0 1549900 -222.07791 -222.07791 -1.8425636 -1.2777932 -3.0166354 -1.2332622 -222.07791 0 1550000 -222.07791 -222.07791 0.04286899 -0.14847827 -0.33084857 0.60793382 -222.07791 0 1550100 -222.07791 -222.07791 0.0059279792 0.039449896 -0.31742919 0.29576323 -222.07791 0 1550200 -222.07791 -222.07791 -0.00022871508 0.0014633754 -0.00011344331 -0.0020360773 -222.07791 0 1550300 -222.07791 -222.07791 -0.0028917101 -0.0016686122 0.0021987436 -0.0092052618 -222.07791 0 1550342 -222.07791 -222.07791 -0.00037986852 -0.0028311434 -0.00012591037 0.0018174483 -222.07791 0 Loop time of 6.44538 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 = -222.076605114 -222.077911902 -222.077911902 Force two-norm initial, final = 0.59383 7.4886e-06 Force max component initial, final = 0.474365 6.25064e-06 Final line search alpha, max atom move = 1 6.25064e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4865 | 5.4865 | 5.4865 | 0.0 | 85.12 Neigh | 0.23883 | 0.23883 | 0.23883 | 0.0 | 3.71 Comm | 0.21828 | 0.21828 | 0.21828 | 0.0 | 3.39 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.02 Other | | 0.5004 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 1550342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550342 -222.03461 -222.03461 44.650602 -102.94664 60.90887 175.98957 -222.03461 0 1550400 -222.03545 -222.03545 -2.2375976 -2.4780231 -3.235277 -0.99949255 -222.03545 0 1550500 -222.03548 -222.03548 0.85619023 -0.73679447 1.4671601 1.8382051 -222.03548 0 1550600 -222.03548 -222.03548 0.74247303 -1.3136685 1.050867 2.4902206 -222.03548 0 1550700 -222.03548 -222.03548 -0.033540598 -0.0085915761 -0.081954209 -0.010076009 -222.03548 0 1550800 -222.03548 -222.03548 0.020014483 0.027828738 0.027579922 0.0046347902 -222.03548 0 1550900 -222.03548 -222.03548 0.015289892 -0.064460695 0.013142792 0.097187579 -222.03548 0 1551000 -222.03548 -222.03548 0.0038712094 0.0097453674 0.028050943 -0.026182682 -222.03548 0 1551100 -222.03548 -222.03548 -5.1603968e-05 -6.6781644e-05 8.5544114e-06 -9.658467e-05 -222.03548 0 1551200 -222.03548 -222.03548 -2.263534e-05 -2.0636842e-05 -2.7022774e-05 -2.0246403e-05 -222.03548 0 1551300 -222.03548 -222.03548 -7.1695917e-07 -6.7134052e-07 -5.3527993e-07 -9.4425707e-07 -222.03548 0 1551400 -222.03548 -222.03548 -6.1744955e-10 1.2700635e-08 9.4681637e-09 -2.4021147e-08 -222.03548 0 1551485 -222.03548 -222.03548 1.0771558e-09 3.0854835e-09 2.4773265e-10 -1.0174864e-10 -222.03548 0 Loop time of 11.347 on 1 procs for 1143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.03461374 -222.035481781 -222.035481781 Force two-norm initial, final = 0.478686 8.17291e-12 Force max component initial, final = 0.388478 6.81268e-12 Final line search alpha, max atom move = 1 6.81268e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.148 | 10.148 | 10.148 | 0.0 | 89.44 Neigh | 0.086848 | 0.086848 | 0.086848 | 0.0 | 0.77 Comm | 0.29796 | 0.29796 | 0.29796 | 0.0 | 2.63 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.00 Modify | 0.0022383 | 0.0022383 | 0.0022383 | 0.0 | 0.02 Other | | 0.8112 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551485 -222.00475 -222.00475 45.741042 -56.265015 47.526821 145.96132 -222.00475 0 1551500 -222.0052 -222.0052 -0.44518612 -2.9938028 3.1565521 -1.4983076 -222.0052 0 1551600 -222.00527 -222.00527 0.85452185 -0.47112835 0.45749359 2.5772003 -222.00527 0 1551700 -222.00527 -222.00527 -0.043840528 0.0022429536 -0.055113993 -0.078650546 -222.00527 0 1551800 -222.00527 -222.00527 -0.014847084 -0.012906472 -0.019366924 -0.012267855 -222.00527 0 1551900 -222.00527 -222.00527 -0.0033981686 -0.003038567 -0.0039592658 -0.0031966732 -222.00527 0 1552000 -222.00527 -222.00527 0.00017043534 9.1267245e-05 0.0011289533 -0.00070891454 -222.00527 0 1552018 -222.00527 -222.00527 -2.1256589e-06 1.099362e-05 4.9610682e-05 -6.6981279e-05 -222.00527 0 Loop time of 5.45384 on 1 procs for 533 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.004752951 -222.005268513 -222.005268513 Force two-norm initial, final = 0.367332 2.45872e-07 Force max component initial, final = 0.322233 1.47868e-07 Final line search alpha, max atom move = 1 1.47868e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6858 | 4.6858 | 4.6858 | 0.0 | 85.92 Neigh | 0.17789 | 0.17789 | 0.17789 | 0.0 | 3.26 Comm | 0.1651 | 0.1651 | 0.1651 | 0.0 | 3.03 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.02 Other | | 0.4239 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1552018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552018 -221.98919 -221.98919 37.446556 -11.895222 34.553084 89.681806 -221.98919 0 1552100 -221.98939 -221.98939 0.52141873 0.83166604 1.0445532 -0.31196302 -221.98939 0 1552200 -221.98939 -221.98939 0.30403299 0.45260677 0.15810587 0.30138632 -221.98939 0 1552300 -221.98939 -221.98939 -0.22387943 -0.2803094 -0.10152682 -0.28980206 -221.98939 0 1552400 -221.98939 -221.98939 -0.14524688 -0.18297922 -0.036223738 -0.21653767 -221.98939 0 1552500 -221.98939 -221.98939 -0.0019989097 -0.007074281 0.0022506948 -0.0011731428 -221.98939 0 1552600 -221.98939 -221.98939 -0.0018842336 -0.0064883805 -0.0064565546 0.0072922342 -221.98939 0 1552700 -221.98939 -221.98939 -3.7138227e-05 4.8428151e-06 -7.1952695e-05 -4.4304802e-05 -221.98939 0 1552800 -221.98939 -221.98939 7.3380899e-09 1.4409416e-08 1.0596121e-08 -2.9912674e-09 -221.98939 0 1552891 -221.98939 -221.98939 -9.9461359e-09 2.0630879e-09 -2.6477286e-09 -2.9253767e-08 -221.98939 0 Loop time of 8.73399 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.989191046 -221.989391125 -221.989391125 Force two-norm initial, final = 0.217632 6.56006e-11 Force max component initial, final = 0.198011 6.4591e-11 Final line search alpha, max atom move = 1 6.4591e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7625 | 7.7625 | 7.7625 | 0.0 | 88.88 Neigh | 0.11585 | 0.11585 | 0.11585 | 0.0 | 1.33 Comm | 0.13178 | 0.13178 | 0.13178 | 0.0 | 1.51 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.001719 | 0.001719 | 0.001719 | 0.0 | 0.02 Other | | 0.7219 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1552891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552891 -221.98867 -221.98867 7.617546 7.1747892 8.6904511 6.9873979 -221.98867 0 1552900 -221.98868 -221.98868 -5.5904761 -0.8593672 -9.1976319 -6.7144291 -221.98868 0 1553000 -221.98868 -221.98868 0.2578807 0.22106902 0.29645833 0.25611475 -221.98868 0 1553100 -221.98868 -221.98868 -0.20393178 -0.24351183 -0.49101568 0.12273216 -221.98868 0 1553200 -221.98868 -221.98868 0.05809441 0.13577062 0.063306581 -0.024793971 -221.98868 0 1553300 -221.98868 -221.98868 0.074323601 -0.0066147072 0.097244975 0.13234053 -221.98868 0 1553400 -221.98868 -221.98868 -0.022475973 -0.010408959 -0.024386736 -0.032632224 -221.98868 0 1553500 -221.98868 -221.98868 0.0061018261 0.0062213303 0.0060905746 0.0059935734 -221.98868 0 1553600 -221.98868 -221.98868 7.2482676e-06 0.00087752068 -0.0008464665 -9.3093739e-06 -221.98868 0 1553700 -221.98868 -221.98868 2.9234461e-06 1.0518799e-07 6.2616342e-06 2.4035163e-06 -221.98868 0 1553800 -221.98868 -221.98868 1.9811312e-07 1.9502015e-09 3.7394542e-07 2.1844375e-07 -221.98868 0 1553900 -221.98868 -221.98868 3.2190024e-09 2.1695987e-10 6.7905525e-09 2.6494948e-09 -221.98868 0 1553902 -221.98868 -221.98868 3.151528e-10 3.3475008e-10 3.2637966e-10 2.8432864e-10 -221.98868 0 Loop time of 9.88498 on 1 procs for 1011 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.98866566 -221.988678212 -221.988678212 Force two-norm initial, final = 0.0313499 2.0358e-12 Force max component initial, final = 0.0191898 7.39186e-13 Final line search alpha, max atom move = 1 7.39186e-13 Iterations, force evaluations = 1011 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9756 | 8.9756 | 8.9756 | 0.0 | 90.80 Neigh | 0.025457 | 0.025457 | 0.025457 | 0.0 | 0.26 Comm | 0.27014 | 0.27014 | 0.27014 | 0.0 | 2.73 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0019379 | 0.0019379 | 0.0019379 | 0.0 | 0.02 Other | | 0.6115 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1553902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553902 -222.00247 -222.00247 -28.097801 8.2283682 -31.577213 -60.944559 -222.00247 0 1554000 -222.00258 -222.00258 -1.0785606 -1.6036762 -1.5987002 -0.033305397 -222.00258 0 1554100 -222.00258 -222.00258 -0.071045607 0.25995639 -0.97807155 0.50497834 -222.00258 0 1554200 -222.00258 -222.00258 0.40818611 0.87269115 -0.045715411 0.39758258 -222.00258 0 1554300 -222.00258 -222.00258 -4.5500987e-05 -0.0093843463 0.0019944171 0.0072534262 -222.00258 0 1554400 -222.00258 -222.00258 0.0081216353 -0.021096877 0.00021518636 0.045246596 -222.00258 0 1554500 -222.00258 -222.00258 0.0064827029 0.014084164 0.021719751 -0.016355807 -222.00258 0 1554600 -222.00258 -222.00258 0.00021162247 -0.0001318465 0.00010795903 0.00065875487 -222.00258 0 1554700 -222.00258 -222.00258 -7.3037079e-09 -1.0540598e-08 -5.8102705e-09 -5.5602549e-09 -222.00258 0 1554701 -222.00258 -222.00258 8.4092078e-08 9.339619e-08 7.2266915e-08 8.6613128e-08 -222.00258 0 Loop time of 7.97292 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.002474614 -222.00258353 -222.00258353 Force two-norm initial, final = 0.155988 3.37202e-10 Force max component initial, final = 0.134577 2.06218e-10 Final line search alpha, max atom move = 1 2.06218e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0034 | 7.0034 | 7.0034 | 0.0 | 87.84 Neigh | 0.096705 | 0.096705 | 0.096705 | 0.0 | 1.21 Comm | 0.2104 | 0.2104 | 0.2104 | 0.0 | 2.64 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.017877 | 0.017877 | 0.017877 | 0.0 | 0.22 Other | | 0.6443 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1554701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554701 -222.03 -222.03 -28.43286 62.668809 -36.604822 -111.36257 -222.03 0 1554800 -222.03036 -222.03036 0.94522315 -5.9762836 13.057932 -4.245979 -222.03036 0 1554900 -222.03036 -222.03036 0.75774568 2.105974 -0.34038156 0.50764462 -222.03036 0 1555000 -222.03036 -222.03036 -0.065938587 0.03676782 -0.19381405 -0.040769532 -222.03036 0 1555100 -222.03036 -222.03036 0.0052862109 0.044008349 -0.0094199886 -0.018729728 -222.03036 0 1555200 -222.03036 -222.03036 0.0004613882 0.00096055551 -0.0011775716 0.0016011807 -222.03036 0 1555300 -222.03036 -222.03036 0.00011934847 2.366369e-05 0.00018428094 0.00015010079 -222.03036 0 1555400 -222.03036 -222.03036 3.05401e-07 6.0017688e-07 2.1872126e-07 9.7304865e-08 -222.03036 0 1555500 -222.03036 -222.03036 -3.991902e-08 -7.9702681e-08 -3.2688695e-08 -7.3656826e-09 -222.03036 0 1555600 -222.03036 -222.03036 5.1368546e-12 -1.7620264e-09 2.9505414e-09 -1.1731044e-09 -222.03036 0 1555601 -222.03036 -222.03036 -3.4335386e-09 -4.6975823e-09 -3.5075756e-09 -2.0954579e-09 -222.03036 0 Loop time of 8.93976 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.030002372 -222.030360337 -222.030360337 Force two-norm initial, final = 0.299159 1.3788e-11 Force max component initial, final = 0.245891 1.03706e-11 Final line search alpha, max atom move = 1 1.03706e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9031 | 7.9031 | 7.9031 | 0.0 | 88.40 Neigh | 0.24619 | 0.24619 | 0.24619 | 0.0 | 2.75 Comm | 0.19096 | 0.19096 | 0.19096 | 0.0 | 2.14 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.018067 | 0.018067 | 0.018067 | 0.0 | 0.20 Other | | 0.5811 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1555601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555601 -222.06941 -222.06941 -40.196243 93.742766 -54.145125 -160.18637 -222.06941 0 1555700 -222.07015 -222.07015 -3.0046224 -2.850804 -2.7522843 -3.4107788 -222.07015 0 1555800 -222.07016 -222.07016 0.28568612 0.51577342 0.48936887 -0.14808394 -222.07016 0 1555900 -222.07016 -222.07016 0.21582978 0.44269543 0.57653966 -0.37174575 -222.07016 0 1556000 -222.07016 -222.07016 0.054963184 0.07487169 0.057149999 0.032867862 -222.07016 0 1556100 -222.07016 -222.07016 0.030276892 0.034918377 0.079510047 -0.023597747 -222.07016 0 1556200 -222.07016 -222.07016 0.00014767007 9.7578605e-05 0.00010860442 0.00023682719 -222.07016 0 1556300 -222.07016 -222.07016 9.2335938e-05 8.0454413e-05 -6.337542e-05 0.00025992882 -222.07016 0 1556375 -222.07016 -222.07016 5.0692326e-11 -6.2301865e-10 2.4186438e-08 -2.3411342e-08 -222.07016 0 Loop time of 7.87794 on 1 procs for 774 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.069414672 -222.070163778 -222.070163778 Force two-norm initial, final = 0.434946 1.97638e-10 Force max component initial, final = 0.353667 5.33978e-11 Final line search alpha, max atom move = 1 5.33978e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7901 | 6.7901 | 6.7901 | 0.0 | 86.19 Neigh | 0.4176 | 0.4176 | 0.4176 | 0.0 | 5.30 Comm | 0.13434 | 0.13434 | 0.13434 | 0.0 | 1.71 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.02 Other | | 0.5342 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556375 -222.11842 -222.11842 -49.258752 121.34629 -70.66065 -198.46189 -222.11842 0 1556400 -222.11949 -222.11949 3.3054012 -16.485341 6.2351639 20.166381 -222.11949 0 1556500 -222.11959 -222.11959 0.86784337 1.8209663 -4.8775445 5.6601083 -222.11959 0 1556600 -222.1196 -222.1196 -0.0017999708 0.14454968 -0.36855855 0.21860895 -222.1196 0 1556700 -222.1196 -222.1196 0.67189368 0.23659125 0.58184454 1.1972453 -222.1196 0 1556800 -222.1196 -222.1196 -0.16007836 -0.20970931 -0.012812019 -0.25771376 -222.1196 0 1556900 -222.1196 -222.1196 0.05176768 0.084608055 -0.036029231 0.10672422 -222.1196 0 1557000 -222.1196 -222.1196 0.0071015151 -0.012405941 0.015676826 0.018033661 -222.1196 0 1557100 -222.1196 -222.1196 0.0053069652 0.020328777 -0.028296812 0.02388893 -222.1196 0 1557200 -222.1196 -222.1196 -0.00027944625 0.00052226117 -0.0010696753 -0.00029092461 -222.1196 0 1557208 -222.1196 -222.1196 -0.00052462312 -0.00060735133 -0.00055725668 -0.00040926134 -222.1196 0 Loop time of 8.44953 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.118424029 -222.119596459 -222.119596459 Force two-norm initial, final = 0.54668 2.69877e-06 Force max component initial, final = 0.438123 1.34035e-06 Final line search alpha, max atom move = 1 1.34035e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4692 | 7.4692 | 7.4692 | 0.0 | 88.40 Neigh | 0.29963 | 0.29963 | 0.29963 | 0.0 | 3.55 Comm | 0.24271 | 0.24271 | 0.24271 | 0.0 | 2.87 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0016742 | 0.0016742 | 0.0016742 | 0.0 | 0.02 Other | | 0.4361 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1557208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557208 -222.17403 -222.17403 -41.395369 163.46991 -85.474099 -202.18192 -222.17403 0 1557300 -222.17541 -222.17541 0.63278985 0.47898451 0.098924611 1.3204604 -222.17541 0 1557400 -222.17542 -222.17542 -0.42004262 -0.62509329 -0.89584048 0.26080592 -222.17542 0 1557500 -222.17542 -222.17542 0.61835996 0.80657379 0.68137888 0.36712722 -222.17542 0 1557600 -222.17542 -222.17542 -0.00072035938 -0.0072352361 0.015154724 -0.010080566 -222.17542 0 1557700 -222.17542 -222.17542 0.0022062974 4.2726654e-05 0.0061241208 0.0004520447 -222.17542 0 1557800 -222.17542 -222.17542 1.6518529e-05 2.7125492e-05 1.0080451e-05 1.2349644e-05 -222.17542 0 1557838 -222.17542 -222.17542 2.5582305e-06 4.3448332e-06 -2.0888591e-06 5.4187173e-06 -222.17542 0 Loop time of 6.40208 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 = -222.174034375 -222.175417096 -222.175417096 Force two-norm initial, final = 0.614876 1.60848e-08 Force max component initial, final = 0.446273 1.1962e-08 Final line search alpha, max atom move = 1 1.1962e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.632 | 5.632 | 5.632 | 0.0 | 87.97 Neigh | 0.17256 | 0.17256 | 0.17256 | 0.0 | 2.70 Comm | 0.15722 | 0.15722 | 0.15722 | 0.0 | 2.46 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.02 Other | | 0.4389 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1557838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557838 -222.23183 -222.23183 -56.787808 171.53356 -112.33692 -229.56006 -222.23183 0 1557900 -222.23343 -222.23343 -0.044528387 6.0744451 -6.4070688 0.19903845 -222.23343 0 1558000 -222.23349 -222.23349 1.1547695 1.9391657 0.9154005 0.6097424 -222.23349 0 1558100 -222.23349 -222.23349 -0.047941266 -0.022462242 0.021949595 -0.14331115 -222.23349 0 1558200 -222.23349 -222.23349 3.475908e-05 0.0039118992 -0.0038563806 4.8758641e-05 -222.23349 0 1558300 -222.23349 -222.23349 3.7497353e-07 -5.6410982e-06 -7.0416081e-06 1.3807627e-05 -222.23349 0 1558400 -222.23349 -222.23349 -5.9351787e-09 -7.4127232e-09 -6.1998635e-09 -4.1929494e-09 -222.23349 0 1558500 -222.23349 -222.23349 -1.1484528e-08 -2.3250095e-08 -8.1593945e-09 -3.0440935e-09 -222.23349 0 1558521 -222.23349 -222.23349 -6.8556607e-10 -8.5261025e-10 -3.237177e-10 -8.8037026e-10 -222.23349 0 Loop time of 7.08411 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 = -222.231826953 -222.233493156 -222.233493156 Force two-norm initial, final = 0.690008 4.25687e-12 Force max component initial, final = 0.506643 1.9432e-12 Final line search alpha, max atom move = 1 1.9432e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0571 | 6.0571 | 6.0571 | 0.0 | 85.50 Neigh | 0.35743 | 0.35743 | 0.35743 | 0.0 | 5.05 Comm | 0.16837 | 0.16837 | 0.16837 | 0.0 | 2.38 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 0.02 Other | | 0.4997 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558521 -222.28607 -222.28607 -66.24408 157.72964 -122.79003 -233.67185 -222.28607 0 1558600 -222.28762 -222.28762 2.0527323 -10.192197 -2.6711847 19.021578 -222.28762 0 1558700 -222.28766 -222.28766 0.99581365 0.23969825 0.10207979 2.6456629 -222.28766 0 1558800 -222.28766 -222.28766 -1.7837805 -0.78312978 -3.3044624 -1.2637493 -222.28766 0 1558900 -222.28766 -222.28766 0.050198278 0.07720688 -0.19000087 0.26338882 -222.28766 0 1559000 -222.28766 -222.28766 -0.016317856 -0.037245376 -0.035952815 0.024244622 -222.28766 0 1559089 -222.28766 -222.28766 0.00012415056 -0.00080108546 0.0019441446 -0.00077060744 -222.28766 0 Loop time of 5.83099 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 = -222.286065904 -222.287663489 -222.287663489 Force two-norm initial, final = 0.68825 4.98507e-06 Force max component initial, final = 0.515638 4.29023e-06 Final line search alpha, max atom move = 1 4.29023e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.979 | 4.979 | 4.979 | 0.0 | 85.39 Neigh | 0.19417 | 0.19417 | 0.19417 | 0.0 | 3.33 Comm | 0.20409 | 0.20409 | 0.20409 | 0.0 | 3.50 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.02 Other | | 0.4524 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559089 -222.32879 -222.32879 -40.442676 158.30005 -112.78335 -166.84473 -222.32879 0 1559100 -222.32955 -222.32955 -20.628289 4.9422681 -17.700859 -49.126276 -222.32955 0 1559200 -222.32974 -222.32974 12.049614 18.250652 0.13830839 17.759881 -222.32974 0 1559300 -222.32975 -222.32975 0.37392133 0.28391332 0.60489991 0.23295075 -222.32975 0 1559400 -222.32975 -222.32975 0.36925796 0.47153217 0.20865131 0.42759039 -222.32975 0 1559500 -222.32975 -222.32975 0.026903918 -0.037335559 0.043375455 0.074671857 -222.32975 0 1559600 -222.32975 -222.32975 0.00077026095 0.00089974904 0.00035420307 0.0010568307 -222.32975 0 1559645 -222.32975 -222.32975 -0.0021899369 -0.0034071928 -0.00082487181 -0.0023377462 -222.32975 0 Loop time of 5.94493 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.328792852 -222.329746706 -222.329746706 Force two-norm initial, final = 0.572126 1.06343e-05 Force max component initial, final = 0.368108 7.51415e-06 Final line search alpha, max atom move = 1 7.51415e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0291 | 5.0291 | 5.0291 | 0.0 | 84.59 Neigh | 0.34274 | 0.34274 | 0.34274 | 0.0 | 5.77 Comm | 0.13595 | 0.13595 | 0.13595 | 0.0 | 2.29 Output | 0.02048 | 0.02048 | 0.02048 | 0.0 | 0.34 Modify | 0.017396 | 0.017396 | 0.017396 | 0.0 | 0.29 Other | | 0.3993 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 102 Dangerous builds = 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 : 1559645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559645 -222.35223 -222.35223 -14.729415 150.00304 -105.15222 -89.03906 -222.35223 0 1559700 -222.35255 -222.35255 -2.8006738 -5.7394377 -3.1845866 0.52200283 -222.35255 0 1559800 -222.35256 -222.35256 -0.16003866 -0.15887867 -0.1432983 -0.17793902 -222.35256 0 1559900 -222.35256 -222.35256 0.0021807228 0.0039103224 0.0098191109 -0.0071872647 -222.35256 0 1560000 -222.35256 -222.35256 0.0090564143 0.0083683381 0.0096912363 0.0091096685 -222.35256 0 1560033 -222.35256 -222.35256 -4.8973526e-05 0.00011631006 -0.00021922888 -4.4001755e-05 -222.35256 0 Loop time of 4.04944 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 = -222.352231567 -222.352563886 -222.352563886 Force two-norm initial, final = 0.452044 3.37697e-06 Force max component initial, final = 0.33091 7.34039e-07 Final line search alpha, max atom move = 1 7.34039e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4226 | 3.4226 | 3.4226 | 0.0 | 84.52 Neigh | 0.18621 | 0.18621 | 0.18621 | 0.0 | 4.60 Comm | 0.11935 | 0.11935 | 0.11935 | 0.0 | 2.95 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.00 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.02 Other | | 0.3204 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1560033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560033 -222.34964 -222.34964 10.536192 117.90683 -96.654745 10.356488 -222.34964 0 1560100 -222.34972 -222.34972 -0.33751163 1.2839873 -1.0701516 -1.2263705 -222.34972 0 1560200 -222.34972 -222.34972 -0.96790844 -1.381782 -1.243154 -0.27878928 -222.34972 0 1560300 -222.34972 -222.34972 -0.1396515 0.26122981 0.2400503 -0.9202346 -222.34972 0 1560400 -222.34972 -222.34972 -0.011739001 0.017168492 -0.0063678757 -0.046017621 -222.34972 0 1560500 -222.34972 -222.34972 -0.00072135389 -0.015518482 0.0072485405 0.0061058803 -222.34972 0 1560600 -222.34972 -222.34972 0.00098693482 -0.0062679242 0.015361001 -0.0061322725 -222.34972 0 1560700 -222.34972 -222.34972 0.0038232297 0.0061814415 0.0016189232 0.0036693243 -222.34972 0 1560800 -222.34972 -222.34972 3.0029409e-05 0.00084286318 -0.00063924848 -0.00011352647 -222.34972 0 1560821 -222.34972 -222.34972 -2.1859758e-07 -2.0912867e-07 -2.1121106e-07 -2.3545302e-07 -222.34972 0 Loop time of 7.7853 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.349642506 -222.349723972 -222.349723972 Force two-norm initial, final = 0.337608 1.87169e-09 Force max component initial, final = 0.260095 5.19404e-10 Final line search alpha, max atom move = 1 5.19404e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0768 | 7.0768 | 7.0768 | 0.0 | 90.90 Neigh | 0.026712 | 0.026712 | 0.026712 | 0.0 | 0.34 Comm | 0.16437 | 0.16437 | 0.16437 | 0.0 | 2.11 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.0015125 | 0.0015125 | 0.0015125 | 0.0 | 0.02 Other | | 0.5157 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1560821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560821 -222.31843 -222.31843 17.545122 68.262751 -116.66185 101.03446 -222.31843 0 1560900 -222.3189 -222.3189 -3.7909274 -2.602713 -4.6127865 -4.1572827 -222.3189 0 1561000 -222.3189 -222.3189 -0.16624675 -0.56449487 -0.22590017 0.29165479 -222.3189 0 1561100 -222.3189 -222.3189 -0.14893022 -0.10064069 -0.0022467933 -0.34390318 -222.3189 0 1561200 -222.3189 -222.3189 -0.043830909 -0.014217428 -0.088304682 -0.028970618 -222.3189 0 1561300 -222.3189 -222.3189 -0.012217683 -0.04013799 -0.012145021 0.015629962 -222.3189 0 1561400 -222.3189 -222.3189 -0.026167683 -0.031247667 -0.016127522 -0.031127859 -222.3189 0 1561500 -222.3189 -222.3189 -0.015341093 -0.022732527 0.030229883 -0.053520635 -222.3189 0 1561600 -222.3189 -222.3189 0.13611107 0.14942402 0.082015712 0.17689348 -222.3189 0 1561700 -222.3189 -222.3189 -0.012478149 -0.018083758 0.003294591 -0.022645281 -222.3189 0 1561737 -222.3189 -222.3189 -0.01643526 -0.017987866 -0.013267093 -0.018050821 -222.3189 0 Loop time of 9.21597 on 1 procs for 916 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.318426863 -222.318903939 -222.318903939 Force two-norm initial, final = 0.377952 6.40417e-05 Force max component initial, final = 0.257355 3.98175e-05 Final line search alpha, max atom move = 1 3.98175e-05 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0179 | 8.0179 | 8.0179 | 0.0 | 87.00 Neigh | 0.14206 | 0.14206 | 0.14206 | 0.0 | 1.54 Comm | 0.27349 | 0.27349 | 0.27349 | 0.0 | 2.97 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0018401 | 0.0018401 | 0.0018401 | 0.0 | 0.02 Other | | 0.7804 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 1561737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561737 -222.25924 -222.25924 51.986622 22.881424 -102.52113 235.59957 -222.25924 0 1561800 -222.26085 -222.26085 3.7493446 5.7381326 1.7579368 3.7519645 -222.26085 0 1561900 -222.2609 -222.2609 0.76403521 0.97468576 1.1998762 0.1175437 -222.2609 0 1562000 -222.2609 -222.2609 0.39487129 0.38838621 0.58190845 0.21431921 -222.2609 0 1562100 -222.26091 -222.26091 0.81754138 1.0007489 0.91467041 0.53720483 -222.26091 0 1562200 -222.26091 -222.26091 -0.003671566 -0.024540504 0.038659915 -0.025134109 -222.26091 0 1562300 -222.26091 -222.26091 -0.013193215 -0.0094279071 -0.032596257 0.0024445191 -222.26091 0 1562400 -222.26091 -222.26091 0.00083622235 0.0007081421 0.0051638481 -0.0033633232 -222.26091 0 1562500 -222.26091 -222.26091 1.428722e-08 -4.9511022e-08 1.3957847e-07 -4.7205785e-08 -222.26091 0 1562501 -222.26091 -222.26091 1.428722e-08 -4.9511022e-08 1.3957847e-07 -4.7205785e-08 -222.26091 0 Loop time of 7.9743 on 1 procs for 764 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -222.259244077 -222.260905985 -222.260905985 Force two-norm initial, final = 0.583317 1.53161e-08 Force max component initial, final = 0.519771 3.35745e-09 Final line search alpha, max atom move = 0.5 1.67873e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.929 | 6.929 | 6.929 | 0.0 | 86.89 Neigh | 0.30366 | 0.30366 | 0.30366 | 0.0 | 3.81 Comm | 0.090582 | 0.090582 | 0.090582 | 0.0 | 1.14 Output | 0.020659 | 0.020659 | 0.020659 | 0.0 | 0.26 Modify | 0.0015125 | 0.0015125 | 0.0015125 | 0.0 | 0.02 Other | | 0.6289 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1562501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562501 -222.17555 -222.17555 84.538797 -23.715149 -67.976963 345.3085 -222.17555 0 1562600 -222.1789 -222.1789 -3.9976239 -10.428014 2.5677435 -4.1326015 -222.1789 0 1562700 -222.17892 -222.17892 0.23874047 0.23800432 -0.014042691 0.49225977 -222.17892 0 1562800 -222.17892 -222.17892 0.31985754 0.069026284 0.37440255 0.51614377 -222.17892 0 1562900 -222.17892 -222.17892 -0.10751274 -0.78469882 0.094299237 0.36786135 -222.17892 0 1563000 -222.17892 -222.17892 -0.015327502 0.0035113242 -0.027033225 -0.022460606 -222.17892 0 1563100 -222.17892 -222.17892 -0.021972329 0.082023153 -0.086202113 -0.061738028 -222.17892 0 1563200 -222.17892 -222.17892 -0.017727646 0.018392545 -0.04020438 -0.031371104 -222.17892 0 1563300 -222.17892 -222.17892 7.3049561e-05 0.00012305692 0.00037367014 -0.00027757838 -222.17892 0 1563400 -222.17892 -222.17892 7.0765845e-05 4.2197055e-05 0.00013408233 3.6018147e-05 -222.17892 0 1563500 -222.17892 -222.17892 -9.4182131e-08 -4.4510829e-07 1.1911341e-07 4.3448484e-08 -222.17892 0 1563536 -222.17892 -222.17892 -7.999219e-08 -4.6675012e-08 -1.0052109e-07 -9.278047e-08 -222.17892 0 Loop time of 10.5695 on 1 procs for 1035 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.17555031 -222.178917577 -222.178917577 Force two-norm initial, final = 0.799793 3.74362e-10 Force max component initial, final = 0.761907 2.21856e-10 Final line search alpha, max atom move = 1 2.21856e-10 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3669 | 9.3669 | 9.3669 | 0.0 | 88.62 Neigh | 0.23907 | 0.23907 | 0.23907 | 0.0 | 2.26 Comm | 0.1827 | 0.1827 | 0.1827 | 0.0 | 1.73 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.001955 | 0.001955 | 0.001955 | 0.0 | 0.02 Other | | 0.7786 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563536 -222.07367 -222.07367 105.35711 -62.483532 -49.889317 428.44418 -222.07367 0 1563600 -222.07856 -222.07856 0.80667843 1.8290166 2.6498556 -2.0588369 -222.07856 0 1563700 -222.07865 -222.07865 -0.080303043 -2.3852555 0.25273602 1.8916103 -222.07865 0 1563800 -222.07865 -222.07865 -0.43280987 -0.49511057 -0.48774138 -0.31557766 -222.07865 0 1563900 -222.07865 -222.07865 0.015092949 -0.012302386 -0.11900312 0.17658435 -222.07865 0 1564000 -222.07865 -222.07865 0.036881813 -0.0018637136 0.070205879 0.042303275 -222.07865 0 1564100 -222.07865 -222.07865 8.8382626e-05 0.00022334064 4.4875531e-06 3.7319687e-05 -222.07865 0 1564200 -222.07865 -222.07865 -5.6526356e-07 3.293738e-06 8.5249361e-06 -1.3514465e-05 -222.07865 0 1564300 -222.07865 -222.07865 -4.6429134e-08 -4.8207703e-07 4.085515e-07 -6.5761871e-08 -222.07865 0 1564400 -222.07865 -222.07865 1.861218e-09 6.1883254e-09 -2.5255868e-09 1.9209153e-09 -222.07865 0 1564453 -222.07865 -222.07865 -3.568701e-09 -7.0552805e-09 -2.1355605e-09 -1.5152619e-09 -222.07865 0 Loop time of 9.42215 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.073672427 -222.078654186 -222.078654186 Force two-norm initial, final = 0.987976 1.79146e-11 Force max component initial, final = 0.945547 1.55775e-11 Final line search alpha, max atom move = 1 1.55775e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1548 | 8.1548 | 8.1548 | 0.0 | 86.55 Neigh | 0.43338 | 0.43338 | 0.43338 | 0.0 | 4.60 Comm | 0.2105 | 0.2105 | 0.2105 | 0.0 | 2.23 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.0018077 | 0.0018077 | 0.0018077 | 0.0 | 0.02 Other | | 0.6214 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564453 -221.96203 -221.96203 118.12921 -91.984101 -33.948998 480.32074 -221.96203 0 1564500 -221.96778 -221.96778 1.3530213 -3.3627189 22.568558 -15.146776 -221.96778 0 1564600 -221.96807 -221.96807 -2.4900329 -0.20848284 -7.1479166 -0.11369917 -221.96807 0 1564700 -221.96808 -221.96808 0.14047747 0.62632452 -0.072586822 -0.1323053 -221.96808 0 1564800 -221.96808 -221.96808 0.024134702 -0.04571342 0.092241761 0.025875764 -221.96808 0 1564900 -221.96808 -221.96808 -8.0228776e-05 0.0006328117 0.0068743912 -0.0077478892 -221.96808 0 1565000 -221.96808 -221.96808 1.3496542e-06 2.9779689e-05 -9.4298589e-05 6.8567863e-05 -221.96808 0 1565044 -221.96808 -221.96808 2.8014336e-06 3.5606671e-05 1.9729693e-05 -4.6932063e-05 -221.96808 0 Loop time of 6.33464 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.962034687 -221.968082656 -221.968082656 Force two-norm initial, final = 1.11064 1.37493e-07 Force max component initial, final = 1.06033 1.03587e-07 Final line search alpha, max atom move = 1 1.03587e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2622 | 5.2622 | 5.2622 | 0.0 | 83.07 Neigh | 0.53732 | 0.53732 | 0.53732 | 0.0 | 8.48 Comm | 0.15139 | 0.15139 | 0.15139 | 0.0 | 2.39 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.02 Other | | 0.3824 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 140 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 : 1565044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565044 -221.84827 -221.84827 122.93213 -110.50098 -21.03267 500.33005 -221.84827 0 1565100 -221.8544 -221.8544 54.787345 123.67276 56.095608 -15.406337 -221.8544 0 1565200 -221.85464 -221.85464 -3.9791888 -7.7632088 -2.1169758 -2.0573816 -221.85464 0 1565300 -221.85464 -221.85464 0.97307952 -0.30109165 1.8603168 1.3600134 -221.85464 0 1565400 -221.85464 -221.85464 0.59001262 0.44078365 1.3109913 0.018262936 -221.85464 0 1565500 -221.85464 -221.85464 -0.061064431 -0.10454224 -0.050423116 -0.028227934 -221.85464 0 1565600 -221.85464 -221.85464 -0.083070494 -0.029353942 -0.17780887 -0.042048666 -221.85464 0 1565700 -221.85464 -221.85464 -0.0055144921 -0.0095981906 -0.006068408 -0.00087687788 -221.85464 0 1565800 -221.85464 -221.85464 -0.00030019717 -0.011152608 0.014184049 -0.0039320326 -221.85464 0 1565900 -221.85464 -221.85464 -6.3116188e-08 -9.7601833e-08 1.4961801e-07 -2.4136474e-07 -221.85464 0 1566000 -221.85464 -221.85464 -1.5814122e-08 -1.1220946e-07 -2.2871797e-08 8.7638888e-08 -221.85464 0 1566002 -221.85464 -221.85464 -7.1624152e-09 -1.2390839e-08 5.4020506e-09 -1.4498457e-08 -221.85464 0 Loop time of 9.80632 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.848268468 -221.854638541 -221.854638541 Force two-norm initial, final = 1.16121 5.38716e-11 Force max component initial, final = 1.10486 3.20114e-11 Final line search alpha, max atom move = 1 3.20114e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4502 | 8.4502 | 8.4502 | 0.0 | 86.17 Neigh | 0.34607 | 0.34607 | 0.34607 | 0.0 | 3.53 Comm | 0.33009 | 0.33009 | 0.33009 | 0.0 | 3.37 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0018046 | 0.0018046 | 0.0018046 | 0.0 | 0.02 Other | | 0.6779 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 107 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566002 -221.73886 -221.73886 106.54983 -149.24311 -17.058268 485.95088 -221.73886 0 1566100 -221.74469 -221.74469 -23.969372 -42.981778 -3.1185725 -25.807765 -221.74469 0 1566200 -221.74473 -221.74473 0.32727092 0.011016657 -0.018276086 0.9890722 -221.74473 0 1566300 -221.74474 -221.74474 0.067386674 -0.36096999 -0.24053935 0.80366936 -221.74474 0 1566400 -221.74474 -221.74474 0.03686246 -0.015278073 0.174085 -0.048219546 -221.74474 0 1566500 -221.74474 -221.74474 0.0078718879 0.050574063 0.059916917 -0.086875317 -221.74474 0 1566581 -221.74474 -221.74474 -0.0042837166 -0.0011764992 -0.006890003 -0.0047846477 -221.74474 0 Loop time of 6.23503 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.738857393 -221.744738806 -221.744738806 Force two-norm initial, final = 1.15029 2.02856e-05 Force max component initial, final = 1.07348 1.52241e-05 Final line search alpha, max atom move = 1 1.52241e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.08 | 5.08 | 5.08 | 0.0 | 81.47 Neigh | 0.56882 | 0.56882 | 0.56882 | 0.0 | 9.12 Comm | 0.16682 | 0.16682 | 0.16682 | 0.0 | 2.68 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.01747 | 0.01747 | 0.01747 | 0.0 | 0.28 Other | | 0.4018 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1566581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566581 -221.63849 -221.63849 91.051406 -148.52439 -13.473692 435.1523 -221.63849 0 1566600 -221.64289 -221.64289 -3.0902476 -4.2755088 0.97761838 -5.9728525 -221.64289 0 1566700 -221.64352 -221.64352 -3.0058179 4.8286097 -11.76136 -2.084703 -221.64352 0 1566800 -221.64353 -221.64353 -0.070801111 -0.51738537 0.46073063 -0.1557486 -221.64353 0 1566900 -221.64353 -221.64353 0.01049595 0.014268827 0.057251007 -0.040031983 -221.64353 0 1567000 -221.64353 -221.64353 0.00025958339 0.0016617549 0.0024229517 -0.0033059564 -221.64353 0 1567100 -221.64353 -221.64353 4.6858216e-08 1.7306676e-07 -5.0069407e-08 1.75773e-08 -221.64353 0 1567200 -221.64353 -221.64353 2.9170926e-09 -5.6523053e-09 1.9893783e-08 -5.4901993e-09 -221.64353 0 1567300 -221.64353 -221.64353 -3.0389698e-10 3.2870649e-10 -2.5055261e-09 1.2651286e-09 -221.64353 0 1567317 -221.64353 -221.64353 -2.4630552e-10 -1.9985412e-10 -2.5302316e-10 -2.8603928e-10 -221.64353 0 Loop time of 7.71401 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.638487321 -221.643529856 -221.643529856 Force two-norm initial, final = 1.04136 1.72337e-12 Force max component initial, final = 0.961582 6.32001e-13 Final line search alpha, max atom move = 1 6.32001e-13 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5785 | 6.5785 | 6.5785 | 0.0 | 85.28 Neigh | 0.4224 | 0.4224 | 0.4224 | 0.0 | 5.48 Comm | 0.17204 | 0.17204 | 0.17204 | 0.0 | 2.23 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.021861 | 0.021861 | 0.021861 | 0.0 | 0.28 Other | | 0.519 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1567317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567317 -221.55007 -221.55007 85.607707 -124.81328 -6.5267017 388.1631 -221.55007 0 1567400 -221.55386 -221.55386 11.783798 34.093564 -8.2760604 9.5338907 -221.55386 0 1567500 -221.55391 -221.55391 0.20703849 0.18400697 0.24874953 0.18835898 -221.55391 0 1567600 -221.55391 -221.55391 -0.33666402 1.0798212 -0.34688012 -1.7429332 -221.55391 0 1567700 -221.55391 -221.55391 -0.096124374 -0.090240783 -0.068992064 -0.12914027 -221.55391 0 1567800 -221.55391 -221.55391 6.7331434e-05 4.8422403e-06 2.8338047e-05 0.00016881401 -221.55391 0 1567894 -221.55391 -221.55391 3.2422041e-08 -3.5610901e-08 -1.1846928e-07 2.513463e-07 -221.55391 0 Loop time of 6.16086 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.550071836 -221.553913323 -221.553913323 Force two-norm initial, final = 0.923563 1.11653e-09 Force max component initial, final = 0.858021 5.5554e-10 Final line search alpha, max atom move = 1 5.5554e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1766 | 5.1766 | 5.1766 | 0.0 | 84.02 Neigh | 0.38336 | 0.38336 | 0.38336 | 0.0 | 6.22 Comm | 0.2069 | 0.2069 | 0.2069 | 0.0 | 3.36 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.041806 | 0.041806 | 0.041806 | 0.0 | 0.68 Other | | 0.352 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1567894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567894 -221.47538 -221.47538 70.589898 -110.6487 -4.1532595 326.57166 -221.47538 0 1567900 -221.47724 -221.47724 -23.910053 -17.25694 -31.071998 -23.40122 -221.47724 0 1568000 -221.47807 -221.47807 1.2108177 4.3076892 1.5874408 -2.2626769 -221.47807 0 1568100 -221.47809 -221.47809 0.27227481 0.44200058 1.8954647 -1.5206408 -221.47809 0 1568200 -221.47809 -221.47809 0.30336059 1.1455049 0.63775665 -0.87317979 -221.47809 0 1568300 -221.47809 -221.47809 0.23947891 0.39520556 0.049775517 0.27345565 -221.47809 0 1568400 -221.47809 -221.47809 -0.00012795993 0.00064953961 0.00032589194 -0.0013593113 -221.47809 0 1568500 -221.47809 -221.47809 0.0046195342 0.0038465304 0.0057045475 0.0043075247 -221.47809 0 1568600 -221.47809 -221.47809 2.3314194e-05 2.6854257e-05 1.9432654e-05 2.365567e-05 -221.47809 0 1568700 -221.47809 -221.47809 -6.9900507e-10 -1.5832548e-09 1.5570415e-10 -6.6946457e-10 -221.47809 0 1568800 -221.47809 -221.47809 5.6108961e-10 -5.5418855e-09 -4.2939405e-09 1.1519095e-08 -221.47809 0 1568865 -221.47809 -221.47809 6.558083e-10 -1.5523127e-10 1.240894e-09 8.8176218e-10 -221.47809 0 Loop time of 10.03 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.475381809 -221.47809316 -221.47809316 Force two-norm initial, final = 0.78097 4.29321e-12 Force max component initial, final = 0.722073 2.74418e-12 Final line search alpha, max atom move = 1 2.74418e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3023 | 8.3023 | 8.3023 | 0.0 | 82.77 Neigh | 0.67947 | 0.67947 | 0.67947 | 0.0 | 6.77 Comm | 0.2179 | 0.2179 | 0.2179 | 0.0 | 2.17 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0019145 | 0.0019145 | 0.0019145 | 0.0 | 0.02 Other | | 0.8281 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 125 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 : 1568865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568865 -221.41564 -221.41564 60.813492 -91.546404 -2.3448407 276.33172 -221.41564 0 1568900 -221.41736 -221.41736 -9.0292458 5.0371345 -4.9944951 -27.130377 -221.41736 0 1569000 -221.41749 -221.41749 0.56323805 -1.2320936 1.7732482 1.1485596 -221.41749 0 1569100 -221.41749 -221.41749 0.43021118 0.59317907 2.0908892 -1.3934347 -221.41749 0 1569200 -221.4175 -221.4175 -0.99727331 -0.48276591 -1.413762 -1.095292 -221.4175 0 1569300 -221.4175 -221.4175 -0.0838472 -0.30069064 0.013308052 0.035840988 -221.4175 0 1569400 -221.4175 -221.4175 -0.087203424 -0.015592951 -0.15858002 -0.087437305 -221.4175 0 1569500 -221.4175 -221.4175 0.00057839202 -0.0027441243 -0.00054196616 0.0050212665 -221.4175 0 1569600 -221.4175 -221.4175 -0.0040483551 0.0041599677 0.0068040594 -0.023109092 -221.4175 0 1569700 -221.4175 -221.4175 3.5476663e-06 6.8416996e-06 -1.2687558e-06 5.0700551e-06 -221.4175 0 1569800 -221.4175 -221.4175 -8.1885793e-09 -1.7986252e-08 -1.7491679e-09 -4.8303181e-09 -221.4175 0 1569859 -221.4175 -221.4175 1.2482101e-09 -1.7135018e-09 4.7973304e-09 6.6080161e-10 -221.4175 0 Loop time of 10.1393 on 1 procs for 994 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.415643093 -221.417503641 -221.417503641 Force two-norm initial, final = 0.657959 1.23086e-11 Force max component initial, final = 0.611131 1.06115e-11 Final line search alpha, max atom move = 1 1.06115e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8465 | 8.8465 | 8.8465 | 0.0 | 87.25 Neigh | 0.45086 | 0.45086 | 0.45086 | 0.0 | 4.45 Comm | 0.13156 | 0.13156 | 0.13156 | 0.0 | 1.30 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.018243 | 0.018243 | 0.018243 | 0.0 | 0.18 Other | | 0.6918 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569859 -221.37231 -221.37231 35.614864 -84.086054 -7.5499247 198.48057 -221.37231 0 1569900 -221.37321 -221.37321 -0.83919099 3.4253249 12.267791 -18.210689 -221.37321 0 1570000 -221.37326 -221.37326 -0.54857159 0.57092768 -0.33275693 -1.8838855 -221.37326 0 1570100 -221.37326 -221.37326 0.45239061 0.067511878 1.1033929 0.18626703 -221.37326 0 1570200 -221.37326 -221.37326 0.25744085 1.4015241 -0.79828353 0.16908193 -221.37326 0 1570300 -221.37326 -221.37326 0.064162445 0.044983066 0.12808348 0.01942079 -221.37326 0 1570400 -221.37326 -221.37326 0.042427207 0.050517809 0.039829314 0.036934499 -221.37326 0 1570500 -221.37326 -221.37326 0.035543927 0.037011981 0.011235663 0.058384137 -221.37326 0 1570600 -221.37326 -221.37326 0.00042219734 0.022606585 -0.014289333 -0.0070506599 -221.37326 0 1570683 -221.37326 -221.37326 -3.1516248e-05 0.00019324983 -0.000233493 -5.4305568e-05 -221.37326 0 Loop time of 8.42116 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.37231437 -221.373261074 -221.373261074 Force two-norm initial, final = 0.486837 1.87601e-06 Force max component initial, final = 0.439053 5.16552e-07 Final line search alpha, max atom move = 1 5.16552e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6334 | 7.6334 | 7.6334 | 0.0 | 90.65 Neigh | 0.17402 | 0.17402 | 0.17402 | 0.0 | 2.07 Comm | 0.14821 | 0.14821 | 0.14821 | 0.0 | 1.76 Output | 0.020569 | 0.020569 | 0.020569 | 0.0 | 0.24 Modify | 0.001682 | 0.001682 | 0.001682 | 0.0 | 0.02 Other | | 0.4432 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570683 -221.34518 -221.34518 30.898134 -36.806711 1.6727139 127.8284 -221.34518 0 1570700 -221.34551 -221.34551 -3.8193995 -4.0325734 -5.060403 -2.3652221 -221.34551 0 1570800 -221.34558 -221.34558 -1.3669859 -2.0403005 -0.23741803 -1.8232392 -221.34558 0 1570900 -221.34558 -221.34558 -0.019002379 -0.10141167 0.095058003 -0.050653476 -221.34558 0 1570983 -221.34558 -221.34558 0.0040118853 0.0083038648 -0.01000117 0.013732961 -221.34558 0 Loop time of 3.13001 on 1 procs for 300 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.345181123 -221.345576614 -221.345576614 Force two-norm initial, final = 0.300811 4.92203e-05 Force max component initial, final = 0.282802 3.03817e-05 Final line search alpha, max atom move = 1 3.03817e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8113 | 2.8113 | 2.8113 | 0.0 | 89.82 Neigh | 0.1004 | 0.1004 | 0.1004 | 0.0 | 3.21 Comm | 0.070341 | 0.070341 | 0.070341 | 0.0 | 2.25 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.02 Other | | 0.1473 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1570983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570983 -221.33502 -221.33502 25.415864 1.4101421 3.991453 70.845996 -221.33502 0 1571000 -221.3351 -221.3351 -1.2216805 -0.42741975 5.1251677 -8.3627895 -221.3351 0 1571100 -221.33512 -221.33512 -0.23295662 -0.84089272 0.10117529 0.040847568 -221.33512 0 1571200 -221.33512 -221.33512 -0.041107378 -0.054026306 -0.025158394 -0.044137432 -221.33512 0 1571300 -221.33512 -221.33512 -0.020064785 0.0092438952 -0.052068378 -0.017369873 -221.33512 0 1571400 -221.33512 -221.33512 0.00094708656 0.0033853291 0.0016879806 -0.00223205 -221.33512 0 1571500 -221.33512 -221.33512 0.001671438 0.0027068476 0.0023032633 4.2032273e-06 -221.33512 0 1571600 -221.33512 -221.33512 4.2497211e-06 3.6417933e-06 5.2496529e-06 3.8577171e-06 -221.33512 0 1571700 -221.33512 -221.33512 -5.6493549e-07 -5.9062823e-07 -6.2817438e-07 -4.7600385e-07 -221.33512 0 1571800 -221.33512 -221.33512 -5.3807228e-09 -4.4306395e-09 -1.3320506e-08 1.6089767e-09 -221.33512 0 1571845 -221.33512 -221.33512 3.9373221e-10 1.8655254e-10 1.159866e-09 -1.6522188e-10 -221.33512 0 Loop time of 8.59516 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.335023647 -221.335116473 -221.335116473 Force two-norm initial, final = 0.159397 5.33585e-12 Force max component initial, final = 0.156753 2.56648e-12 Final line search alpha, max atom move = 1 2.56648e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6103 | 7.6103 | 7.6103 | 0.0 | 88.54 Neigh | 0.053519 | 0.053519 | 0.053519 | 0.0 | 0.62 Comm | 0.18845 | 0.18845 | 0.18845 | 0.0 | 2.19 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.022027 | 0.022027 | 0.022027 | 0.0 | 0.26 Other | | 0.7206 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 1571845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571845 -221.34173 -221.34173 6.4902812 24.332988 3.1801551 -8.0422997 -221.34173 0 1571900 -221.34177 -221.34177 0.29987617 0.25885179 0.30835446 0.33242228 -221.34177 0 1572000 -221.34177 -221.34177 -0.042466609 0.27017877 -0.29378735 -0.10379125 -221.34177 0 1572100 -221.34177 -221.34177 -0.19263276 -0.22047196 -0.19743043 -0.15999588 -221.34177 0 1572200 -221.34177 -221.34177 0.00020362578 0.004495206 0.00010206941 -0.0039863981 -221.34177 0 1572300 -221.34177 -221.34177 -0.00046213547 -6.4304751e-05 -0.00085286169 -0.00046923998 -221.34177 0 1572347 -221.34177 -221.34177 -8.1776977e-05 0.00012019859 -0.00029370726 -7.1822265e-05 -221.34177 0 Loop time of 5.05297 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 = -221.341733247 -221.341774038 -221.341774038 Force two-norm initial, final = 0.0600402 7.27789e-07 Force max component initial, final = 0.0538428 6.49913e-07 Final line search alpha, max atom move = 1 6.49913e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3118 | 4.3118 | 4.3118 | 0.0 | 85.33 Neigh | 0.13764 | 0.13764 | 0.13764 | 0.0 | 2.72 Comm | 0.15875 | 0.15875 | 0.15875 | 0.0 | 3.14 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.02 Other | | 0.4437 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 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 : 1572347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572347 -221.36474 -221.36474 -25.17952 40.422661 -9.2622315 -106.69899 -221.36474 0 1572400 -221.36502 -221.36502 1.4919434 0.43723992 0.94851551 3.0900748 -221.36502 0 1572500 -221.36503 -221.36503 -0.01506867 -0.45633934 0.39476043 0.016372903 -221.36503 0 1572600 -221.36503 -221.36503 -0.26215289 -0.20984021 0.18779339 -0.76441186 -221.36503 0 1572700 -221.36503 -221.36503 0.0048859344 -0.51446519 0.3799505 0.14917249 -221.36503 0 1572800 -221.36503 -221.36503 -0.0004433791 -0.00056699368 -0.0008607065 9.7562893e-05 -221.36503 0 1572900 -221.36503 -221.36503 3.670131e-05 0.00036766475 8.942747e-05 -0.0003469883 -221.36503 0 1573000 -221.36503 -221.36503 5.7014197e-06 1.1305353e-05 -5.9665479e-06 1.1765454e-05 -221.36503 0 1573100 -221.36503 -221.36503 4.9637823e-08 1.3863261e-07 -2.0667772e-08 3.0948637e-08 -221.36503 0 1573200 -221.36503 -221.36503 6.4097856e-09 -1.0291346e-08 7.2567089e-09 2.2263994e-08 -221.36503 0 1573270 -221.36503 -221.36503 6.6387992e-10 -2.1641863e-10 2.8466077e-10 1.9233976e-09 -221.36503 0 Loop time of 9.29765 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.364740299 -221.365034066 -221.365034066 Force two-norm initial, final = 0.258721 9.16736e-12 Force max component initial, final = 0.236101 4.25611e-12 Final line search alpha, max atom move = 1 4.25611e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1175 | 8.1175 | 8.1175 | 0.0 | 87.31 Neigh | 0.2043 | 0.2043 | 0.2043 | 0.0 | 2.20 Comm | 0.33999 | 0.33999 | 0.33999 | 0.0 | 3.66 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 0.02 Other | | 0.6338 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 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 : 1573270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573270 -221.40509 -221.40509 -23.532619 81.753228 4.196339 -156.54742 -221.40509 0 1573300 -221.40584 -221.40584 -1.2325411 -20.900712 21.607366 -4.4042775 -221.40584 0 1573400 -221.40592 -221.40592 0.14037015 1.4526789 0.11252544 -1.1440939 -221.40592 0 1573500 -221.40592 -221.40592 -0.58731944 -0.57982434 -0.64851135 -0.53362264 -221.40592 0 1573600 -221.40593 -221.40593 -0.23707563 -0.65726568 0.22485429 -0.27881549 -221.40593 0 1573700 -221.40593 -221.40593 -0.35324717 -0.31067819 -0.58088019 -0.16818313 -221.40593 0 1573800 -221.40593 -221.40593 0.039091374 0.077065374 0.054801003 -0.014592256 -221.40593 0 1573900 -221.40593 -221.40593 -0.002830994 -0.009156115 -0.0067040193 0.0073671522 -221.40593 0 1574000 -221.40593 -221.40593 -0.0026024978 -0.0032833173 -0.0018004673 -0.0027237088 -221.40593 0 1574028 -221.40593 -221.40593 -2.4146876e-05 -0.0014487515 0.0015835175 -0.00020720669 -221.40593 0 Loop time of 7.71364 on 1 procs for 758 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.40508581 -221.405925416 -221.405925416 Force two-norm initial, final = 0.399821 4.84683e-06 Force max component initial, final = 0.346374 3.50321e-06 Final line search alpha, max atom move = 1 3.50321e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6429 | 6.6429 | 6.6429 | 0.0 | 86.12 Neigh | 0.30474 | 0.30474 | 0.30474 | 0.0 | 3.95 Comm | 0.22369 | 0.22369 | 0.22369 | 0.0 | 2.90 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.0014193 | 0.0014193 | 0.0014193 | 0.0 | 0.02 Other | | 0.5406 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 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 : 1574028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574028 -221.46303 -221.46303 -42.300199 99.364209 2.9358842 -229.20069 -221.46303 0 1574100 -221.46446 -221.46446 0.46496587 0.69671734 1.2018555 -0.50367525 -221.46446 0 1574200 -221.4645 -221.4645 -0.0048408549 0.029802667 -0.080468126 0.036142894 -221.4645 0 1574300 -221.4645 -221.4645 -0.028906721 0.069402395 -0.086333721 -0.069788836 -221.4645 0 1574400 -221.4645 -221.4645 -0.0002862235 0.0003788966 0.0020841471 -0.0033217142 -221.4645 0 1574500 -221.4645 -221.4645 -2.7243655e-05 -2.2652252e-05 -3.7989798e-05 -2.1088914e-05 -221.4645 0 1574600 -221.4645 -221.4645 1.837869e-08 4.155917e-09 2.3793096e-08 2.7187057e-08 -221.4645 0 1574625 -221.4645 -221.4645 -9.4191318e-08 1.9334293e-07 7.4575543e-09 -4.8337444e-07 -221.4645 0 Loop time of 6.18887 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 = -221.463025099 -221.464496397 -221.464496397 Force two-norm initial, final = 0.565295 1.15661e-09 Force max component initial, final = 0.507039 1.0694e-09 Final line search alpha, max atom move = 1 1.0694e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4266 | 5.4266 | 5.4266 | 0.0 | 87.68 Neigh | 0.31883 | 0.31883 | 0.31883 | 0.0 | 5.15 Comm | 0.087461 | 0.087461 | 0.087461 | 0.0 | 1.41 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.02 Other | | 0.3546 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15565 Ave neighs/atom = 134.181 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 : 1574625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574625 -221.5354 -221.5354 -77.421355 86.075259 -1.7711544 -316.56817 -221.5354 0 1574700 -221.53792 -221.53792 2.835897 3.4277441 0.92883523 4.1511117 -221.53792 0 1574800 -221.53798 -221.53798 0.035936172 0.34123493 -1.006043 0.77261659 -221.53798 0 1574900 -221.53798 -221.53798 0.2405694 0.70386836 0.32515759 -0.30731776 -221.53798 0 1575000 -221.53798 -221.53798 0.0093704677 -0.016070874 -0.042453061 0.086635338 -221.53798 0 1575100 -221.53798 -221.53798 0.0099510982 -0.0049568153 0.015119017 0.019691093 -221.53798 0 1575200 -221.53798 -221.53798 2.4082561e-05 -0.00013546564 0.00018053919 2.7174129e-05 -221.53798 0 1575300 -221.53798 -221.53798 2.5202757e-05 3.0189898e-05 3.4658442e-05 1.0759932e-05 -221.53798 0 1575371 -221.53798 -221.53798 -7.144684e-08 -2.9264587e-06 -3.0832745e-06 5.7953927e-06 -221.53798 0 Loop time of 7.69836 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 = -221.535400481 -221.537981335 -221.537981335 Force two-norm initial, final = 0.741758 1.67029e-08 Force max component initial, final = 0.700201 1.28192e-08 Final line search alpha, max atom move = 1 1.28192e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4761 | 6.4761 | 6.4761 | 0.0 | 84.12 Neigh | 0.34227 | 0.34227 | 0.34227 | 0.0 | 4.45 Comm | 0.24953 | 0.24953 | 0.24953 | 0.0 | 3.24 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.02 Other | | 0.6288 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575371 -221.62142 -221.62142 -90.194479 99.567295 0.53811542 -370.68885 -221.62142 0 1575400 -221.62464 -221.62464 -7.0329746 9.206156 -22.965483 -7.3395964 -221.62464 0 1575500 -221.62504 -221.62504 1.0647267 2.1999416 1.938278 -0.94403958 -221.62504 0 1575600 -221.62504 -221.62504 0.57663354 1.7323818 0.018622951 -0.021104159 -221.62504 0 1575700 -221.62504 -221.62504 0.38857005 0.039461012 0.97579323 0.15045592 -221.62504 0 1575800 -221.62504 -221.62504 0.53781402 0.63554061 0.51057497 0.46732647 -221.62504 0 1575900 -221.62504 -221.62504 0.062086544 0.046317312 0.0040822894 0.13586003 -221.62504 0 1576000 -221.62504 -221.62504 0.0045635762 -0.004604406 0.0059007071 0.012394428 -221.62504 0 1576034 -221.62504 -221.62504 0.026401626 0.026392487 0.025103595 0.027708797 -221.62504 0 Loop time of 6.69836 on 1 procs for 663 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.621417585 -221.62504226 -221.62504226 Force two-norm initial, final = 0.868033 0.000101641 Force max component initial, final = 0.819694 6.12763e-05 Final line search alpha, max atom move = 1 6.12763e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0071 | 6.0071 | 6.0071 | 0.0 | 89.68 Neigh | 0.1745 | 0.1745 | 0.1745 | 0.0 | 2.61 Comm | 0.12132 | 0.12132 | 0.12132 | 0.0 | 1.81 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.017669 | 0.017669 | 0.017669 | 0.0 | 0.26 Other | | 0.3775 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1576034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576034 -221.71906 -221.71906 -100.48587 108.20052 4.3603839 -414.01851 -221.71906 0 1576100 -221.72362 -221.72362 -12.411572 0.83729608 -31.685389 -6.3866234 -221.72362 0 1576200 -221.7237 -221.7237 -0.86031873 -0.71431567 -1.5145796 -0.35206089 -221.7237 0 1576300 -221.7237 -221.7237 -0.23304873 -0.14584296 -0.39140438 -0.16189884 -221.7237 0 1576400 -221.7237 -221.7237 0.1032299 0.16636107 -0.084070103 0.22739874 -221.7237 0 1576500 -221.7237 -221.7237 0.017126923 0.024012125 0.14896512 -0.12159648 -221.7237 0 1576600 -221.7237 -221.7237 -0.01317405 -0.0024498866 -0.010238332 -0.02683393 -221.7237 0 1576700 -221.7237 -221.7237 -0.014479019 -0.021274083 -0.017634931 -0.0045280438 -221.7237 0 1576800 -221.7237 -221.7237 -0.0016934488 -0.0023042777 -0.0028940522 0.00011798354 -221.7237 0 1576816 -221.7237 -221.7237 -0.0016910675 0.0096063345 -0.01315531 -0.0015242269 -221.7237 0 Loop time of 8.03827 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 = -221.719062101 -221.723699538 -221.723699538 Force two-norm initial, final = 0.968067 3.6238e-05 Force max component initial, final = 0.915232 2.90737e-05 Final line search alpha, max atom move = 1 2.90737e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0493 | 7.0493 | 7.0493 | 0.0 | 87.70 Neigh | 0.42517 | 0.42517 | 0.42517 | 0.0 | 5.29 Comm | 0.13205 | 0.13205 | 0.13205 | 0.0 | 1.64 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.01778 | 0.01778 | 0.01778 | 0.0 | 0.22 Other | | 0.4137 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1576816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576816 -221.82613 -221.82613 -94.625298 138.58706 15.163039 -437.62599 -221.82613 0 1576900 -221.83141 -221.83141 -1.7321124 -7.3089168 3.0531449 -0.9405654 -221.83141 0 1577000 -221.83146 -221.83146 0.57636561 -0.13004028 0.892252 0.96688509 -221.83146 0 1577100 -221.83146 -221.83146 -0.057157938 -0.37198642 0.12980195 0.070710655 -221.83146 0 1577200 -221.83147 -221.83147 -0.040097281 -0.15910304 -0.20479753 0.24360872 -221.83147 0 1577300 -221.83147 -221.83147 -0.0083836187 0.015877129 -0.04907349 0.0080455058 -221.83147 0 1577400 -221.83147 -221.83147 -0.0057156695 -0.017263553 0.0058318395 -0.005715295 -221.83147 0 1577430 -221.83147 -221.83147 -0.0010837264 0.0052388467 -0.0056251632 -0.0028648627 -221.83147 0 Loop time of 6.43049 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.826130514 -221.831465231 -221.831465231 Force two-norm initial, final = 1.03849 2.59199e-05 Force max component initial, final = 0.967099 1.2428e-05 Final line search alpha, max atom move = 1 1.2428e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3848 | 5.3848 | 5.3848 | 0.0 | 83.74 Neigh | 0.50109 | 0.50109 | 0.50109 | 0.0 | 7.79 Comm | 0.14666 | 0.14666 | 0.14666 | 0.0 | 2.28 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.02 Other | | 0.3965 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 111 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577430 -221.93797 -221.93797 -111.34921 102.24959 17.57694 -453.87415 -221.93797 0 1577500 -221.94367 -221.94367 8.2564847 1.4008315 3.9169129 19.45171 -221.94367 0 1577600 -221.94384 -221.94384 -0.97642085 -1.0981543 -1.0603348 -0.77077341 -221.94384 0 1577700 -221.94385 -221.94385 0.072826766 -0.58418979 1.4437047 -0.6410346 -221.94385 0 1577800 -221.94385 -221.94385 -0.028364859 -0.02903572 -0.034722346 -0.02133651 -221.94385 0 1577900 -221.94385 -221.94385 -0.00083490615 0.00017500056 -0.0020987774 -0.00058094165 -221.94385 0 1578000 -221.94385 -221.94385 -4.9046314e-07 1.0819792e-06 -4.5379816e-06 1.984613e-06 -221.94385 0 1578100 -221.94385 -221.94385 -1.1035939e-06 -2.4487571e-06 -1.3700038e-06 5.079792e-07 -221.94385 0 1578120 -221.94385 -221.94385 -1.0248142e-07 -4.8942231e-08 -5.5109514e-08 -2.033925e-07 -221.94385 0 Loop time of 7.35717 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 = -221.937967293 -221.943850515 -221.943850515 Force two-norm initial, final = 1.0541 7.66147e-10 Force max component initial, final = 1.00269 4.49397e-10 Final line search alpha, max atom move = 1 4.49397e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0258 | 6.0258 | 6.0258 | 0.0 | 81.90 Neigh | 0.51085 | 0.51085 | 0.51085 | 0.0 | 6.94 Comm | 0.21673 | 0.21673 | 0.21673 | 0.0 | 2.95 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0013828 | 0.0013828 | 0.0013828 | 0.0 | 0.02 Other | | 0.6022 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1578120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578120 -222.0488 -222.0488 -108.25515 88.07066 28.70779 -441.54391 -222.0488 0 1578200 -222.05439 -222.05439 5.4598553 11.837189 -5.8394433 10.38182 -222.05439 0 1578300 -222.05451 -222.05451 0.082313822 -0.13876887 0.20205109 0.18365925 -222.05451 0 1578400 -222.05451 -222.05451 -0.26946682 -1.11001 0.26663399 0.034975593 -222.05451 0 1578500 -222.05452 -222.05452 -0.45146867 -0.61949117 -0.54407734 -0.19083749 -222.05452 0 1578600 -222.05452 -222.05452 -0.00078905475 -0.0017584488 0.00043291638 -0.0010416318 -222.05452 0 1578700 -222.05452 -222.05452 -0.00014970519 -0.0015054225 -0.00043523729 0.0014915442 -222.05452 0 1578715 -222.05452 -222.05452 0.00066604587 0.00077929284 0.0016028983 -0.00038405349 -222.05452 0 Loop time of 6.29755 on 1 procs for 595 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.048797796 -222.054515331 -222.054515331 Force two-norm initial, final = 1.02197 4.03441e-06 Force max component initial, final = 0.975112 3.53885e-06 Final line search alpha, max atom move = 1 3.53885e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3562 | 5.3562 | 5.3562 | 0.0 | 85.05 Neigh | 0.38249 | 0.38249 | 0.38249 | 0.0 | 6.07 Comm | 0.077157 | 0.077157 | 0.077157 | 0.0 | 1.23 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.017461 | 0.017461 | 0.017461 | 0.0 | 0.28 Other | | 0.4641 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 116 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578715 -222.15136 -222.15136 -98.546309 64.125825 42.893484 -402.65824 -222.15136 0 1578800 -222.15616 -222.15616 -2.0034208 -7.3192241 5.6437086 -4.334747 -222.15616 0 1578900 -222.15631 -222.15631 -0.84397443 0.55612966 1.1790704 -4.2671234 -222.15631 0 1579000 -222.15632 -222.15632 -1.1885224 -0.71596344 -2.0148537 -0.83475007 -222.15632 0 1579100 -222.15632 -222.15632 1.4218164 1.4531657 1.6158075 1.1964759 -222.15632 0 1579200 -222.15633 -222.15633 0.15305237 0.063288238 0.031443963 0.3644249 -222.15633 0 1579300 -222.15633 -222.15633 -0.062904732 -0.048586233 -0.10773115 -0.032396812 -222.15633 0 1579400 -222.15633 -222.15633 -0.038098717 0.018826158 -0.066731022 -0.066391288 -222.15633 0 1579500 -222.15633 -222.15633 -0.027430637 -0.01768636 -0.010581773 -0.054023779 -222.15633 0 1579600 -222.15633 -222.15633 -0.017909408 -0.031931009 -0.011257321 -0.010539895 -222.15633 0 1579700 -222.15633 -222.15633 -0.0019494084 -0.0059454377 -0.0026789714 0.002776184 -222.15633 0 1579800 -222.15633 -222.15633 1.5315788e-05 1.2828956e-05 -5.6306867e-05 8.9425275e-05 -222.15633 0 1579900 -222.15633 -222.15633 4.7717023e-07 1.7056869e-06 9.5674471e-07 -1.230921e-06 -222.15633 0 1580000 -222.15633 -222.15633 3.0275941e-08 1.3165941e-07 -1.3087206e-07 9.0040467e-08 -222.15633 0 1580100 -222.15633 -222.15633 5.8617847e-09 5.5313685e-09 2.0516324e-08 -8.4623379e-09 -222.15633 0 1580129 -222.15633 -222.15633 2.9047157e-09 9.7451598e-09 -7.5160445e-09 6.4850319e-09 -222.15633 0 Loop time of 14.4904 on 1 procs for 1414 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.15135628 -222.156325282 -222.156325282 Force two-norm initial, final = 0.929258 3.16492e-11 Force max component initial, final = 0.888947 2.15024e-11 Final line search alpha, max atom move = 1 2.15024e-11 Iterations, force evaluations = 1414 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.248 | 12.248 | 12.248 | 0.0 | 84.53 Neigh | 0.65715 | 0.65715 | 0.65715 | 0.0 | 4.54 Comm | 0.48059 | 0.48059 | 0.48059 | 0.0 | 3.32 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.0027421 | 0.0027421 | 0.0027421 | 0.0 | 0.02 Other | | 1.101 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 156 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 : 1580129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580129 -222.23876 -222.23876 -82.884095 10.46614 79.524731 -338.64315 -222.23876 0 1580200 -222.24238 -222.24238 -2.1495771 -1.3887683 -0.98936721 -4.0705958 -222.24238 0 1580300 -222.24245 -222.24245 0.18566832 0.14921761 -0.20088337 0.60867071 -222.24245 0 1580400 -222.24245 -222.24245 -0.20220459 -0.63787817 -0.43523901 0.46650341 -222.24245 0 1580500 -222.24245 -222.24245 -0.033191241 -0.036089139 -0.030597291 -0.032887292 -222.24245 0 1580600 -222.24245 -222.24245 0.0027391489 -0.016155936 0.033573794 -0.0092004115 -222.24245 0 1580700 -222.24245 -222.24245 0.00021098064 -0.00012653246 0.00038996482 0.00036950957 -222.24245 0 1580800 -222.24245 -222.24245 4.4963124e-07 4.6206292e-06 -2.261585e-06 -1.0101505e-06 -222.24245 0 1580900 -222.24245 -222.24245 4.4994935e-08 8.7660567e-07 -2.8482916e-06 2.1066708e-06 -222.24245 0 1580978 -222.24245 -222.24245 -2.3709321e-10 -8.8263495e-09 -3.7733511e-10 8.492405e-09 -222.24245 0 Loop time of 8.82446 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.238755701 -222.242452053 -222.242452053 Force two-norm initial, final = 0.788666 2.80728e-11 Force max component initial, final = 0.747358 1.9472e-11 Final line search alpha, max atom move = 1 1.9472e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3118 | 7.3118 | 7.3118 | 0.0 | 82.86 Neigh | 0.56182 | 0.56182 | 0.56182 | 0.0 | 6.37 Comm | 0.23319 | 0.23319 | 0.23319 | 0.0 | 2.64 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.02 Other | | 0.7157 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1580978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580978 -222.30408 -222.30408 -68.519461 -49.82295 111.53345 -267.26888 -222.30408 0 1581000 -222.30585 -222.30585 16.27839 37.535872 -2.3524472 13.651744 -222.30585 0 1581100 -222.30619 -222.30619 6.8926255 2.3427037 -0.66731244 19.002485 -222.30619 0 1581200 -222.30622 -222.30622 1.0152161 0.19272075 -0.4121884 3.265116 -222.30622 0 1581300 -222.30622 -222.30622 -0.67491404 -0.96687209 -0.51613273 -0.54173728 -222.30622 0 1581400 -222.30622 -222.30622 0.10800372 0.46327228 -0.088210262 -0.051050852 -222.30622 0 1581500 -222.30622 -222.30622 0.042284777 0.20042126 0.11020072 -0.18376764 -222.30622 0 1581600 -222.30622 -222.30622 0.0052242273 0.031957641 0.024549537 -0.040834497 -222.30622 0 1581700 -222.30622 -222.30622 0.043515283 -0.0063675144 0.024283023 0.11263034 -222.30622 0 1581800 -222.30622 -222.30622 0.00017639511 -7.958394e-05 0.00047270512 0.00013606416 -222.30622 0 1581801 -222.30622 -222.30622 -3.759905e-07 -5.3479479e-05 -3.4062604e-05 8.6414111e-05 -222.30622 0 Loop time of 8.61125 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.304080307 -222.3062216 -222.3062216 Force two-norm initial, final = 0.662381 2.44729e-07 Force max component initial, final = 0.589685 1.9068e-07 Final line search alpha, max atom move = 1 1.9068e-07 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.365 | 7.365 | 7.365 | 0.0 | 85.53 Neigh | 0.46163 | 0.46163 | 0.46163 | 0.0 | 5.36 Comm | 0.15565 | 0.15565 | 0.15565 | 0.0 | 1.81 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.021999 | 0.021999 | 0.021999 | 0.0 | 0.26 Other | | 0.6067 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581801 -222.34266 -222.34266 -36.83588 -64.068589 110.87829 -157.31734 -222.34266 0 1581900 -222.34335 -222.34335 1.6035807 7.9157461 3.5605992 -6.6656033 -222.34335 0 1582000 -222.34336 -222.34336 -1.0449365 -5.7070674 -1.1744957 3.7467537 -222.34336 0 1582100 -222.34337 -222.34337 -0.01605198 -0.16471068 -0.019684302 0.13623904 -222.34337 0 1582200 -222.34337 -222.34337 0.27576241 0.16685717 0.24721515 0.41321492 -222.34337 0 1582300 -222.34337 -222.34337 0.00099986489 0.0071704271 0.015283738 -0.019454571 -222.34337 0 1582324 -222.34337 -222.34337 0.00042260998 0.00020981214 0.00048682756 0.00057119024 -222.34337 0 Loop time of 5.93483 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 = -222.342664897 -222.343370358 -222.343370358 Force two-norm initial, final = 0.454079 3.87649e-06 Force max component initial, final = 0.347027 1.2601e-06 Final line search alpha, max atom move = 1 1.2601e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.644 | 4.644 | 4.644 | 0.0 | 78.25 Neigh | 0.70604 | 0.70604 | 0.70604 | 0.0 | 11.90 Comm | 0.18923 | 0.18923 | 0.18923 | 0.0 | 3.19 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.00 Modify | 0.021388 | 0.021388 | 0.021388 | 0.0 | 0.36 Other | | 0.374 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 212 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 : 1582324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582324 -222.35143 -222.35143 -36.381896 -160.64927 105.67063 -54.167048 -222.35143 0 1582400 -222.35162 -222.35162 -0.23565674 -0.84030803 0.10848998 0.024847825 -222.35162 0 1582500 -222.35162 -222.35162 -0.26259167 0.66542593 -0.126009 -1.3271919 -222.35162 0 1582600 -222.35162 -222.35162 0.14134114 -0.22678575 0.22136454 0.42944464 -222.35162 0 1582700 -222.35162 -222.35162 -0.31002403 -0.042548934 -0.2306438 -0.65687934 -222.35162 0 1582800 -222.35162 -222.35162 -0.06360487 0.15703861 0.13908277 -0.48693599 -222.35162 0 1582900 -222.35162 -222.35162 -0.034144241 -0.12617706 -0.060286655 0.084030997 -222.35162 0 1583000 -222.35162 -222.35162 0.075591351 0.079956938 0.095572487 0.051244627 -222.35162 0 1583100 -222.35162 -222.35162 -0.0020937764 0.0029758637 -0.0018755765 -0.0073816164 -222.35162 0 1583152 -222.35162 -222.35162 -0.0029491328 -0.0012659 -0.0072042587 -0.00037723957 -222.35162 0 Loop time of 8.28717 on 1 procs for 828 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.351434629 -222.351620294 -222.351620294 Force two-norm initial, final = 0.441582 1.75963e-05 Force max component initial, final = 0.354343 1.58856e-05 Final line search alpha, max atom move = 1 1.58856e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4976 | 7.4976 | 7.4976 | 0.0 | 90.47 Neigh | 0.12411 | 0.12411 | 0.12411 | 0.0 | 1.50 Comm | 0.10223 | 0.10223 | 0.10223 | 0.0 | 1.23 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.021968 | 0.021968 | 0.021968 | 0.0 | 0.27 Other | | 0.541 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 42 Dangerous builds = 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 : 1583152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583152 -222.33283 -222.33283 24.575572 -150.41289 129.57959 94.560018 -222.33283 0 1583200 -222.33316 -222.33316 5.8228118 8.9036841 6.0494324 2.5153188 -222.33316 0 1583300 -222.33318 -222.33318 0.94198906 1.0915543 0.49620551 1.2382074 -222.33318 0 1583400 -222.33318 -222.33318 0.095563482 -0.88462417 0.22753701 0.9437776 -222.33318 0 1583500 -222.33318 -222.33318 -0.11466778 -0.17848954 0.7986011 -0.96411491 -222.33318 0 1583600 -222.33318 -222.33318 0.006575549 0.011202864 0.00086316098 0.0076606223 -222.33318 0 1583700 -222.33318 -222.33318 0.0020448865 0.032865711 -0.0070675877 -0.019663464 -222.33318 0 1583800 -222.33318 -222.33318 0.0032524283 0.0046850398 0.0017488336 0.0033234115 -222.33318 0 1583900 -222.33318 -222.33318 5.6341147e-08 3.133255e-05 7.5622755e-05 -0.00010678628 -222.33318 0 1583928 -222.33318 -222.33318 -6.4735668e-08 1.4367937e-06 1.1354304e-06 -2.7664312e-06 -222.33318 0 Loop time of 8.05186 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.332831463 -222.333183066 -222.333183066 Force two-norm initial, final = 0.487157 1.15701e-08 Force max component initial, final = 0.331736 6.10117e-09 Final line search alpha, max atom move = 1 6.10117e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8257 | 6.8257 | 6.8257 | 0.0 | 84.77 Neigh | 0.42644 | 0.42644 | 0.42644 | 0.0 | 5.30 Comm | 0.18537 | 0.18537 | 0.18537 | 0.0 | 2.30 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0015092 | 0.0015092 | 0.0015092 | 0.0 | 0.02 Other | | 0.6126 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1583928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583928 -222.29327 -222.29327 52.544713 -161.13902 137.75759 181.01557 -222.29327 0 1584000 -222.29421 -222.29421 0.3397386 3.5537774 0.9839724 -3.518534 -222.29421 0 1584100 -222.29423 -222.29423 -0.18197132 -0.080994356 -0.36860977 -0.096309837 -222.29423 0 1584200 -222.29423 -222.29423 0.00078062491 -0.0029643134 0.0037988422 0.001507346 -222.29423 0 1584300 -222.29423 -222.29423 -0.0004581192 0.00055426144 -0.00068421453 -0.0012444045 -222.29423 0 1584400 -222.29423 -222.29423 9.3618142e-08 9.4608415e-08 1.1029297e-07 7.5953044e-08 -222.29423 0 1584500 -222.29423 -222.29423 4.055424e-09 7.7886944e-09 -2.9330934e-10 4.670887e-09 -222.29423 0 1584538 -222.29423 -222.29423 -3.4194995e-10 -3.8338984e-10 3.5510635e-11 -6.7797066e-10 -222.29423 0 Loop time of 6.25975 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 = -222.293272602 -222.29422528 -222.29422528 Force two-norm initial, final = 0.621309 2.29752e-12 Force max component initial, final = 0.399261 1.49527e-12 Final line search alpha, max atom move = 1 1.49527e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4766 | 5.4766 | 5.4766 | 0.0 | 87.49 Neigh | 0.24031 | 0.24031 | 0.24031 | 0.0 | 3.84 Comm | 0.21804 | 0.21804 | 0.21804 | 0.0 | 3.48 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.017455 | 0.017455 | 0.017455 | 0.0 | 0.28 Other | | 0.3072 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 64 Dangerous builds = 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 : 1584538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584538 -222.34016 -222.34016 -66.798577 -1.0910661 20.838528 -220.14319 -222.34016 0 1584600 -222.34136 -222.34136 3.0796004 -5.4741833 15.072618 -0.35963364 -222.34136 0 1584700 -222.3414 -222.3414 0.36242925 -1.0953159 0.32841221 1.8541914 -222.3414 0 1584800 -222.3414 -222.3414 0.22812853 0.44425776 -0.02425353 0.26438136 -222.3414 0 1584900 -222.3414 -222.3414 0.013562692 0.0091534205 0.01309785 0.018436804 -222.3414 0 1585000 -222.3414 -222.3414 -6.9704081e-05 8.5040414e-05 -6.5704368e-05 -0.00022844829 -222.3414 0 1585100 -222.3414 -222.3414 -8.1726589e-07 4.1975382e-05 -6.8935723e-05 2.4508543e-05 -222.3414 0 1585145 -222.3414 -222.3414 -7.9026515e-08 2.00353e-07 1.365721e-08 -4.5108975e-07 -222.3414 0 Loop time of 6.44814 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 = -222.340161532 -222.341403779 -222.341403779 Force two-norm initial, final = 0.498201 2.1462e-09 Force max component initial, final = 0.485626 9.95151e-10 Final line search alpha, max atom move = 1 9.95151e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4851 | 5.4851 | 5.4851 | 0.0 | 85.06 Neigh | 0.3768 | 0.3768 | 0.3768 | 0.0 | 5.84 Comm | 0.10634 | 0.10634 | 0.10634 | 0.0 | 1.65 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.02 Other | | 0.4785 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 1585145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585145 -222.29409 -222.29409 60.407277 -167.63116 140.82071 208.03228 -222.29409 0 1585200 -222.29542 -222.29542 0.9640669 -6.1100463 0.62205088 8.3801961 -222.29542 0 1585300 -222.29547 -222.29547 -1.9923864 -1.1750401 -0.43842933 -4.3636897 -222.29547 0 1585400 -222.29548 -222.29548 0.045046548 -0.4481432 1.7763773 -1.1930944 -222.29548 0 1585500 -222.29548 -222.29548 0.30658527 0.39357709 0.19498899 0.33118973 -222.29548 0 1585600 -222.29548 -222.29548 0.04669901 0.048593327 0.057624075 0.033879628 -222.29548 0 1585700 -222.29548 -222.29548 0.00052449861 0.0022592486 0.00025681321 -0.00094256596 -222.29548 0 1585800 -222.29548 -222.29548 0.0034627569 0.0057891622 0.0016857331 0.0029133755 -222.29548 0 1585900 -222.29548 -222.29548 2.3334117e-05 7.7404202e-05 -1.9644194e-05 1.2242342e-05 -222.29548 0 1585991 -222.29548 -222.29548 2.4729111e-08 7.4423758e-09 3.9585626e-08 2.7159332e-08 -222.29548 0 Loop time of 8.79593 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.294093765 -222.295479554 -222.295479554 Force two-norm initial, final = 0.674091 1.09342e-10 Force max component initial, final = 0.458825 8.73023e-11 Final line search alpha, max atom move = 1 8.73023e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5048 | 7.5048 | 7.5048 | 0.0 | 85.32 Neigh | 0.39426 | 0.39426 | 0.39426 | 0.0 | 4.48 Comm | 0.22111 | 0.22111 | 0.22111 | 0.0 | 2.51 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.02 Other | | 0.6738 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585991 -222.24116 -222.24116 81.510614 -165.05991 151.51981 258.07194 -222.24116 0 1586000 -222.24237 -222.24237 -117.01203 -97.052846 -181.4899 -72.493355 -222.24237 0 1586100 -222.24289 -222.24289 -0.79828309 -1.9911019 2.1580077 -2.5617551 -222.24289 0 1586200 -222.2429 -222.2429 0.44882698 0.16341874 0.76480016 0.41826202 -222.2429 0 1586300 -222.2429 -222.2429 -0.014760184 0.24723601 -0.097700798 -0.19381576 -222.2429 0 1586400 -222.2429 -222.2429 -0.0017380886 -0.00095135524 -0.0008036412 -0.0034592695 -222.2429 0 1586500 -222.2429 -222.2429 -0.0083138018 0.023002274 0.0046681901 -0.052611869 -222.2429 0 1586600 -222.2429 -222.2429 -0.0042878543 -0.003501861 -0.0058878119 -0.00347389 -222.2429 0 1586700 -222.2429 -222.2429 5.0580538e-08 5.6296008e-06 7.7442958e-06 -1.3222155e-05 -222.2429 0 1586800 -222.2429 -222.2429 -9.6783307e-10 -6.3960628e-10 -4.887412e-10 -1.7751517e-09 -222.2429 0 1586887 -222.2429 -222.2429 5.7792202e-10 6.0480209e-10 4.7342001e-10 6.5554396e-10 -222.2429 0 Loop time of 9.12721 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.241155958 -222.242897349 -222.242897349 Force two-norm initial, final = 0.76371 4.20396e-12 Force max component initial, final = 0.569293 1.44598e-12 Final line search alpha, max atom move = 1 1.44598e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8795 | 7.8795 | 7.8795 | 0.0 | 86.33 Neigh | 0.38866 | 0.38866 | 0.38866 | 0.0 | 4.26 Comm | 0.18452 | 0.18452 | 0.18452 | 0.0 | 2.02 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.022166 | 0.022166 | 0.022166 | 0.0 | 0.24 Other | | 0.6521 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586887 -222.18838 -222.18838 54.701444 -160.97881 105.96929 219.11385 -222.18838 0 1586900 -222.18955 -222.18955 -82.536451 -44.163053 -116.77985 -86.666448 -222.18955 0 1587000 -222.1898 -222.1898 -1.6599852 -1.9290893 -1.0307784 -2.020088 -222.1898 0 1587100 -222.18981 -222.18981 -0.13674009 -0.34610199 -0.066692655 0.0025743737 -222.18981 0 1587200 -222.18981 -222.18981 -0.053090984 0.45695436 0.071001118 -0.68722843 -222.18981 0 1587300 -222.18981 -222.18981 0.0031229802 -0.0097824721 0.009499086 0.0096523267 -222.18981 0 1587400 -222.18981 -222.18981 0.0010746677 -0.0011685983 0.0023712811 0.0020213203 -222.18981 0 1587500 -222.18981 -222.18981 -1.471492e-06 -0.00031948452 0.00018106326 0.00013400678 -222.18981 0 1587600 -222.18981 -222.18981 -3.682744e-07 -1.5718511e-05 -1.629901e-05 3.0912697e-05 -222.18981 0 1587700 -222.18981 -222.18981 1.1051734e-08 1.1519782e-08 1.0938068e-08 1.0697352e-08 -222.18981 0 1587718 -222.18981 -222.18981 -4.6573187e-09 -4.3541247e-09 -4.625736e-09 -4.9920954e-09 -222.18981 0 Loop time of 8.44204 on 1 procs for 831 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.188383169 -222.189806434 -222.189806434 Force two-norm initial, final = 0.654408 2.34869e-11 Force max component initial, final = 0.483451 1.10134e-11 Final line search alpha, max atom move = 1 1.10134e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2723 | 7.2723 | 7.2723 | 0.0 | 86.14 Neigh | 0.30818 | 0.30818 | 0.30818 | 0.0 | 3.65 Comm | 0.16863 | 0.16863 | 0.16863 | 0.0 | 2.00 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0016177 | 0.0016177 | 0.0016177 | 0.0 | 0.02 Other | | 0.6911 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 1587718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587718 -222.13971 -222.13971 50.893833 -136.91478 88.132731 201.46355 -222.13971 0 1587800 -222.14087 -222.14087 2.323394 3.8133538 4.2841135 -1.1272853 -222.14087 0 1587900 -222.14089 -222.14089 0.030279966 -0.40515019 0.51810293 -0.022112846 -222.14089 0 1588000 -222.14089 -222.14089 -0.022061505 -0.15995409 0.17154515 -0.077775577 -222.14089 0 1588100 -222.14089 -222.14089 0.011362393 0.047341394 -0.044175103 0.030920887 -222.14089 0 1588200 -222.14089 -222.14089 -0.0017711457 -0.0045325916 -0.0002296222 -0.00055122334 -222.14089 0 1588300 -222.14089 -222.14089 2.557256e-05 0.0001670332 6.4905621e-05 -0.00015522114 -222.14089 0 1588400 -222.14089 -222.14089 8.2223774e-07 -1.3010649e-06 3.6264574e-07 3.4051324e-06 -222.14089 0 1588500 -222.14089 -222.14089 -2.3567096e-08 -1.533016e-08 -1.7687789e-08 -3.768334e-08 -222.14089 0 1588523 -222.14089 -222.14089 4.1376067e-08 9.0937815e-08 4.0863087e-08 -7.6727022e-09 -222.14089 0 Loop time of 8.16477 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.139709473 -222.140887527 -222.140887527 Force two-norm initial, final = 0.581536 2.22338e-10 Force max component initial, final = 0.44457 2.00741e-10 Final line search alpha, max atom move = 1 2.00741e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0347 | 7.0347 | 7.0347 | 0.0 | 86.16 Neigh | 0.16959 | 0.16959 | 0.16959 | 0.0 | 2.08 Comm | 0.14701 | 0.14701 | 0.14701 | 0.0 | 1.80 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.001524 | 0.001524 | 0.001524 | 0.0 | 0.02 Other | | 0.8117 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 1588523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588523 -222.09948 -222.09948 42.563446 -106.9032 68.177341 166.41619 -222.09948 0 1588600 -222.10027 -222.10027 2.0682872 1.3114256 5.0029374 -0.10950128 -222.10027 0 1588700 -222.10028 -222.10028 0.50794916 0.96429833 0.72194701 -0.16239786 -222.10028 0 1588800 -222.10028 -222.10028 -0.5137714 0.21692951 -1.2659671 -0.49227656 -222.10028 0 1588900 -222.10028 -222.10028 0.47493295 0.58181866 -0.75971193 1.6026921 -222.10028 0 1589000 -222.10028 -222.10028 0.0021964437 -0.0017530363 0.0073446593 0.00099770817 -222.10028 0 1589100 -222.10028 -222.10028 0.005559646 0.0080100138 0.002386268 0.006282656 -222.10028 0 1589174 -222.10028 -222.10028 3.1462065e-05 3.121324e-05 3.3389823e-05 2.9783132e-05 -222.10028 0 Loop time of 6.72855 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 = -222.099482174 -222.100277134 -222.100277134 Force two-norm initial, final = 0.470031 1.26482e-07 Force max component initial, final = 0.367281 7.36932e-08 Final line search alpha, max atom move = 1 7.36932e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6951 | 5.6951 | 5.6951 | 0.0 | 84.64 Neigh | 0.25033 | 0.25033 | 0.25033 | 0.0 | 3.72 Comm | 0.1709 | 0.1709 | 0.1709 | 0.0 | 2.54 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0013216 | 0.0013216 | 0.0013216 | 0.0 | 0.02 Other | | 0.6107 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1589174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589174 -222.07091 -222.07091 44.193262 -59.11665 52.574358 139.12208 -222.07091 0 1589200 -222.07133 -222.07133 3.1831838 3.9843604 2.0814936 3.4836974 -222.07133 0 1589300 -222.07139 -222.07139 -0.78976245 -0.94595737 -0.35292932 -1.0704007 -222.07139 0 1589400 -222.07139 -222.07139 0.027522473 0.388149 0.091044269 -0.39662585 -222.07139 0 1589500 -222.07139 -222.07139 0.00089728185 0.00087012378 0.0015800912 0.00024163057 -222.07139 0 1589600 -222.07139 -222.07139 0.00017177495 0.0016714201 0.0021762313 -0.0033323266 -222.07139 0 1589700 -222.07139 -222.07139 1.6164255e-06 2.866382e-06 2.6446842e-06 -6.6178987e-07 -222.07139 0 1589800 -222.07139 -222.07139 5.1138541e-09 1.6545699e-07 1.0012405e-07 -2.5023948e-07 -222.07139 0 1589900 -222.07139 -222.07139 -3.6701102e-09 -2.3263243e-08 -6.4737379e-09 1.872665e-08 -222.07139 0 1589955 -222.07139 -222.07139 -9.5070502e-10 9.4191262e-10 -2.6005331e-09 -1.1934946e-09 -222.07139 0 Loop time of 7.83484 on 1 procs for 781 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.070912478 -222.071389294 -222.071389294 Force two-norm initial, final = 0.359259 7.89201e-12 Force max component initial, final = 0.307078 5.74039e-12 Final line search alpha, max atom move = 1 5.74039e-12 Iterations, force evaluations = 781 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9555 | 6.9555 | 6.9555 | 0.0 | 88.78 Neigh | 0.20887 | 0.20887 | 0.20887 | 0.0 | 2.67 Comm | 0.12963 | 0.12963 | 0.12963 | 0.0 | 1.65 Output | 0.020634 | 0.020634 | 0.020634 | 0.0 | 0.26 Modify | 0.021894 | 0.021894 | 0.021894 | 0.0 | 0.28 Other | | 0.4983 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 46 Dangerous builds = 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 : 1589955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589955 -222.0565 -222.0565 42.911354 -3.2798845 43.93237 88.081576 -222.0565 0 1590000 -222.05668 -222.05668 -3.8232785 -5.9170366 4.8287755 -10.381574 -222.05668 0 1590100 -222.05669 -222.05669 -0.55913784 1.3966044 -1.3537085 -1.7203094 -222.05669 0 1590200 -222.0567 -222.0567 -0.39343997 -0.10446771 -0.96525712 -0.11059509 -222.0567 0 1590300 -222.0567 -222.0567 0.28154391 0.56284556 -0.64158962 0.9233758 -222.0567 0 1590400 -222.0567 -222.0567 -0.2216715 -0.16773 -0.29459596 -0.20268853 -222.0567 0 1590500 -222.0567 -222.0567 -0.00023997722 -0.00034615903 -4.145428e-05 -0.00033231836 -222.0567 0 1590515 -222.0567 -222.0567 0.00016689918 0.00024100675 -3.6781399e-05 0.00029647218 -222.0567 0 Loop time of 5.74149 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.056496253 -222.056696605 -222.056696605 Force two-norm initial, final = 0.221152 3.54282e-06 Force max component initial, final = 0.194441 7.18613e-07 Final line search alpha, max atom move = 1 7.18613e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.953 | 4.953 | 4.953 | 0.0 | 86.27 Neigh | 0.17694 | 0.17694 | 0.17694 | 0.0 | 3.08 Comm | 0.21933 | 0.21933 | 0.21933 | 0.0 | 3.82 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.02 Other | | 0.391 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1590515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590515 -222.05629 -222.05629 0.40684187 -3.3913736 1.61566 2.9962393 -222.05629 0 1590600 -222.0563 -222.0563 -0.26751663 -0.72739488 -0.11766156 0.042506548 -222.0563 0 1590700 -222.0563 -222.0563 -0.2838938 -0.2113349 0.085612269 -0.72595876 -222.0563 0 1590800 -222.0563 -222.0563 -0.17345079 -0.27043397 0.10983307 -0.35975148 -222.0563 0 1590900 -222.0563 -222.0563 0.10370381 0.21323499 0.0057225505 0.092153891 -222.0563 0 1591000 -222.0563 -222.0563 0.081834827 0.067043716 0.01381248 0.16464828 -222.0563 0 1591100 -222.0563 -222.0563 0.056511825 0.017063264 0.090727153 0.061745059 -222.0563 0 1591200 -222.0563 -222.0563 0.060849669 0.070573127 0.055411004 0.056564875 -222.0563 0 1591300 -222.0563 -222.0563 0.00049054773 -0.0085535657 0.00024461099 0.0097805979 -222.0563 0 1591400 -222.0563 -222.0563 2.5473682e-05 -8.6686832e-05 -7.1491772e-06 0.00017025706 -222.0563 0 1591500 -222.0563 -222.0563 -4.5787647e-08 -7.2053015e-07 -3.2568293e-07 9.0885014e-07 -222.0563 0 1591600 -222.0563 -222.0563 6.0243588e-08 8.4369558e-08 1.4387271e-08 8.1973936e-08 -222.0563 0 1591612 -222.0563 -222.0563 5.3536195e-09 1.2907617e-09 1.1867273e-08 2.902824e-09 -222.0563 0 Loop time of 10.7268 on 1 procs for 1097 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.056294147 -222.056301984 -222.056301984 Force two-norm initial, final = 0.0138325 3.1881e-11 Force max component initial, final = 0.00748731 2.62e-11 Final line search alpha, max atom move = 1 2.62e-11 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5698 | 9.5698 | 9.5698 | 0.0 | 89.21 Neigh | 0.0026071 | 0.0026071 | 0.0026071 | 0.0 | 0.02 Comm | 0.19174 | 0.19174 | 0.19174 | 0.0 | 1.79 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.042878 | 0.042878 | 0.042878 | 0.0 | 0.40 Other | | 0.9195 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1591612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591612 -222.06966 -222.06966 -20.622397 21.64908 -26.831039 -56.685233 -222.06966 0 1591700 -222.06975 -222.06975 0.55476813 0.87446754 1.5375131 -0.74767626 -222.06975 0 1591800 -222.06975 -222.06975 0.51880546 0.84418155 0.58925796 0.12297687 -222.06975 0 1591900 -222.06975 -222.06975 -0.48789479 -0.88323567 -0.36420849 -0.2162402 -222.06975 0 1592000 -222.06976 -222.06976 0.2373373 -0.050130315 0.36426565 0.39787656 -222.06976 0 1592100 -222.06976 -222.06976 -0.021124175 0.037622146 -0.080473532 -0.02052114 -222.06976 0 1592200 -222.06976 -222.06976 -6.0602736e-06 -0.00010083085 -8.0834753e-05 0.00016348479 -222.06976 0 1592300 -222.06976 -222.06976 -1.1245537e-06 4.1642494e-06 -1.6907249e-05 9.369338e-06 -222.06976 0 1592400 -222.06976 -222.06976 -8.8193181e-10 3.1323691e-09 4.1032827e-09 -9.8814472e-09 -222.06976 0 1592490 -222.06976 -222.06976 -1.1421658e-08 -6.5892243e-09 -1.755395e-08 -1.01218e-08 -222.06976 0 Loop time of 8.70683 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.069656617 -222.069755535 -222.069755535 Force two-norm initial, final = 0.149607 4.72195e-11 Force max component initial, final = 0.125147 3.87538e-11 Final line search alpha, max atom move = 1 3.87538e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7915 | 7.7915 | 7.7915 | 0.0 | 89.49 Neigh | 0.095888 | 0.095888 | 0.095888 | 0.0 | 1.10 Comm | 0.26253 | 0.26253 | 0.26253 | 0.0 | 3.02 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0018091 | 0.0018091 | 0.0018091 | 0.0 | 0.02 Other | | 0.5549 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1592490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592490 -222.09653 -222.09653 -34.514315 55.294361 -48.574837 -110.26247 -222.09653 0 1592500 -222.09679 -222.09679 -9.8314742 5.4075133 -67.234653 32.332717 -222.09679 0 1592600 -222.09689 -222.09689 -0.064014622 -1.1335054 0.41787274 0.52358878 -222.09689 0 1592700 -222.09689 -222.09689 -0.14736105 -0.094140898 -0.14344084 -0.20450142 -222.09689 0 1592800 -222.09689 -222.09689 -0.12758635 -0.059896102 -0.17330391 -0.14955905 -222.09689 0 1592900 -222.09689 -222.09689 -0.0090397911 0.017898887 0.0028004813 -0.047818742 -222.09689 0 1593000 -222.09689 -222.09689 -0.023187952 -0.018226052 -0.01639188 -0.034945924 -222.09689 0 1593033 -222.09689 -222.09689 0.0069072906 0.0079998901 0.0082043585 0.0045176232 -222.09689 0 Loop time of 5.43081 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.096533882 -222.09688738 -222.09688738 Force two-norm initial, final = 0.298256 2.73639e-05 Force max component initial, final = 0.243419 1.81116e-05 Final line search alpha, max atom move = 1 1.81116e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6249 | 4.6249 | 4.6249 | 0.0 | 85.16 Neigh | 0.2161 | 0.2161 | 0.2161 | 0.0 | 3.98 Comm | 0.15695 | 0.15695 | 0.15695 | 0.0 | 2.89 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.021309 | 0.021309 | 0.021309 | 0.0 | 0.39 Other | | 0.4114 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1593033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593033 -222.13476 -222.13476 -38.798849 98.35331 -61.351127 -153.39873 -222.13476 0 1593100 -222.13545 -222.13545 1.1553574 1.2949036 1.1537664 1.0174023 -222.13545 0 1593200 -222.13546 -222.13546 -0.17917565 -0.19535592 0.46973465 -0.81190566 -222.13546 0 1593300 -222.13546 -222.13546 -0.011301801 0.13121426 -0.016395205 -0.14872446 -222.13546 0 1593400 -222.13546 -222.13546 -0.0037604099 0.06476778 -0.02994219 -0.046106819 -222.13546 0 1593500 -222.13546 -222.13546 -0.00108608 0.011717131 -0.013642054 -0.0013333166 -222.13546 0 1593600 -222.13546 -222.13546 -0.00061780952 0.00091974633 -0.0013289402 -0.0014442346 -222.13546 0 1593651 -222.13546 -222.13546 0.00011191172 9.2420722e-05 -0.00038187738 0.00062519183 -222.13546 0 Loop time of 6.16558 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 = -222.134756197 -222.135456696 -222.135456696 Force two-norm initial, final = 0.431983 2.55164e-06 Force max component initial, final = 0.338616 1.38015e-06 Final line search alpha, max atom move = 1 1.38015e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.539 | 5.539 | 5.539 | 0.0 | 89.84 Neigh | 0.1628 | 0.1628 | 0.1628 | 0.0 | 2.64 Comm | 0.14712 | 0.14712 | 0.14712 | 0.0 | 2.39 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.02 Other | | 0.3152 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593651 -222.18172 -222.18172 -47.004384 127.06026 -80.051579 -188.02183 -222.18172 0 1593700 -222.18276 -222.18276 6.9566995 5.7715721 8.019282 7.0792444 -222.18276 0 1593800 -222.18279 -222.18279 -0.10178244 0.27789631 -0.46678606 -0.11645756 -222.18279 0 1593900 -222.18279 -222.18279 -0.36892065 -0.24441949 -0.14805166 -0.7142908 -222.18279 0 1594000 -222.18279 -222.18279 -0.1885386 -0.093403209 -0.18018221 -0.29203037 -222.18279 0 1594100 -222.1828 -222.1828 -0.0032905694 0.0039972997 -0.0011484128 -0.012720595 -222.1828 0 1594200 -222.1828 -222.1828 -0.0020398758 0.0024171418 -0.013182937 0.0046461681 -222.1828 0 1594300 -222.1828 -222.1828 -2.574625e-06 -8.7619378e-06 -1.8103677e-06 2.8484305e-06 -222.1828 0 1594400 -222.1828 -222.1828 -3.7431164e-07 -1.2654346e-07 -6.3231889e-07 -3.6407257e-07 -222.1828 0 1594500 -222.1828 -222.1828 -6.5829791e-10 9.5182868e-10 -1.4914756e-09 -1.4352468e-09 -222.1828 0 1594600 -222.1828 -222.1828 9.7097835e-11 -3.5924576e-10 -1.7407517e-10 8.2461443e-10 -222.1828 0 1594640 -222.1828 -222.1828 -7.5617897e-10 1.3223692e-09 -1.1507102e-09 -2.440196e-09 -222.1828 0 Loop time of 9.9075 on 1 procs for 989 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.181720448 -222.182795034 -222.182795034 Force two-norm initial, final = 0.5403 6.76846e-12 Force max component initial, final = 0.414999 5.3864e-12 Final line search alpha, max atom move = 1 5.3864e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7168 | 8.7168 | 8.7168 | 0.0 | 87.98 Neigh | 0.21726 | 0.21726 | 0.21726 | 0.0 | 2.19 Comm | 0.29255 | 0.29255 | 0.29255 | 0.0 | 2.95 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.022289 | 0.022289 | 0.022289 | 0.0 | 0.22 Other | | 0.6582 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594640 -222.23395 -222.23395 -37.759787 170.48324 -96.859323 -186.90328 -222.23395 0 1594700 -222.23515 -222.23515 -5.617462 -13.060911 0.19100064 -3.9824758 -222.23515 0 1594800 -222.23517 -222.23517 0.34084268 -0.2860984 0.60374594 0.70488049 -222.23517 0 1594900 -222.23517 -222.23517 0.0076021257 0.011842416 -0.067946825 0.078910786 -222.23517 0 1595000 -222.23517 -222.23517 -0.034344344 0.0023956239 -0.068377629 -0.037051028 -222.23517 0 1595100 -222.23517 -222.23517 -0.0098503184 0.046449032 -0.083048279 0.007048291 -222.23517 0 1595200 -222.23517 -222.23517 -0.0077877192 -0.0033589898 -0.014590488 -0.0054136795 -222.23517 0 1595300 -222.23517 -222.23517 -0.0028737177 -0.001568037 -0.016509065 0.0094559491 -222.23517 0 1595400 -222.23517 -222.23517 5.7772759e-06 -6.8118201e-06 -6.3002819e-06 3.044393e-05 -222.23517 0 1595500 -222.23517 -222.23517 8.7528567e-10 -1.7289425e-10 -1.4600233e-09 4.2587745e-09 -222.23517 0 1595571 -222.23517 -222.23517 2.1500631e-10 3.3060167e-10 9.6226207e-10 -6.4784481e-10 -222.23517 0 Loop time of 9.24513 on 1 procs for 931 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.233946481 -222.235172263 -222.235172263 Force two-norm initial, final = 0.607385 4.65405e-12 Force max component initial, final = 0.412477 2.12374e-12 Final line search alpha, max atom move = 1 2.12374e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2198 | 8.2198 | 8.2198 | 0.0 | 88.91 Neigh | 0.29953 | 0.29953 | 0.29953 | 0.0 | 3.24 Comm | 0.2252 | 0.2252 | 0.2252 | 0.0 | 2.44 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0018158 | 0.0018158 | 0.0018158 | 0.0 | 0.02 Other | | 0.4984 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1595571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595571 -222.28657 -222.28657 -51.345407 179.16455 -125.23166 -207.96911 -222.28657 0 1595600 -222.28787 -222.28787 -2.2149231 5.9086186 -24.294877 11.741489 -222.28787 0 1595700 -222.288 -222.288 -0.21048796 0.52841876 0.28614213 -1.4460248 -222.288 0 1595800 -222.288 -222.288 -0.047299597 -0.078815773 -0.093688855 0.030605836 -222.288 0 1595900 -222.288 -222.288 0.24234907 0.36712854 0.076876657 0.28304202 -222.288 0 1596000 -222.288 -222.288 -0.0042480056 0.010793685 -0.031504846 0.007967144 -222.288 0 1596100 -222.288 -222.288 0.0025786035 0.0034280774 0.002551868 0.0017558653 -222.288 0 1596200 -222.288 -222.288 -3.4140442e-05 2.7131785e-06 1.8090696e-05 -0.0001232252 -222.288 0 1596300 -222.288 -222.288 1.6553266e-07 1.1029092e-07 -9.5367039e-07 1.3399775e-06 -222.288 0 1596317 -222.288 -222.288 -5.645382e-07 -1.4386882e-07 -9.9608407e-07 -5.536617e-07 -222.288 0 Loop time of 7.67317 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 = -222.286570486 -222.288003787 -222.288003787 Force two-norm initial, final = 0.674934 2.72444e-09 Force max component initial, final = 0.458918 2.19808e-09 Final line search alpha, max atom move = 1 2.19808e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5886 | 6.5886 | 6.5886 | 0.0 | 85.87 Neigh | 0.26288 | 0.26288 | 0.26288 | 0.0 | 3.43 Comm | 0.22764 | 0.22764 | 0.22764 | 0.0 | 2.97 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.02 Other | | 0.5923 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596317 -222.33433 -222.33433 -45.986881 182.2112 -134.3489 -185.82295 -222.33433 0 1596400 -222.33546 -222.33546 5.6349659 5.2734153 10.540429 1.0910533 -222.33546 0 1596500 -222.33548 -222.33548 -0.026978454 -0.047516857 0.0019069126 -0.035325418 -222.33548 0 1596600 -222.33548 -222.33548 -0.13389698 -0.18296716 -0.18672908 -0.03199471 -222.33548 0 1596700 -222.33548 -222.33548 -0.0089480898 0.14465493 -0.024218706 -0.1472805 -222.33548 0 1596800 -222.33548 -222.33548 4.9416268e-05 4.7974305e-05 4.3542501e-05 5.6731998e-05 -222.33548 0 1596900 -222.33548 -222.33548 4.7140962e-05 4.4096463e-05 8.2883325e-05 1.4443097e-05 -222.33548 0 1597000 -222.33548 -222.33548 6.2718911e-08 9.3436773e-08 2.31117e-08 7.160826e-08 -222.33548 0 1597088 -222.33548 -222.33548 -6.724586e-10 -1.3599459e-09 -3.7653767e-10 -2.8089225e-10 -222.33548 0 Loop time of 7.81504 on 1 procs for 771 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.334326157 -222.335478308 -222.335478308 Force two-norm initial, final = 0.653683 1.27797e-11 Force max component initial, final = 0.409979 3.28305e-12 Final line search alpha, max atom move = 1 3.28305e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8646 | 6.8646 | 6.8646 | 0.0 | 87.84 Neigh | 0.24387 | 0.24387 | 0.24387 | 0.0 | 3.12 Comm | 0.15035 | 0.15035 | 0.15035 | 0.0 | 1.92 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.001456 | 0.001456 | 0.001456 | 0.0 | 0.02 Other | | 0.5545 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1597088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597088 -222.36922 -222.36922 -33.231067 163.37612 -129.49146 -133.57786 -222.36922 0 1597100 -222.36975 -222.36975 4.1937139 6.0541387 0.30330263 6.2237003 -222.36975 0 1597200 -222.36986 -222.36986 -2.9642597 -4.852346 -1.1999655 -2.8404675 -222.36986 0 1597300 -222.36987 -222.36987 -0.11174069 -0.20440645 -0.029288277 -0.10152735 -222.36987 0 1597400 -222.36987 -222.36987 -0.055855073 0.023515853 -0.12178756 -0.069293511 -222.36987 0 1597500 -222.36987 -222.36987 -0.302924 -0.37389686 -0.51648746 -0.018387665 -222.36987 0 1597600 -222.36987 -222.36987 -0.008011393 0.0014471562 -0.0061342513 -0.019347084 -222.36987 0 1597700 -222.36987 -222.36987 -0.00058468667 -0.00073646817 -0.00033176223 -0.00068582961 -222.36987 0 1597800 -222.36987 -222.36987 -4.4905084e-07 8.6107933e-06 9.346543e-06 -1.9304489e-05 -222.36987 0 1597842 -222.36987 -222.36987 -2.3316426e-08 -3.1499081e-07 2.2964609e-07 1.5395442e-08 -222.36987 0 Loop time of 7.79228 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 = -222.369220101 -222.369867796 -222.369867796 Force two-norm initial, final = 0.550921 8.13715e-09 Force max component initial, final = 0.360412 2.04079e-09 Final line search alpha, max atom move = 1 2.04079e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.92 | 6.92 | 6.92 | 0.0 | 88.81 Neigh | 0.24016 | 0.24016 | 0.24016 | 0.0 | 3.08 Comm | 0.20329 | 0.20329 | 0.20329 | 0.0 | 2.61 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.02 Other | | 0.4272 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 76 Dangerous builds = 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 : 1597842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597842 -222.38223 -222.38223 -25.296048 147.75607 -167.15431 -56.489905 -222.38223 0 1597900 -222.38245 -222.38245 -0.67709204 -1.1124284 -0.78298582 -0.13586194 -222.38245 0 1598000 -222.38245 -222.38245 -0.74882539 -0.74086327 -0.74367769 -0.76193521 -222.38245 0 1598100 -222.38245 -222.38245 0.17254348 0.17054979 -0.20877199 0.55585262 -222.38245 0 1598200 -222.38245 -222.38245 0.039714912 0.053594369 0.025722441 0.039827925 -222.38245 0 1598300 -222.38245 -222.38245 -0.0032185349 0.025203103 -0.057544478 0.02268577 -222.38245 0 1598400 -222.38245 -222.38245 -2.4861974e-05 -0.0042657846 0.0068000212 -0.0026088225 -222.38245 0 1598500 -222.38245 -222.38245 1.1203566e-05 5.5348533e-05 -0.00011859868 9.6860847e-05 -222.38245 0 1598600 -222.38245 -222.38245 -1.249989e-07 7.8902489e-08 -2.986262e-07 -1.5527299e-07 -222.38245 0 1598676 -222.38245 -222.38245 9.3846101e-10 1.3305669e-09 3.1385439e-10 1.1709618e-09 -222.38245 0 Loop time of 8.42566 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.382227425 -222.382452166 -222.382452166 Force two-norm initial, final = 0.508783 5.53018e-12 Force max component initial, final = 0.368715 2.93398e-12 Final line search alpha, max atom move = 1 2.93398e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7472 | 7.7472 | 7.7472 | 0.0 | 91.95 Neigh | 0.067703 | 0.067703 | 0.067703 | 0.0 | 0.80 Comm | 0.12765 | 0.12765 | 0.12765 | 0.0 | 1.52 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.022003 | 0.022003 | 0.022003 | 0.0 | 0.26 Other | | 0.4609 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1598676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598676 -222.36853 -222.36853 21.183307 121.68933 -112.38652 54.247105 -222.36853 0 1598700 -222.36869 -222.36869 0.11588691 6.7349247 -10.163831 3.7765666 -222.36869 0 1598800 -222.3687 -222.3687 0.96723143 -1.048797 1.4568919 2.4935994 -222.3687 0 1598900 -222.3687 -222.3687 -0.67242329 0.40681347 -1.9217542 -0.50232916 -222.3687 0 1599000 -222.3687 -222.3687 -0.16598399 0.74286495 -0.025156907 -1.21566 -222.3687 0 1599100 -222.3687 -222.3687 -0.24064116 -0.55704145 0.082791213 -0.24767326 -222.3687 0 1599200 -222.3687 -222.3687 -0.10201775 0.03817585 -0.18416406 -0.16006503 -222.3687 0 1599300 -222.3687 -222.3687 -0.036263703 -0.051786999 0.016460071 -0.073464182 -222.3687 0 1599400 -222.3687 -222.3687 -0.0064173676 -0.00561295 -0.0064602529 -0.0071789 -222.3687 0 1599500 -222.3687 -222.3687 3.6461712e-09 7.0737556e-08 1.7196665e-08 -7.6995708e-08 -222.3687 0 1599600 -222.3687 -222.3687 3.4717189e-09 -2.6165314e-10 2.0815726e-09 8.5952374e-09 -222.3687 0 1599604 -222.3687 -222.3687 1.141308e-08 3.7099975e-08 4.5714249e-08 -4.8574985e-08 -222.3687 0 Loop time of 9.24553 on 1 procs for 928 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.368529912 -222.3687033 -222.3687033 Force two-norm initial, final = 0.386013 1.7129e-10 Force max component initial, final = 0.26841 1.07141e-10 Final line search alpha, max atom move = 1 1.07141e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1853 | 8.1853 | 8.1853 | 0.0 | 88.53 Neigh | 0.097779 | 0.097779 | 0.097779 | 0.0 | 1.06 Comm | 0.16263 | 0.16263 | 0.16263 | 0.0 | 1.76 Output | 0.02066 | 0.02066 | 0.02066 | 0.0 | 0.22 Modify | 0.018062 | 0.018062 | 0.018062 | 0.0 | 0.20 Other | | 0.7611 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1599604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599604 -222.32572 -222.32572 42.607009 60.304685 -100.17676 167.69311 -222.32572 0 1599700 -222.32663 -222.32663 -0.59782173 1.2758413 -3.1037148 0.034408251 -222.32663 0 1599800 -222.32664 -222.32664 0.16537098 0.43206644 -0.27583404 0.33988054 -222.32664 0 1599900 -222.32664 -222.32664 0.11994837 0.042296542 0.29092031 0.02662824 -222.32664 0 1600000 -222.32664 -222.32664 -0.016346207 -0.039938286 -0.011804031 0.0027036958 -222.32664 0 1600100 -222.32664 -222.32664 -0.0024416539 0.027093155 -0.013330994 -0.021087123 -222.32664 0 1600200 -222.32664 -222.32664 -4.9263804e-06 1.767915e-06 -1.081687e-08 -1.6536239e-05 -222.32664 0 1600300 -222.32664 -222.32664 -1.8094459e-05 -2.3012885e-05 -1.1641075e-05 -1.9629417e-05 -222.32664 0 1600400 -222.32664 -222.32664 9.6965065e-09 4.8704023e-08 6.2017708e-08 -8.1632212e-08 -222.32664 0 1600433 -222.32664 -222.32664 -7.2265684e-09 1.1415989e-08 -1.4317904e-08 -1.877779e-08 -222.32664 0 Loop time of 8.38036 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 = -222.325721889 -222.326636876 -222.326636876 Force two-norm initial, final = 0.460253 5.96642e-11 Force max component initial, final = 0.3699 4.14174e-11 Final line search alpha, max atom move = 1 4.14174e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4649 | 7.4649 | 7.4649 | 0.0 | 89.08 Neigh | 0.19497 | 0.19497 | 0.19497 | 0.0 | 2.33 Comm | 0.15288 | 0.15288 | 0.15288 | 0.0 | 1.82 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 0.02 Other | | 0.5657 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600433 -222.25533 -222.25533 70.361924 24.132292 -97.3397 284.29318 -222.25533 0 1600500 -222.25761 -222.25761 -1.4138911 -9.6918936 -9.486467 14.936687 -222.25761 0 1600600 -222.25769 -222.25769 0.45931212 3.7758832 -3.5616992 1.1637524 -222.25769 0 1600700 -222.2577 -222.2577 0.053090346 0.31178901 -0.10864851 -0.043869465 -222.2577 0 1600800 -222.2577 -222.2577 -0.33418251 -0.37225049 -0.41722968 -0.21306737 -222.2577 0 1600900 -222.2577 -222.2577 0.016570022 -0.0056799353 0.055843138 -0.0004531382 -222.2577 0 1600989 -222.2577 -222.2577 0.0060087735 0.0065567493 0.0068556334 0.0046139377 -222.2577 0 Loop time of 6.07205 on 1 procs for 556 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.255330927 -222.257701397 -222.257701397 Force two-norm initial, final = 0.682562 2.33517e-05 Force max component initial, final = 0.627174 1.51287e-05 Final line search alpha, max atom move = 1 1.51287e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1246 | 5.1246 | 5.1246 | 0.0 | 84.40 Neigh | 0.36355 | 0.36355 | 0.36355 | 0.0 | 5.99 Comm | 0.18714 | 0.18714 | 0.18714 | 0.0 | 3.08 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.021541 | 0.021541 | 0.021541 | 0.0 | 0.35 Other | | 0.375 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1600989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600989 -222.16187 -222.16187 95.118828 -22.869708 -78.691511 386.9177 -222.16187 0 1601000 -222.16515 -222.16515 5.9644427 13.19108 11.167237 -6.4649893 -222.16515 0 1601100 -222.16602 -222.16602 13.842474 35.525722 -2.2416881 8.2433897 -222.16602 0 1601200 -222.16605 -222.16605 0.25950192 0.14232099 -0.11681155 0.75299632 -222.16605 0 1601300 -222.16605 -222.16605 0.068698274 -0.060073795 -0.061892772 0.32806139 -222.16605 0 1601400 -222.16605 -222.16605 0.076739528 0.08131211 -0.036247033 0.18515351 -222.16605 0 1601500 -222.16605 -222.16605 0.0010928918 0.00092943995 0.00085250042 0.0014967349 -222.16605 0 Loop time of 5.48176 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 = -222.161865829 -222.166050585 -222.166050585 Force two-norm initial, final = 0.896646 6.83102e-06 Force max component initial, final = 0.853722 3.30192e-06 Final line search alpha, max atom move = 1 3.30192e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5994 | 4.5994 | 4.5994 | 0.0 | 83.90 Neigh | 0.36581 | 0.36581 | 0.36581 | 0.0 | 6.67 Comm | 0.10206 | 0.10206 | 0.10206 | 0.0 | 1.86 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.02 Other | | 0.4133 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 107 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601500 -222.0523 -222.0523 114.15018 -61.494432 -59.499173 463.44414 -222.0523 0 1601600 -222.05804 -222.05804 -4.6071939 -3.9822441 -2.1816783 -7.6576594 -222.05804 0 1601700 -222.05807 -222.05807 -0.26794712 0.080549047 -0.53723444 -0.34715597 -222.05807 0 1601800 -222.05807 -222.05807 -0.5168118 -0.80280881 -1.0564269 0.30880028 -222.05807 0 1601900 -222.05807 -222.05807 -0.0058200438 -0.16921231 0.32876928 -0.17701711 -222.05807 0 1602000 -222.05807 -222.05807 0.17294534 0.099113424 0.27692466 0.14279793 -222.05807 0 1602100 -222.05807 -222.05807 -0.014105236 -0.086199837 0.042190908 0.0016932221 -222.05807 0 1602200 -222.05807 -222.05807 0.00094907075 -0.0077406693 -0.0040471597 0.014635041 -222.05807 0 1602300 -222.05807 -222.05807 -1.4049093e-05 -0.00011193379 -0.00018256501 0.00025235152 -222.05807 0 1602400 -222.05807 -222.05807 1.5284677e-08 9.4666182e-08 -3.6242483e-07 3.1361268e-07 -222.05807 0 1602500 -222.05807 -222.05807 8.842028e-10 -3.0694299e-10 -5.2733813e-11 3.0122852e-09 -222.05807 0 1602530 -222.05807 -222.05807 1.6534934e-09 3.5978534e-10 3.0492451e-09 1.5514498e-09 -222.05807 0 Loop time of 10.6884 on 1 procs for 1030 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.052303651 -222.058074653 -222.058074653 Force two-norm initial, final = 1.06825 1.01466e-11 Force max component initial, final = 1.02282 6.73183e-12 Final line search alpha, max atom move = 1 6.73183e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1836 | 9.1836 | 9.1836 | 0.0 | 85.92 Neigh | 0.52381 | 0.52381 | 0.52381 | 0.0 | 4.90 Comm | 0.16773 | 0.16773 | 0.16773 | 0.0 | 1.57 Output | 0.016571 | 0.016571 | 0.016571 | 0.0 | 0.16 Modify | 0.022357 | 0.022357 | 0.022357 | 0.0 | 0.21 Other | | 0.7744 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602530 -221.93505 -221.93505 124.98274 -90.556244 -42.531551 508.03601 -221.93505 0 1602600 -221.94164 -221.94164 -0.16611899 -25.590059 4.2602133 20.831489 -221.94164 0 1602700 -221.94174 -221.94174 -10.368818 -6.5829105 -15.034952 -9.488593 -221.94174 0 1602800 -221.94175 -221.94175 -1.355349 -2.4376494 -2.6204331 0.99203556 -221.94175 0 1602900 -221.94175 -221.94175 -0.0052233823 0.0022102692 0.00092713389 -0.01880755 -221.94175 0 1603000 -221.94175 -221.94175 0.003033198 0.003204025 0.0033891972 0.0025063718 -221.94175 0 1603100 -221.94175 -221.94175 -7.4431453e-07 5.1514986e-07 -8.9601913e-06 6.2120978e-06 -221.94175 0 1603148 -221.94175 -221.94175 -3.7522424e-07 -3.3811428e-06 -2.9958667e-06 5.2513368e-06 -221.94175 0 Loop time of 6.73051 on 1 procs for 618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.935052367 -221.941752174 -221.941752174 Force two-norm initial, final = 1.17311 1.53341e-08 Force max component initial, final = 1.12158 1.15912e-08 Final line search alpha, max atom move = 1 1.15912e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4229 | 5.4229 | 5.4229 | 0.0 | 80.57 Neigh | 0.54196 | 0.54196 | 0.54196 | 0.0 | 8.05 Comm | 0.30397 | 0.30397 | 0.30397 | 0.0 | 4.52 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.02 Other | | 0.4604 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 138 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603148 -221.81743 -221.81743 127.98621 -108.59057 -28.631597 521.18079 -221.81743 0 1603200 -221.82401 -221.82401 -1.946114 0.51756719 -1.0854916 -5.2704176 -221.82401 0 1603300 -221.82427 -221.82427 -0.37627937 -1.8833459 0.24175925 0.51274849 -221.82427 0 1603400 -221.82427 -221.82427 1.4023449 1.9793436 0.6440937 1.5835974 -221.82427 0 1603500 -221.82427 -221.82427 0.0082644446 -0.069508763 0.0019179286 0.092384168 -221.82427 0 1603600 -221.82427 -221.82427 0.011219062 0.011444625 0.011946257 0.010266305 -221.82427 0 1603700 -221.82427 -221.82427 -0.0074854154 -0.006916102 -0.0086016747 -0.0069384694 -221.82427 0 1603800 -221.82427 -221.82427 -0.00014414768 -0.00012990365 -0.0001502405 -0.00015229889 -221.82427 0 1603900 -221.82427 -221.82427 -1.9669163e-07 -1.8500416e-07 -1.8566644e-07 -2.1940429e-07 -221.82427 0 1603960 -221.82427 -221.82427 2.7592929e-08 -1.3962602e-08 -4.4850459e-08 1.4159185e-07 -221.82427 0 Loop time of 8.40601 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.817426889 -221.824274176 -221.824274176 Force two-norm initial, final = 1.20728 3.36791e-10 Force max component initial, final = 1.15099 3.12648e-10 Final line search alpha, max atom move = 1 3.12648e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3374 | 7.3374 | 7.3374 | 0.0 | 87.29 Neigh | 0.37294 | 0.37294 | 0.37294 | 0.0 | 4.44 Comm | 0.14655 | 0.14655 | 0.14655 | 0.0 | 1.74 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.02 Other | | 0.5473 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603960 -221.70528 -221.70528 117.26346 -131.24162 -20.921773 503.95376 -221.70528 0 1604000 -221.71112 -221.71112 6.1475388 11.899367 2.7757075 3.7675424 -221.71112 0 1604100 -221.71153 -221.71153 4.2940235 9.7639329 -11.499488 14.617626 -221.71153 0 1604200 -221.71154 -221.71154 -0.32859371 -0.17406584 -0.55812476 -0.25359053 -221.71154 0 1604300 -221.71154 -221.71154 0.11498875 0.35517563 0.22300606 -0.23321546 -221.71154 0 1604400 -221.71154 -221.71154 -0.26146826 -0.17418292 -0.52717099 -0.083050863 -221.71154 0 1604500 -221.71154 -221.71154 -0.00028716556 -0.0038218224 0.0070125434 -0.0040522176 -221.71154 0 Loop time of 5.64915 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.705280377 -221.711539177 -221.711539177 Force two-norm initial, final = 1.17927 2.02113e-05 Force max component initial, final = 1.11335 1.54967e-05 Final line search alpha, max atom move = 1 1.54967e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8889 | 4.8889 | 4.8889 | 0.0 | 86.54 Neigh | 0.32188 | 0.32188 | 0.32188 | 0.0 | 5.70 Comm | 0.14698 | 0.14698 | 0.14698 | 0.0 | 2.60 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.02 Other | | 0.2901 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1604500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604500 -221.60319 -221.60319 107.48394 -131.62086 -13.621308 467.69398 -221.60319 0 1604600 -221.60845 -221.60845 8.6387506 20.929933 -2.1653125 7.1516316 -221.60845 0 1604700 -221.60848 -221.60848 -1.0722396 -0.46189084 -1.1655297 -1.5892983 -221.60848 0 1604800 -221.60848 -221.60848 0.01074467 0.056174535 -0.31408639 0.29014586 -221.60848 0 1604900 -221.60848 -221.60848 -0.011720253 -0.1076839 0.0075646971 0.064958444 -221.60848 0 1605000 -221.60848 -221.60848 -0.0050371944 -0.00078764239 -0.010354648 -0.003969293 -221.60848 0 1605100 -221.60848 -221.60848 -0.00019090026 -0.00031967772 -0.00019488074 -5.8142314e-05 -221.60848 0 1605200 -221.60848 -221.60848 -1.1178442e-05 -1.4398174e-05 -4.7066825e-06 -1.4430471e-05 -221.60848 0 1605300 -221.60848 -221.60848 -5.8846585e-08 6.0299252e-08 -1.5345607e-07 -8.3382935e-08 -221.60848 0 1605366 -221.60848 -221.60848 4.6109923e-09 2.0173371e-09 3.5687023e-09 8.2469374e-09 -221.60848 0 Loop time of 8.78398 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.603192219 -221.608479349 -221.608479349 Force two-norm initial, final = 1.09926 2.06998e-11 Force max component initial, final = 1.0336 1.82236e-11 Final line search alpha, max atom move = 1 1.82236e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7218 | 7.7218 | 7.7218 | 0.0 | 87.91 Neigh | 0.30348 | 0.30348 | 0.30348 | 0.0 | 3.45 Comm | 0.23225 | 0.23225 | 0.23225 | 0.0 | 2.64 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0016692 | 0.0016692 | 0.0016692 | 0.0 | 0.02 Other | | 0.5245 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1605366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605366 -221.51354 -221.51354 87.68205 -121.64572 -11.287049 395.97892 -221.51354 0 1605400 -221.51728 -221.51728 5.2648043 -2.3666674 -1.1330374 19.294118 -221.51728 0 1605500 -221.51751 -221.51751 1.4239449 2.8456719 1.6812736 -0.255111 -221.51751 0 1605600 -221.51752 -221.51752 0.23186717 0.33720728 -0.23368538 0.59207961 -221.51752 0 1605700 -221.51752 -221.51752 0.23244125 0.27760818 -0.10324975 0.52296531 -221.51752 0 1605800 -221.51752 -221.51752 0.02397266 0.02519624 0.060756116 -0.014034374 -221.51752 0 1605900 -221.51752 -221.51752 0.015131754 0.016151496 0.023135756 0.0061080108 -221.51752 0 1606000 -221.51752 -221.51752 0.045538757 0.025277345 0.022514636 0.08882429 -221.51752 0 1606100 -221.51752 -221.51752 0.012399893 0.029635227 0.008572468 -0.0010080158 -221.51752 0 1606200 -221.51752 -221.51752 9.811144e-07 1.0220506e-06 1.5238197e-06 3.9747295e-07 -221.51752 0 1606268 -221.51752 -221.51752 -1.707348e-08 7.8098669e-08 -8.9291571e-09 -1.2038995e-07 -221.51752 0 Loop time of 9.3148 on 1 procs for 902 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.513539369 -221.517518597 -221.517518597 Force two-norm initial, final = 0.938542 3.81991e-10 Force max component initial, final = 0.875403 2.6613e-10 Final line search alpha, max atom move = 1 2.6613e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9297 | 7.9297 | 7.9297 | 0.0 | 85.13 Neigh | 0.41757 | 0.41757 | 0.41757 | 0.0 | 4.48 Comm | 0.23969 | 0.23969 | 0.23969 | 0.0 | 2.57 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.0017757 | 0.0017757 | 0.0017757 | 0.0 | 0.02 Other | | 0.7258 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1606268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606268 -221.43818 -221.43818 71.931892 -107.26219 -7.9775828 331.03545 -221.43818 0 1606300 -221.44077 -221.44077 7.6962114 6.2182695 13.017238 3.8531266 -221.44077 0 1606400 -221.44096 -221.44096 -3.0350296 -2.6840955 -1.6496353 -4.7713581 -221.44096 0 1606500 -221.44097 -221.44097 0.13840527 0.36734715 -0.47471639 0.52258505 -221.44097 0 1606600 -221.44097 -221.44097 -0.091022821 -0.028588219 0.20784488 -0.45232512 -221.44097 0 1606700 -221.44097 -221.44097 -0.024468376 -0.023029518 0.0082176011 -0.058593209 -221.44097 0 1606800 -221.44097 -221.44097 -0.020680204 -0.02074711 -0.011925279 -0.029368223 -221.44097 0 1606881 -221.44097 -221.44097 4.2197439e-05 6.7958195e-05 1.2846077e-05 4.5788043e-05 -221.44097 0 Loop time of 6.63826 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.438184436 -221.440969502 -221.440969502 Force two-norm initial, final = 0.788424 6.13186e-07 Force max component initial, final = 0.732062 1.5034e-07 Final line search alpha, max atom move = 1 1.5034e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2609 | 5.2609 | 5.2609 | 0.0 | 79.25 Neigh | 0.59473 | 0.59473 | 0.59473 | 0.0 | 8.96 Comm | 0.20123 | 0.20123 | 0.20123 | 0.0 | 3.03 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.02 Other | | 0.58 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 1606881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606881 -221.37838 -221.37838 47.579037 -102.42732 -10.945169 256.1096 -221.37838 0 1606900 -221.37987 -221.37987 -25.563022 57.231678 -42.149695 -91.771048 -221.37987 0 1607000 -221.38006 -221.38006 2.2603248 4.2949313 -2.2800412 4.7660844 -221.38006 0 1607100 -221.38006 -221.38006 -1.4270979 -2.4333685 -0.50383736 -1.3440879 -221.38006 0 1607200 -221.38006 -221.38006 0.039344791 0.061616046 -0.070071197 0.12648952 -221.38006 0 1607300 -221.38006 -221.38006 0.00055944418 -0.0066382725 0.011209878 -0.0028932725 -221.38006 0 1607400 -221.38006 -221.38006 9.1754319e-05 9.2058353e-05 9.8933545e-05 8.4271059e-05 -221.38006 0 1607500 -221.38006 -221.38006 4.0220355e-08 4.9791251e-08 2.7544504e-08 4.332531e-08 -221.38006 0 1607600 -221.38006 -221.38006 1.9563467e-08 -2.8859169e-08 3.6078253e-08 5.1471318e-08 -221.38006 0 1607647 -221.38006 -221.38006 -2.807277e-08 2.345581e-08 -1.3670127e-08 -9.4003994e-08 -221.38006 0 Loop time of 7.91647 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.378376548 -221.380058948 -221.380058948 Force two-norm initial, final = 0.624915 2.1708e-10 Force max component initial, final = 0.566504 2.07918e-10 Final line search alpha, max atom move = 1 2.07918e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8105 | 6.8105 | 6.8105 | 0.0 | 86.03 Neigh | 0.38993 | 0.38993 | 0.38993 | 0.0 | 4.93 Comm | 0.20832 | 0.20832 | 0.20832 | 0.0 | 2.63 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 Modify | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 0.02 Other | | 0.506 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 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 : 1607647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607647 -221.335 -221.335 42.485902 -70.532797 -4.8197791 202.81028 -221.335 0 1607700 -221.33594 -221.33594 -0.22834458 -0.62970408 -0.77236446 0.7170348 -221.33594 0 1607800 -221.33598 -221.33598 -0.17455024 -0.13751103 -0.4293902 0.043250507 -221.33598 0 1607900 -221.33598 -221.33598 0.044303878 -0.37261136 0.0028466162 0.50267638 -221.33598 0 1608000 -221.33598 -221.33598 0.034909801 -0.60818609 0.14839999 0.56451551 -221.33598 0 1608100 -221.33598 -221.33598 0.0012441984 -0.0069987679 -0.006536371 0.017267734 -221.33598 0 1608200 -221.33598 -221.33598 0.00024089854 0.0001301327 -3.5169864e-05 0.00062773278 -221.33598 0 1608300 -221.33598 -221.33598 2.5150571e-05 2.193983e-05 1.8118808e-05 3.5393076e-05 -221.33598 0 1608306 -221.33598 -221.33598 3.8436509e-05 4.1809924e-05 3.7363976e-05 3.6135627e-05 -221.33598 0 Loop time of 6.77074 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.335000643 -221.335976404 -221.335976404 Force two-norm initial, final = 0.485225 1.61218e-07 Force max component initial, final = 0.448685 9.25185e-08 Final line search alpha, max atom move = 1 9.25185e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8421 | 5.8421 | 5.8421 | 0.0 | 86.28 Neigh | 0.21359 | 0.21359 | 0.21359 | 0.0 | 3.15 Comm | 0.10145 | 0.10145 | 0.10145 | 0.0 | 1.50 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.021691 | 0.021691 | 0.021691 | 0.0 | 0.32 Other | | 0.5917 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 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 : 1608306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608306 -221.30797 -221.30797 30.945806 -35.686256 0.40465774 128.11902 -221.30797 0 1608400 -221.30836 -221.30836 0.94016354 1.3383672 1.3537824 0.12834101 -221.30836 0 1608500 -221.30836 -221.30836 0.4212779 0.23198448 0.47804546 0.55380376 -221.30836 0 1608600 -221.30836 -221.30836 0.2142863 0.27645275 0.092394497 0.27401166 -221.30836 0 1608700 -221.30836 -221.30836 0.080924862 0.14768642 -0.019037076 0.11412524 -221.30836 0 1608800 -221.30836 -221.30836 0.011141982 0.010050031 0.014210641 0.0091652742 -221.30836 0 1608818 -221.30836 -221.30836 0.00035385664 0.00094858714 0.0010571535 -0.0009441707 -221.30836 0 Loop time of 5.15684 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.307968078 -221.30836272 -221.30836272 Force two-norm initial, final = 0.300745 7.65055e-06 Force max component initial, final = 0.283484 2.33932e-06 Final line search alpha, max atom move = 1 2.33932e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4622 | 4.4622 | 4.4622 | 0.0 | 86.53 Neigh | 0.12993 | 0.12993 | 0.12993 | 0.0 | 2.52 Comm | 0.1552 | 0.1552 | 0.1552 | 0.0 | 3.01 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.02 Other | | 0.4084 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 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 : 1608818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608818 -221.29785 -221.29785 25.432319 2.1875321 3.3992349 70.710189 -221.29785 0 1608900 -221.29794 -221.29794 -0.78808578 -1.9820413 -0.95948549 0.57726944 -221.29794 0 1609000 -221.29794 -221.29794 -0.014922079 -0.022385745 -0.063994121 0.041613627 -221.29794 0 1609100 -221.29794 -221.29794 0.0022020208 0.00097800839 0.0038781811 0.001749873 -221.29794 0 1609200 -221.29794 -221.29794 -7.6536692e-08 -1.0305521e-07 -4.9262414e-07 3.6606927e-07 -221.29794 0 1609300 -221.29794 -221.29794 -3.0245149e-09 -1.8824349e-09 -2.8429884e-09 -4.3481214e-09 -221.29794 0 1609354 -221.29794 -221.29794 -1.5440042e-08 -7.4477352e-09 1.9471126e-08 -5.8343517e-08 -221.29794 0 Loop time of 5.37185 on 1 procs for 536 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.297851091 -221.297942673 -221.297942673 Force two-norm initial, final = 0.159046 1.39289e-10 Force max component initial, final = 0.156474 1.29109e-10 Final line search alpha, max atom move = 1 1.29109e-10 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7888 | 4.7888 | 4.7888 | 0.0 | 89.15 Neigh | 0.074459 | 0.074459 | 0.074459 | 0.0 | 1.39 Comm | 0.13557 | 0.13557 | 0.13557 | 0.0 | 2.52 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.00 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.02 Other | | 0.3718 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1609354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609354 -221.30465 -221.30465 6.3830261 24.58256 3.3826946 -8.8161762 -221.30465 0 1609400 -221.30468 -221.30468 0.13999476 -0.085911685 0.24878969 0.25710629 -221.30468 0 1609500 -221.30469 -221.30469 0.34952821 0.10317068 0.13566588 0.80974807 -221.30469 0 1609600 -221.30469 -221.30469 -0.34177807 -0.39634622 -0.28677925 -0.34220875 -221.30469 0 1609700 -221.30469 -221.30469 0.031496421 -0.050219772 -0.073004108 0.21771314 -221.30469 0 1609800 -221.30469 -221.30469 0.012905204 -0.0011669914 -0.15387918 0.19376178 -221.30469 0 1609900 -221.30469 -221.30469 -0.015205679 -0.032010778 -0.012893228 -0.00071303176 -221.30469 0 1610000 -221.30469 -221.30469 -0.012121148 -0.0060232552 -0.014856923 -0.015483265 -221.30469 0 1610035 -221.30469 -221.30469 -0.0063040518 0.0017102104 -0.010573602 -0.010048764 -221.30469 0 Loop time of 6.83046 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.304645491 -221.304687769 -221.304687769 Force two-norm initial, final = 0.061246 3.28054e-05 Force max component initial, final = 0.0544027 2.34004e-05 Final line search alpha, max atom move = 1 2.34004e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0928 | 6.0928 | 6.0928 | 0.0 | 89.20 Neigh | 0.091511 | 0.091511 | 0.091511 | 0.0 | 1.34 Comm | 0.18184 | 0.18184 | 0.18184 | 0.0 | 2.66 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0013688 | 0.0013688 | 0.0013688 | 0.0 | 0.02 Other | | 0.4627 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 28 Dangerous builds = 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 : 1610035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610035 -221.32841 -221.32841 -26.228292 39.209723 -8.0225771 -109.87202 -221.32841 0 1610100 -221.3287 -221.3287 -3.1686538 -1.3900159 -4.5448499 -3.5710956 -221.3287 0 1610200 -221.32871 -221.32871 -0.10932132 -0.8853847 1.5316424 -0.97422164 -221.32871 0 1610300 -221.32871 -221.32871 0.17206394 0.034793144 0.44505559 0.036343083 -221.32871 0 1610400 -221.32871 -221.32871 -0.24117584 0.923973 -0.99945309 -0.64804742 -221.32871 0 1610500 -221.32871 -221.32871 -0.059162041 -0.026599247 -0.081780682 -0.069106195 -221.32871 0 1610550 -221.32871 -221.32871 -0.0015743686 0.009029872 -0.0051118703 -0.0086411075 -221.32871 0 Loop time of 5.31894 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 = -221.328406323 -221.328713278 -221.328713278 Force two-norm initial, final = 0.264272 3.36668e-05 Force max component initial, final = 0.243156 1.99811e-05 Final line search alpha, max atom move = 1 1.99811e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6278 | 4.6278 | 4.6278 | 0.0 | 87.01 Neigh | 0.16402 | 0.16402 | 0.16402 | 0.0 | 3.08 Comm | 0.10348 | 0.10348 | 0.10348 | 0.0 | 1.95 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.02 Other | | 0.4225 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15540 ave 15540 max 15540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15540 Ave neighs/atom = 133.966 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 : 1610550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610550 -221.36942 -221.36942 -38.21619 71.947782 -3.5271172 -183.06923 -221.36942 0 1610600 -221.37022 -221.37022 -4.6400216 -6.052288 -0.10048897 -7.7672878 -221.37022 0 1610700 -221.37025 -221.37025 1.6498302 2.2728002 2.4173275 0.25936299 -221.37025 0 1610800 -221.37025 -221.37025 -0.035762942 0.033063294 0.045932748 -0.18628487 -221.37025 0 1610900 -221.37025 -221.37025 0.076056789 0.060467859 -0.010884531 0.17858704 -221.37025 0 1611000 -221.37025 -221.37025 -0.0090278169 -0.0094889216 0.027853928 -0.045448457 -221.37025 0 1611100 -221.37025 -221.37025 -0.0082650036 -0.01183948 -0.0084039439 -0.0045515868 -221.37025 0 1611200 -221.37025 -221.37025 -0.02035358 0.021141825 -0.030998834 -0.05120373 -221.37025 0 1611300 -221.37025 -221.37025 -0.00013207633 -0.00019402655 -0.00027577886 7.3576439e-05 -221.37025 0 1611400 -221.37025 -221.37025 1.5742807e-07 -2.6517522e-07 7.5398934e-07 -1.65299e-08 -221.37025 0 1611500 -221.37025 -221.37025 1.608161e-09 4.4709205e-09 -3.0568203e-10 6.5924451e-10 -221.37025 0 1611521 -221.37025 -221.37025 1.2260322e-08 5.4719721e-08 -1.558309e-08 -2.355665e-09 -221.37025 0 Loop time of 9.74965 on 1 procs for 971 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.369421147 -221.370254042 -221.370254042 Force two-norm initial, final = 0.444073 1.26354e-10 Force max component initial, final = 0.40511 1.21061e-10 Final line search alpha, max atom move = 1 1.21061e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5123 | 8.5123 | 8.5123 | 0.0 | 87.31 Neigh | 0.23802 | 0.23802 | 0.23802 | 0.0 | 2.44 Comm | 0.33267 | 0.33267 | 0.33267 | 0.0 | 3.41 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0019484 | 0.0019484 | 0.0019484 | 0.0 | 0.02 Other | | 0.6644 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 Neighbor list builds = 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 : 1611521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611521 -221.42759 -221.42759 -56.528891 80.618337 4.668384 -254.87339 -221.42759 0 1611600 -221.4292 -221.4292 -3.1355393 -2.3678922 4.9951229 -12.033849 -221.4292 0 1611700 -221.42923 -221.42923 0.13017787 0.047315758 0.083073576 0.26014426 -221.42923 0 1611800 -221.42923 -221.42923 -0.0075687694 -0.012948194 -0.26234839 0.25259027 -221.42923 0 1611898 -221.42923 -221.42923 0.00094006782 0.015513624 0.0022614546 -0.014954875 -221.42923 0 Loop time of 4.02228 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 = -221.427594859 -221.42922737 -221.42922737 Force two-norm initial, final = 0.60408 4.8235e-05 Force max component initial, final = 0.563926 3.43148e-05 Final line search alpha, max atom move = 1 3.43148e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3585 | 3.3585 | 3.3585 | 0.0 | 83.50 Neigh | 0.25216 | 0.25216 | 0.25216 | 0.0 | 6.27 Comm | 0.095275 | 0.095275 | 0.095275 | 0.0 | 2.37 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.02 Other | | 0.3156 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15557 Ave neighs/atom = 134.112 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 : 1611898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611898 -221.50083 -221.50083 -78.494172 84.210475 1.7279897 -321.42098 -221.50083 0 1611900 -221.50101 -221.50101 -36.419541 -51.561448 -48.629436 -9.0677392 -221.50101 0 1612000 -221.50348 -221.50348 -0.35383446 1.3607353 -0.17439103 -2.2478477 -221.50348 0 1612100 -221.50348 -221.50348 -0.92854654 -1.6308929 -0.98380532 -0.17094134 -221.50348 0 1612200 -221.50348 -221.50348 0.30507195 0.85889297 0.34490411 -0.28858122 -221.50348 0 1612300 -221.50348 -221.50348 0.018576893 -0.082177981 0.22512606 -0.087217395 -221.50348 0 1612400 -221.50348 -221.50348 0.0019839373 -0.011011643 0.022586485 -0.0056230298 -221.50348 0 1612500 -221.50348 -221.50348 0.00033439964 0.0003850241 0.00036542505 0.00025274977 -221.50348 0 1612542 -221.50348 -221.50348 0.00017741551 -0.0011060423 0.0020546871 -0.00041639822 -221.50348 0 Loop time of 6.60184 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.50083323 -221.503481208 -221.503481208 Force two-norm initial, final = 0.751345 5.24996e-06 Force max component initial, final = 0.711026 4.54429e-06 Final line search alpha, max atom move = 1 4.54429e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7351 | 5.7351 | 5.7351 | 0.0 | 86.87 Neigh | 0.22481 | 0.22481 | 0.22481 | 0.0 | 3.41 Comm | 0.20351 | 0.20351 | 0.20351 | 0.0 | 3.08 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.02 Other | | 0.437 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612542 -221.58797 -221.58797 -91.699648 97.33964 4.8615183 -377.3001 -221.58797 0 1612600 -221.59161 -221.59161 -56.345938 -93.21796 -64.347474 -11.47238 -221.59161 0 1612700 -221.59171 -221.59171 -1.12135 -2.1729275 -0.13680369 -1.0543189 -221.59171 0 1612800 -221.59171 -221.59171 -0.20708471 -0.46885482 -0.16667027 0.014270959 -221.59171 0 1612900 -221.59171 -221.59171 0.057987671 0.0015798299 -0.089004386 0.26138757 -221.59171 0 1613000 -221.59171 -221.59171 -0.067969668 -0.16970925 0.10005928 -0.13425903 -221.59171 0 1613100 -221.59171 -221.59171 -0.23455305 -0.48726606 -0.021528349 -0.19486473 -221.59171 0 1613200 -221.59171 -221.59171 -0.012408094 -0.087640557 0.046823119 0.0035931546 -221.59171 0 1613300 -221.59171 -221.59171 0.065160419 0.064053863 0.086392311 0.045035082 -221.59171 0 1613400 -221.59171 -221.59171 -0.0013763396 -0.0045471027 0.0043300998 -0.0039120159 -221.59171 0 1613436 -221.59171 -221.59171 0.00044506586 -0.00083859565 7.3115717e-05 0.0021006775 -221.59171 0 Loop time of 9.24647 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 = -221.587973668 -221.59171082 -221.59171082 Force two-norm initial, final = 0.88136 5.00923e-06 Force max component initial, final = 0.834415 4.64607e-06 Final line search alpha, max atom move = 1 4.64607e-06 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.925 | 7.925 | 7.925 | 0.0 | 85.71 Neigh | 0.3554 | 0.3554 | 0.3554 | 0.0 | 3.84 Comm | 0.19399 | 0.19399 | 0.19399 | 0.0 | 2.10 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0017114 | 0.0017114 | 0.0017114 | 0.0 | 0.02 Other | | 0.7701 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1613436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613436 -221.68746 -221.68746 -95.936257 120.02364 12.296271 -420.12868 -221.68746 0 1613500 -221.69211 -221.69211 -34.135642 -35.215096 -51.304875 -15.886957 -221.69211 0 1613600 -221.69221 -221.69221 -0.17301961 0.1029151 -0.22989797 -0.39207597 -221.69221 0 1613700 -221.69221 -221.69221 -0.75248082 -0.41182759 -0.7986768 -1.0469381 -221.69221 0 1613800 -221.69221 -221.69221 -0.044469406 -0.0031969585 -0.10624695 -0.023964304 -221.69221 0 1613900 -221.69221 -221.69221 -0.3499195 -0.13978368 -0.58492936 -0.32504546 -221.69221 0 1614000 -221.69221 -221.69221 0.0015532241 -0.0044675874 0.00218423 0.0069430297 -221.69221 0 1614100 -221.69221 -221.69221 -0.00012607466 -0.0062185441 0.01604731 -0.01020699 -221.69221 0 1614200 -221.69221 -221.69221 4.097869e-05 -0.00066849193 -0.0012897612 0.0020811892 -221.69221 0 1614208 -221.69221 -221.69221 4.1405699e-05 0.00063884777 -0.00052640264 1.1771959e-05 -221.69221 0 Loop time of 8.04391 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.687455445 -221.692212146 -221.692212146 Force two-norm initial, final = 0.988472 1.98277e-06 Force max component initial, final = 0.928845 1.41168e-06 Final line search alpha, max atom move = 1 1.41168e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9425 | 6.9425 | 6.9425 | 0.0 | 86.31 Neigh | 0.51422 | 0.51422 | 0.51422 | 0.0 | 6.39 Comm | 0.17744 | 0.17744 | 0.17744 | 0.0 | 2.21 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.021879 | 0.021879 | 0.021879 | 0.0 | 0.27 Other | | 0.3876 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 123 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 : 1614208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614208 -221.79717 -221.79717 -104.66551 120.25196 18.384173 -452.63267 -221.79717 0 1614300 -221.80279 -221.80279 0.72671808 22.182575 -1.4723131 -18.530108 -221.80279 0 1614400 -221.80284 -221.80284 1.2082998 2.890973 -0.21848911 0.95241563 -221.80284 0 1614500 -221.80284 -221.80284 0.17835366 1.7372211 -1.6375826 0.4354224 -221.80284 0 1614600 -221.80284 -221.80284 -0.059353404 -0.10314565 -0.076589387 0.0016748203 -221.80284 0 1614700 -221.80284 -221.80284 -0.0012341737 -0.035149448 -0.0035804054 0.035027332 -221.80284 0 1614800 -221.80284 -221.80284 0.00033970831 -0.0045183689 0.00077198566 0.0047655082 -221.80284 0 1614900 -221.80284 -221.80284 8.9794772e-06 -1.3080747e-05 8.8240987e-06 3.119508e-05 -221.80284 0 1615000 -221.80284 -221.80284 4.4542524e-08 4.2503192e-08 9.1196995e-09 8.2004681e-08 -221.80284 0 1615100 -221.80284 -221.80284 -4.2950589e-09 -1.1887426e-09 -6.3562879e-09 -5.340146e-09 -221.80284 0 1615122 -221.80284 -221.80284 -1.8428146e-09 -2.8361585e-09 -4.4720984e-10 -2.2450754e-09 -221.80284 0 Loop time of 9.47546 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 = -221.797167165 -221.802842955 -221.802842955 Force two-norm initial, final = 1.06037 8.29802e-12 Force max component initial, final = 1.00038 6.26485e-12 Final line search alpha, max atom move = 1 6.26485e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2612 | 8.2612 | 8.2612 | 0.0 | 87.19 Neigh | 0.46073 | 0.46073 | 0.46073 | 0.0 | 4.86 Comm | 0.14233 | 0.14233 | 0.14233 | 0.0 | 1.50 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0017631 | 0.0017631 | 0.0017631 | 0.0 | 0.02 Other | | 0.6091 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615122 -221.91269 -221.91269 -115.26976 99.797937 24.480268 -470.08748 -221.91269 0 1615200 -221.91874 -221.91874 7.4906334 3.2408146 -32.513333 51.744419 -221.91874 0 1615300 -221.91907 -221.91907 -2.5853984 13.306086 -10.958758 -10.103523 -221.91907 0 1615400 -221.91909 -221.91909 -1.9554835 -3.0197137 -3.1920072 0.3452703 -221.91909 0 1615500 -221.9191 -221.9191 -0.34296623 -0.35309448 -0.31396129 -0.36184292 -221.9191 0 1615600 -221.9191 -221.9191 -0.1655425 -0.20510985 -0.35757174 0.06605409 -221.9191 0 1615700 -221.9191 -221.9191 -0.024581597 0.083666196 0.0018149217 -0.15922591 -221.9191 0 1615800 -221.9191 -221.9191 -0.12304354 -0.083783244 -0.088175935 -0.19717143 -221.9191 0 1615900 -221.9191 -221.9191 -0.15221802 0.0056123731 -0.10296781 -0.35929862 -221.9191 0 1616000 -221.9191 -221.9191 0.084303449 0.015456791 0.073567876 0.16388568 -221.9191 0 1616100 -221.9191 -221.9191 -0.0018685271 0.082612488 0.020629601 -0.10884767 -221.9191 0 1616200 -221.9191 -221.9191 -0.11164121 -0.10891247 -0.0831477 -0.14286347 -221.9191 0 1616300 -221.9191 -221.9191 -0.00036961704 -0.00152362 0.0074985931 -0.0070838242 -221.9191 0 1616400 -221.9191 -221.9191 -2.7369549e-06 -1.9933614e-05 -1.4681032e-05 2.6403781e-05 -221.9191 0 1616500 -221.9191 -221.9191 -3.9409896e-06 4.4457627e-06 -3.3934832e-06 -1.2875248e-05 -221.9191 0 1616600 -221.9191 -221.9191 -1.533623e-08 -1.4194685e-09 8.0972512e-09 -5.2686474e-08 -221.9191 0 1616624 -221.9191 -221.9191 -1.183668e-09 -2.1746267e-09 1.0477317e-09 -2.4241091e-09 -221.9191 0 Loop time of 15.4448 on 1 procs for 1502 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.912690335 -221.919096656 -221.919096656 Force two-norm initial, final = 1.08949 1.83072e-11 Force max component initial, final = 1.0386 5.35649e-12 Final line search alpha, max atom move = 1 5.35649e-12 Iterations, force evaluations = 1502 3004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.516 | 13.516 | 13.516 | 0.0 | 87.51 Neigh | 0.77503 | 0.77503 | 0.77503 | 0.0 | 5.02 Comm | 0.28542 | 0.28542 | 0.28542 | 0.0 | 1.85 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.0029137 | 0.0029137 | 0.0029137 | 0.0 | 0.02 Other | | 0.8648 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 183 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 : 1616624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616624 -222.02898 -222.02898 -113.69633 85.928522 36.685497 -463.70301 -222.02898 0 1616700 -222.03523 -222.03523 44.971357 41.143832 22.864153 70.906086 -222.03523 0 1616800 -222.03552 -222.03552 -0.21806669 -1.2220089 1.9058776 -1.3380688 -222.03552 0 1616900 -222.03553 -222.03553 -0.5551103 -0.79339712 0.36291128 -1.2348451 -222.03553 0 1617000 -222.03553 -222.03553 -0.27979029 -1.5744183 0.54453794 0.19050948 -222.03553 0 1617100 -222.03553 -222.03553 0.030483802 0.037138288 0.0093327591 0.044980357 -222.03553 0 1617200 -222.03553 -222.03553 -0.043128497 -0.026075272 0.0061498586 -0.10946008 -222.03553 0 1617300 -222.03553 -222.03553 -0.0098622125 -0.034422309 0.014465423 -0.0096297515 -222.03553 0 1617374 -222.03553 -222.03553 1.2626486e-06 -7.4569647e-05 -9.0626221e-05 0.00016898381 -222.03553 0 Loop time of 7.92312 on 1 procs for 750 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.02898445 -222.035530331 -222.035530331 Force two-norm initial, final = 1.07151 5.97611e-07 Force max component initial, final = 1.02409 3.7326e-07 Final line search alpha, max atom move = 1 3.7326e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5672 | 6.5672 | 6.5672 | 0.0 | 82.89 Neigh | 0.74159 | 0.74159 | 0.74159 | 0.0 | 9.36 Comm | 0.1252 | 0.1252 | 0.1252 | 0.0 | 1.58 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.021828 | 0.021828 | 0.021828 | 0.0 | 0.28 Other | | 0.4671 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 156 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 : 1617374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617374 -222.13913 -222.13913 -105.66029 62.25275 52.091201 -431.32481 -222.13913 0 1617400 -222.1441 -222.1441 14.292732 41.901172 22.428737 -21.451711 -222.1441 0 1617500 -222.14467 -222.14467 5.2127656 8.3401334 12.096499 -4.7983355 -222.14467 0 1617600 -222.1447 -222.1447 -4.3631978 -1.018014 -6.2330779 -5.8385014 -222.1447 0 1617700 -222.1447 -222.1447 0.66021587 1.1842031 -2.6688316 3.4652761 -222.1447 0 1617800 -222.1447 -222.1447 0.30366783 0.3979306 0.42056873 0.092504159 -222.1447 0 1617900 -222.1447 -222.1447 0.13278155 0.15745014 -0.05640478 0.29729928 -222.1447 0 1618000 -222.1447 -222.1447 0.13626352 -0.046989603 0.28201242 0.17376773 -222.1447 0 1618100 -222.1447 -222.1447 -0.00035779361 -0.0076988434 -0.041279223 0.047904685 -222.1447 0 1618200 -222.1447 -222.1447 0.038968608 0.065934888 0.021202012 0.029768923 -222.1447 0 1618300 -222.1447 -222.1447 0.0003167868 0.0026938729 0.00079328447 -0.002536797 -222.1447 0 1618400 -222.1447 -222.1447 2.5763268e-05 -4.1792858e-05 0.00022144553 -0.00010236287 -222.1447 0 1618500 -222.1447 -222.1447 -2.4192097e-07 -3.6763961e-07 -4.5308744e-08 -3.1281456e-07 -222.1447 0 1618600 -222.1447 -222.1447 -3.9107678e-09 -1.3398397e-09 -7.5763441e-10 -9.6348293e-09 -222.1447 0 1618700 -222.1447 -222.1447 -4.4556486e-09 7.1948001e-09 -1.0421167e-08 -1.0140579e-08 -222.1447 0 1618704 -222.1447 -222.1447 -2.219521e-09 -2.7375812e-09 -9.6897578e-11 -3.8240842e-09 -222.1447 0 Loop time of 13.7262 on 1 procs for 1330 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.139128282 -222.144701682 -222.144701682 Force two-norm initial, final = 0.994731 1.18016e-11 Force max component initial, final = 0.952221 8.44384e-12 Final line search alpha, max atom move = 1 8.44384e-12 Iterations, force evaluations = 1330 2660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.747 | 11.747 | 11.747 | 0.0 | 85.58 Neigh | 0.62558 | 0.62558 | 0.62558 | 0.0 | 4.56 Comm | 0.43779 | 0.43779 | 0.43779 | 0.0 | 3.19 Output | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.00 Modify | 0.022978 | 0.022978 | 0.022978 | 0.0 | 0.17 Other | | 0.8922 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 172 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 : 1618704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618704 -222.23502 -222.23502 -104.75437 8.8301376 69.076339 -392.16958 -222.23502 0 1618800 -222.23938 -222.23938 -2.6071666 -4.6699048 -3.4296684 0.27807351 -222.23938 0 1618900 -222.23948 -222.23948 0.90783227 0.4002493 1.0656439 1.2576036 -222.23948 0 1619000 -222.23948 -222.23948 -0.14958928 0.14878472 -0.47619746 -0.12135509 -222.23948 0 1619100 -222.23948 -222.23948 0.35150216 0.097564413 0.88218037 0.074761682 -222.23948 0 1619200 -222.23948 -222.23948 0.32556434 0.4662747 0.13946459 0.37095375 -222.23948 0 1619300 -222.23948 -222.23948 -0.01212178 -0.034623685 -0.02252337 0.020781715 -222.23948 0 1619400 -222.23948 -222.23948 -0.0091298858 -0.011279552 -0.0010043408 -0.015105764 -222.23948 0 1619497 -222.23948 -222.23948 -0.0014622723 -0.00087833548 -0.001763446 -0.0017450354 -222.23948 0 Loop time of 8.33619 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.235016804 -222.23948208 -222.23948208 Force two-norm initial, final = 0.901301 5.97466e-06 Force max component initial, final = 0.865512 3.89053e-06 Final line search alpha, max atom move = 1 3.89053e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8657 | 6.8657 | 6.8657 | 0.0 | 82.36 Neigh | 0.5722 | 0.5722 | 0.5722 | 0.0 | 6.86 Comm | 0.31329 | 0.31329 | 0.31329 | 0.0 | 3.76 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0015576 | 0.0015576 | 0.0015576 | 0.0 | 0.02 Other | | 0.5832 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 126 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 : 1619497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619497 -222.31043 -222.31043 -84.735995 -35.0682 88.551207 -307.69099 -222.31043 0 1619500 -222.31084 -222.31084 18.836552 168.50789 -261.90419 149.90596 -222.31084 0 1619600 -222.31319 -222.31319 2.8128899 13.165096 -9.102213 4.3757871 -222.31319 0 1619700 -222.31324 -222.31324 -1.0574113 -0.15050056 3.752475 -6.7742085 -222.31324 0 1619800 -222.31325 -222.31325 1.7420508 -0.43858892 3.2311714 2.4335699 -222.31325 0 1619900 -222.31325 -222.31325 -0.19025167 -0.33538696 0.70167315 -0.93704121 -222.31325 0 1620000 -222.31325 -222.31325 0.068802849 0.090750916 0.19023235 -0.074574724 -222.31325 0 1620100 -222.31325 -222.31325 0.072783515 0.2106846 0.048827491 -0.041161547 -222.31325 0 1620200 -222.31325 -222.31325 0.010051182 0.030133674 -0.0018575084 0.0018773811 -222.31325 0 1620300 -222.31325 -222.31325 9.0560032e-05 0.00045556726 -0.00020820464 2.4317484e-05 -222.31325 0 1620400 -222.31325 -222.31325 9.913297e-06 8.0315417e-05 7.7409515e-05 -0.00012798504 -222.31325 0 1620471 -222.31325 -222.31325 -3.296586e-05 -4.4594271e-05 -4.3567394e-05 -1.0735917e-05 -222.31325 0 Loop time of 10.4716 on 1 procs for 974 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.310433382 -222.313251323 -222.313251323 Force two-norm initial, final = 0.727715 1.42699e-07 Force max component initial, final = 0.678874 9.83683e-08 Final line search alpha, max atom move = 1 9.83683e-08 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4818 | 8.4818 | 8.4818 | 0.0 | 81.00 Neigh | 0.86503 | 0.86503 | 0.86503 | 0.0 | 8.26 Comm | 0.28434 | 0.28434 | 0.28434 | 0.0 | 2.72 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.038494 | 0.038494 | 0.038494 | 0.0 | 0.37 Other | | 0.8016 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 220 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 : 1620471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620471 -222.3604 -222.3604 -61.239536 -84.44543 105.38593 -204.65911 -222.3604 0 1620500 -222.36146 -222.36146 -1.3743434 6.3832576 1.5046502 -12.010938 -222.36146 0 1620600 -222.3616 -222.3616 -0.38698259 -1.0295141 1.4907091 -1.6221428 -222.3616 0 1620700 -222.3616 -222.3616 -0.29606024 -0.15338088 0.97276253 -1.7075624 -222.3616 0 1620800 -222.3616 -222.3616 0.37278209 0.3284026 -0.37248076 1.1624244 -222.3616 0 1620900 -222.3616 -222.3616 0.0097347316 -0.0082217476 -0.033052746 0.070478689 -222.3616 0 1621000 -222.3616 -222.3616 0.014544231 0.016525263 0.017948613 0.0091588163 -222.3616 0 1621100 -222.3616 -222.3616 0.014926479 0.099379385 -0.015431807 -0.039168142 -222.3616 0 1621200 -222.3616 -222.3616 -0.0059618508 -0.010977173 -0.003714391 -0.0031939882 -222.3616 0 1621236 -222.3616 -222.3616 -0.0080274504 -0.0079876192 -0.0088358208 -0.0072589112 -222.3616 0 Loop time of 7.98717 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.36039809 -222.361603377 -222.361603377 Force two-norm initial, final = 0.55041 3.08421e-05 Force max component initial, final = 0.451442 1.94837e-05 Final line search alpha, max atom move = 1 1.94837e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0598 | 7.0598 | 7.0598 | 0.0 | 88.39 Neigh | 0.31567 | 0.31567 | 0.31567 | 0.0 | 3.95 Comm | 0.13621 | 0.13621 | 0.13621 | 0.0 | 1.71 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0014949 | 0.0014949 | 0.0014949 | 0.0 | 0.02 Other | | 0.4738 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1621236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621236 -222.38079 -222.38079 -40.558851 -149.09494 121.9607 -94.542317 -222.38079 0 1621300 -222.38113 -222.38113 1.5221968 -1.5718732 -0.72933309 6.8677967 -222.38113 0 1621400 -222.38114 -222.38114 0.77441068 0.33216728 0.50333346 1.4877313 -222.38114 0 1621500 -222.38114 -222.38114 0.44402845 0.80612419 1.3172411 -0.79127993 -222.38114 0 1621600 -222.38114 -222.38114 -0.2491567 -0.09290845 -0.38012694 -0.2744347 -222.38114 0 1621700 -222.38115 -222.38115 0.050173007 -0.16856562 0.61731903 -0.29823438 -222.38115 0 1621800 -222.38115 -222.38115 -0.017762031 -0.015085329 -0.018455035 -0.019745728 -222.38115 0 1621845 -222.38115 -222.38115 -0.0042639433 -0.0022580288 -0.0057466829 -0.0047871184 -222.38115 0 Loop time of 6.17553 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 = -222.380793532 -222.381145747 -222.381145747 Force two-norm initial, final = 0.475616 1.72874e-05 Force max component initial, final = 0.328826 1.267e-05 Final line search alpha, max atom move = 1 1.267e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4538 | 5.4538 | 5.4538 | 0.0 | 88.31 Neigh | 0.10638 | 0.10638 | 0.10638 | 0.0 | 1.72 Comm | 0.14765 | 0.14765 | 0.14765 | 0.0 | 2.39 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.02 Other | | 0.4663 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 46 Dangerous builds = 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 : 1621845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621845 -222.37233 -222.37233 21.690128 -148.46406 171.45683 42.077616 -222.37233 0 1621900 -222.37251 -222.37251 0.23438424 0.47080161 0.15145238 0.080898738 -222.37251 0 1622000 -222.37251 -222.37251 0.27747053 0.30405762 0.089543143 0.43881084 -222.37251 0 1622100 -222.37251 -222.37251 0.34347629 0.74522801 0.26081588 0.024384984 -222.37251 0 1622200 -222.37251 -222.37251 -0.076433032 -0.047875832 -0.12613037 -0.055292894 -222.37251 0 1622300 -222.37251 -222.37251 0.083763365 0.13298554 0.0966858 0.021618756 -222.37251 0 1622400 -222.37251 -222.37251 -0.0098430602 -0.035724638 -0.0017219424 0.0079173996 -222.37251 0 1622500 -222.37251 -222.37251 0.00028924212 0.0027006854 -0.0010027592 -0.00083019986 -222.37251 0 1622600 -222.37251 -222.37251 0.0013377147 0.0022614813 0.0022601334 -0.00050847076 -222.37251 0 1622700 -222.37251 -222.37251 6.4417403e-09 8.7947342e-09 7.2828701e-10 9.8021996e-09 -222.37251 0 1622800 -222.37251 -222.37251 2.8172661e-09 3.4581892e-09 2.0085223e-09 2.9850869e-09 -222.37251 0 1622885 -222.37251 -222.37251 7.3801426e-10 7.1349789e-10 1.0849052e-09 4.1563965e-10 -222.37251 0 Loop time of 10.3337 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.372330764 -222.372512189 -222.372512189 Force two-norm initial, final = 0.509439 4.18753e-12 Force max component initial, final = 0.378108 2.39192e-12 Final line search alpha, max atom move = 1 2.39192e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3774 | 9.3774 | 9.3774 | 0.0 | 90.75 Neigh | 0.13875 | 0.13875 | 0.13875 | 0.0 | 1.34 Comm | 0.19945 | 0.19945 | 0.19945 | 0.0 | 1.93 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0019853 | 0.0019853 | 0.0019853 | 0.0 | 0.02 Other | | 0.6158 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622885 -222.34031 -222.34031 31.428302 -169.66577 137.35663 126.59405 -222.34031 0 1622900 -222.3408 -222.3408 -19.631132 -35.459844 0.063796733 -23.497348 -222.3408 0 1623000 -222.34088 -222.34088 -0.87627844 -1.5996931 -0.94580877 -0.083333453 -222.34088 0 1623100 -222.34089 -222.34089 0.051389506 0.093968113 0.16982773 -0.10962733 -222.34089 0 1623200 -222.34089 -222.34089 -0.16601625 -0.2329902 -0.13365025 -0.1314083 -222.34089 0 1623300 -222.34089 -222.34089 -0.0076188315 -0.0080156497 -0.02046239 0.0056215453 -222.34089 0 1623400 -222.34089 -222.34089 -8.6031748e-05 -3.6572289e-06 -0.00014208861 -0.00011234941 -222.34089 0 1623500 -222.34089 -222.34089 -6.7152118e-05 -1.0503904e-05 -9.6713478e-05 -9.4238974e-05 -222.34089 0 1623600 -222.34089 -222.34089 -1.9949934e-08 -2.415276e-07 -1.0083091e-07 2.825087e-07 -222.34089 0 1623700 -222.34089 -222.34089 -2.0552742e-09 -3.4959061e-09 -9.1786538e-10 -1.752051e-09 -222.34089 0 1623709 -222.34089 -222.34089 1.1505257e-08 2.7758457e-08 1.2973277e-08 -6.215963e-09 -222.34089 0 Loop time of 8.326 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.340307044 -222.340888043 -222.340888043 Force two-norm initial, final = 0.56078 7.04623e-11 Force max component initial, final = 0.374177 6.12417e-11 Final line search alpha, max atom move = 1 6.12417e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3635 | 7.3635 | 7.3635 | 0.0 | 88.44 Neigh | 0.21134 | 0.21134 | 0.21134 | 0.0 | 2.54 Comm | 0.23361 | 0.23361 | 0.23361 | 0.0 | 2.81 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0015545 | 0.0015545 | 0.0015545 | 0.0 | 0.02 Other | | 0.5157 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 1623709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623709 -222.38412 -222.38412 -57.403546 -8.2316383 7.5120744 -171.49107 -222.38412 0 1623800 -222.38498 -222.38498 -5.5498042 6.7310664 -19.612181 -3.7682976 -222.38498 0 1623900 -222.38502 -222.38502 -1.5128636 -1.3604519 -3.3567922 0.17865329 -222.38502 0 1624000 -222.38502 -222.38502 -0.48847574 -0.62627841 0.50222531 -1.3413741 -222.38502 0 1624100 -222.38502 -222.38502 -0.017587847 0.012370524 -0.00042482435 -0.064709241 -222.38502 0 1624200 -222.38502 -222.38502 0.00035979063 -0.0042463555 0.0024534875 0.0028722399 -222.38502 0 1624268 -222.38502 -222.38502 -0.00041944181 0.0016554703 0.004147003 -0.0070607987 -222.38502 0 Loop time of 6.13632 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.384122815 -222.385020775 -222.385020775 Force two-norm initial, final = 0.389929 1.93866e-05 Force max component initial, final = 0.378232 1.55738e-05 Final line search alpha, max atom move = 1 1.55738e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0716 | 5.0716 | 5.0716 | 0.0 | 82.65 Neigh | 0.53408 | 0.53408 | 0.53408 | 0.0 | 8.70 Comm | 0.12627 | 0.12627 | 0.12627 | 0.0 | 2.06 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.02 Other | | 0.403 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1624268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624268 -222.34317 -222.34317 55.337512 -181.15109 180.95386 166.20977 -222.34317 0 1624300 -222.34404 -222.34404 -4.4971865 4.5246983 -7.8330725 -10.183185 -222.34404 0 1624400 -222.3441 -222.3441 -0.0052674622 0.2290866 0.34781114 -0.59270012 -222.3441 0 1624500 -222.3441 -222.3441 -0.61268464 -0.13207003 -1.0560875 -0.64989642 -222.3441 0 1624600 -222.3441 -222.3441 0.12749341 0.29051675 0.25985244 -0.16788897 -222.3441 0 1624700 -222.3441 -222.3441 -0.017467153 -0.018014131 0.011123678 -0.045511004 -222.3441 0 1624800 -222.3441 -222.3441 0.0021704893 0.0031084975 0.0023856609 0.0010173094 -222.3441 0 1624900 -222.3441 -222.3441 -1.4668725e-05 -5.9203185e-05 8.1708992e-05 -6.6511981e-05 -222.3441 0 1624924 -222.3441 -222.3441 -1.4917668e-05 -1.2093489e-05 -3.3734983e-06 -2.9286017e-05 -222.3441 0 Loop time of 6.70948 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.343166879 -222.344103664 -222.344103664 Force two-norm initial, final = 0.679105 7.03858e-08 Force max component initial, final = 0.399481 6.45794e-08 Final line search alpha, max atom move = 1 6.45794e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8644 | 5.8644 | 5.8644 | 0.0 | 87.40 Neigh | 0.21037 | 0.21037 | 0.21037 | 0.0 | 3.14 Comm | 0.17034 | 0.17034 | 0.17034 | 0.0 | 2.54 Output | 0.020593 | 0.020593 | 0.020593 | 0.0 | 0.31 Modify | 0.0012634 | 0.0012634 | 0.0012634 | 0.0 | 0.02 Other | | 0.4425 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 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 : 1624924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624924 -222.29391 -222.29391 63.757065 -168.52886 142.05418 217.74588 -222.29391 0 1625000 -222.29522 -222.29522 -0.67552527 -6.2376066 4.6396683 -0.42863756 -222.29522 0 1625100 -222.29526 -222.29526 -1.9010292e-05 -0.15033317 -0.50655672 0.65683286 -222.29526 0 1625200 -222.29526 -222.29526 -0.46187981 -0.71204634 -0.33930629 -0.33428681 -222.29526 0 1625300 -222.29526 -222.29526 0.18925833 -1.4741677 0.31701334 1.7249294 -222.29526 0 1625400 -222.29526 -222.29526 -0.043878168 -0.11646287 0.07899968 -0.094171313 -222.29526 0 1625500 -222.29526 -222.29526 -0.0010951369 -0.0006669312 -0.0041183979 0.0014999184 -222.29526 0 1625600 -222.29526 -222.29526 -0.0026893729 -0.0033306038 -0.00094000888 -0.0037975061 -222.29526 0 1625682 -222.29526 -222.29526 1.4900606e-05 1.3583747e-05 7.1942988e-06 2.3923771e-05 -222.29526 0 Loop time of 7.62967 on 1 procs for 758 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.293913993 -222.295258583 -222.295258583 Force two-norm initial, final = 0.691918 1.07354e-07 Force max component initial, final = 0.480245 5.27602e-08 Final line search alpha, max atom move = 1 5.27602e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4953 | 6.4953 | 6.4953 | 0.0 | 85.13 Neigh | 0.26285 | 0.26285 | 0.26285 | 0.0 | 3.45 Comm | 0.12953 | 0.12953 | 0.12953 | 0.0 | 1.70 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.001426 | 0.001426 | 0.001426 | 0.0 | 0.02 Other | | 0.7403 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625682 -222.24341 -222.24341 79.585885 -154.96806 147.49781 246.2279 -222.24341 0 1625700 -222.24469 -222.24469 -0.42613585 -59.473651 40.852067 17.343176 -222.24469 0 1625800 -222.24496 -222.24496 0.90984141 -0.30274646 1.8016716 1.2305991 -222.24496 0 1625900 -222.24496 -222.24496 0.18876234 0.020384953 0.17669473 0.36920733 -222.24496 0 1626000 -222.24496 -222.24496 -0.049086548 0.063688715 -0.052594289 -0.15835407 -222.24496 0 1626100 -222.24496 -222.24496 0.0030011789 -0.001883578 0.00033791207 0.010549203 -222.24496 0 1626200 -222.24496 -222.24496 0.0016721081 0.0029405079 0.0037734543 -0.0016976378 -222.24496 0 1626300 -222.24496 -222.24496 2.1962792e-05 3.6663128e-05 -2.0624426e-06 3.1287692e-05 -222.24496 0 1626400 -222.24496 -222.24496 5.6506727e-08 -8.9320965e-09 -3.6554825e-08 2.150071e-07 -222.24496 0 1626500 -222.24496 -222.24496 4.4888434e-09 2.7241237e-09 5.6151653e-09 5.1272413e-09 -222.24496 0 1626579 -222.24496 -222.24496 2.3456869e-09 1.6113417e-09 -3.5195095e-10 5.7776701e-09 -222.24496 0 Loop time of 9.09389 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.243410093 -222.244961216 -222.244961216 Force two-norm initial, final = 0.728724 1.35951e-11 Force max component initial, final = 0.543148 1.2744e-11 Final line search alpha, max atom move = 1 1.2744e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9054 | 7.9054 | 7.9054 | 0.0 | 86.93 Neigh | 0.33843 | 0.33843 | 0.33843 | 0.0 | 3.72 Comm | 0.22082 | 0.22082 | 0.22082 | 0.0 | 2.43 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.02214 | 0.02214 | 0.02214 | 0.0 | 0.24 Other | | 0.6069 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 1626579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626579 -222.19732 -222.19732 62.055598 -140.90696 117.05567 210.01809 -222.19732 0 1626600 -222.19837 -222.19837 -3.0943188 -1.3163093 -1.7987277 -6.1679194 -222.19837 0 1626700 -222.19853 -222.19853 -0.71558379 -0.082364321 -0.62637283 -1.4380142 -222.19853 0 1626800 -222.19853 -222.19853 -0.38947323 -0.28944094 -0.43455477 -0.44442398 -222.19853 0 1626900 -222.19853 -222.19853 -0.54812901 -0.31851045 -0.78376967 -0.5421069 -222.19853 0 1627000 -222.19853 -222.19853 0.021740403 0.043571274 0.037268572 -0.015618637 -222.19853 0 1627087 -222.19853 -222.19853 0.0017217846 0.0025372616 -0.00083783167 0.0034659239 -222.19853 0 Loop time of 5.24889 on 1 procs for 508 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.197324098 -222.198528383 -222.198528383 Force two-norm initial, final = 0.623617 2.13836e-05 Force max component initial, final = 0.463365 7.64638e-06 Final line search alpha, max atom move = 1 7.64638e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3964 | 4.3964 | 4.3964 | 0.0 | 83.76 Neigh | 0.25322 | 0.25322 | 0.25322 | 0.0 | 4.82 Comm | 0.18082 | 0.18082 | 0.18082 | 0.0 | 3.44 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.02 Other | | 0.4173 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 1627087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627087 -222.159 -222.159 40.546376 -110.66492 75.091036 157.21301 -222.159 0 1627100 -222.15959 -222.15959 -7.4779664 -23.416197 -7.0011876 7.9834858 -222.15959 0 1627200 -222.15971 -222.15971 -3.3591942 -3.1244967 -4.8192829 -2.1338031 -222.15971 0 1627300 -222.15972 -222.15972 0.14314946 0.11512211 0.23817875 0.076147536 -222.15972 0 1627400 -222.15972 -222.15972 0.37003634 0.054337016 0.72091037 0.33486164 -222.15972 0 1627500 -222.15972 -222.15972 -0.023019777 -0.023263286 -0.010845588 -0.034950458 -222.15972 0 1627600 -222.15972 -222.15972 -0.01563979 -0.0048657546 -0.0283116 -0.013742017 -222.15972 0 1627700 -222.15972 -222.15972 -0.0007204466 -0.0055002095 0.00047222821 0.0028666414 -222.15972 0 1627800 -222.15972 -222.15972 -1.5752063e-06 2.4657478e-05 5.4127453e-05 -8.351055e-05 -222.15972 0 1627808 -222.15972 -222.15972 2.0756109e-06 9.8653537e-06 -4.1298293e-06 4.9130844e-07 -222.15972 0 Loop time of 7.57318 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.158996946 -222.159723915 -222.159723915 Force two-norm initial, final = 0.463078 8.06413e-08 Force max component initial, final = 0.346915 2.17753e-08 Final line search alpha, max atom move = 1 2.17753e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5006 | 6.5006 | 6.5006 | 0.0 | 85.84 Neigh | 0.3539 | 0.3539 | 0.3539 | 0.0 | 4.67 Comm | 0.19588 | 0.19588 | 0.19588 | 0.0 | 2.59 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.021818 | 0.021818 | 0.021818 | 0.0 | 0.29 Other | | 0.5008 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1627808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627808 -222.13186 -222.13186 49.371421 -51.502332 64.513275 135.10332 -222.13186 0 1627900 -222.1323 -222.1323 -4.8401463 -0.030763881 -9.8207623 -4.6689128 -222.1323 0 1628000 -222.13232 -222.13232 0.019976589 0.18677269 -0.045089203 -0.081753718 -222.13232 0 1628100 -222.13232 -222.13232 -0.15564813 -0.59139909 -0.2884166 0.4128713 -222.13232 0 1628200 -222.13232 -222.13232 0.018302412 0.0085121093 0.027094551 0.019300575 -222.13232 0 1628300 -222.13232 -222.13232 0.0082095144 0.009966244 0.0068910566 0.0077712425 -222.13232 0 1628400 -222.13232 -222.13232 0.00061577552 0.0011046931 0.00022337522 0.00051925825 -222.13232 0 1628492 -222.13232 -222.13232 4.7715701e-06 2.9052615e-05 -1.3760082e-05 -9.7782231e-07 -222.13232 0 Loop time of 6.95104 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.131859625 -222.132317079 -222.132317079 Force two-norm initial, final = 0.355199 7.47537e-08 Force max component initial, final = 0.298158 6.4129e-08 Final line search alpha, max atom move = 1 6.4129e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1793 | 6.1793 | 6.1793 | 0.0 | 88.90 Neigh | 0.20959 | 0.20959 | 0.20959 | 0.0 | 3.02 Comm | 0.12638 | 0.12638 | 0.12638 | 0.0 | 1.82 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.02 Other | | 0.4342 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1628492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628492 -222.11854 -222.11854 34.740812 -15.855889 38.954404 81.123921 -222.11854 0 1628500 -222.11865 -222.11865 -13.257597 -4.0323223 -20.738801 -15.001667 -222.11865 0 1628600 -222.11871 -222.11871 1.1633506 -1.2488538 2.7752976 1.963608 -222.11871 0 1628700 -222.11872 -222.11872 0.00014032737 0.14083824 -0.122318 -0.018099258 -222.11872 0 1628800 -222.11872 -222.11872 -0.010762396 -0.00065664175 0.010993354 -0.042623901 -222.11872 0 1628808 -222.11872 -222.11872 -0.0037751704 -0.0044673971 -0.0071901145 0.00033200054 -222.11872 0 Loop time of 3.29861 on 1 procs for 316 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.118539315 -222.118716955 -222.118716955 Force two-norm initial, final = 0.205209 3.35159e-05 Force max component initial, final = 0.179054 1.58707e-05 Final line search alpha, max atom move = 1 1.58707e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8671 | 2.8671 | 2.8671 | 0.0 | 86.92 Neigh | 0.088278 | 0.088278 | 0.088278 | 0.0 | 2.68 Comm | 0.071049 | 0.071049 | 0.071049 | 0.0 | 2.15 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.00 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.02 Other | | 0.2715 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1628808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628808 -222.11859 -222.11859 0.12420837 -2.9928483 1.4619347 1.9035387 -222.11859 0 1628900 -222.1186 -222.1186 -0.24696812 -0.81869711 1.0228571 -0.94506435 -222.1186 0 1629000 -222.1186 -222.1186 -0.028225532 -0.060368173 -0.13811817 0.11380975 -222.1186 0 1629100 -222.1186 -222.1186 0.051479673 0.030868757 0.07233448 0.051235782 -222.1186 0 1629200 -222.1186 -222.1186 0.00030859627 -0.011407237 -0.011053349 0.023386374 -222.1186 0 1629300 -222.1186 -222.1186 -9.4882273e-07 -2.2570173e-06 7.1399058e-07 -1.3034415e-06 -222.1186 0 1629400 -222.1186 -222.1186 -4.6902138e-07 -2.1519344e-07 -6.1160699e-07 -5.8026372e-07 -222.1186 0 1629416 -222.1186 -222.1186 -9.1362273e-10 3.9753303e-09 3.6655475e-09 -1.0381746e-08 -222.1186 0 Loop time of 6.00201 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.118588386 -222.118595516 -222.118595516 Force two-norm initial, final = 0.0119858 4.80938e-11 Force max component initial, final = 0.00660631 2.29163e-11 Final line search alpha, max atom move = 1 2.29163e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4178 | 5.4178 | 5.4178 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11261 | 0.11261 | 0.11261 | 0.0 | 1.88 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.02 Other | | 0.4703 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1629416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629416 -222.13164 -222.13164 -20.203812 23.953435 -29.242726 -55.322146 -222.13164 0 1629500 -222.13173 -222.13173 0.07669457 0.77296924 0.99401873 -1.5369043 -222.13173 0 1629600 -222.13174 -222.13174 -0.078028156 -0.036917557 0.27244338 -0.46961029 -222.13174 0 1629700 -222.13174 -222.13174 -0.0039588146 -0.020431843 0.0056171896 0.0029382096 -222.13174 0 1629800 -222.13174 -222.13174 -0.0038548567 0.0032973802 -0.002913695 -0.011948255 -222.13174 0 1629900 -222.13174 -222.13174 -9.4090479e-06 -9.918651e-06 -8.3963444e-06 -9.9121483e-06 -222.13174 0 1630000 -222.13174 -222.13174 -9.075627e-09 -3.685379e-08 -1.4973402e-08 2.4600312e-08 -222.13174 0 1630100 -222.13174 -222.13174 -1.7356376e-09 -2.1415006e-09 -3.6057018e-09 5.4028961e-10 -222.13174 0 1630200 -222.13174 -222.13174 7.2683928e-09 -2.8934618e-09 1.3402431e-08 1.1296209e-08 -222.13174 0 1630242 -222.13174 -222.13174 -8.82178e-10 -3.5578912e-09 4.5654622e-10 4.5481096e-10 -222.13174 0 Loop time of 8.25877 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 = -222.131640246 -222.1317356 -222.1317356 Force two-norm initial, final = 0.150869 8.11558e-12 Force max component initial, final = 0.122116 7.85287e-12 Final line search alpha, max atom move = 1 7.85287e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2701 | 7.2701 | 7.2701 | 0.0 | 88.03 Neigh | 0.20947 | 0.20947 | 0.20947 | 0.0 | 2.54 Comm | 0.11041 | 0.11041 | 0.11041 | 0.0 | 1.34 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.042376 | 0.042376 | 0.042376 | 0.0 | 0.51 Other | | 0.6261 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1630242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630242 -222.15772 -222.15772 -33.549039 59.013805 -53.286312 -106.37461 -222.15772 0 1630300 -222.15803 -222.15803 3.9589521 7.1490629 -4.4289261 9.1567196 -222.15803 0 1630400 -222.15805 -222.15805 0.095558921 0.012173439 -0.040590711 0.31509403 -222.15805 0 1630500 -222.15805 -222.15805 0.040672696 0.038058649 0.050010404 0.033949034 -222.15805 0 1630562 -222.15805 -222.15805 0.01595086 0.02150884 0.002819772 0.023523968 -222.15805 0 Loop time of 3.53312 on 1 procs for 320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.157716825 -222.158051828 -222.158051828 Force two-norm initial, final = 0.298389 7.10122e-05 Force max component initial, final = 0.234795 5.19245e-05 Final line search alpha, max atom move = 1 5.19245e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7726 | 2.7726 | 2.7726 | 0.0 | 78.47 Neigh | 0.42239 | 0.42239 | 0.42239 | 0.0 | 11.96 Comm | 0.033396 | 0.033396 | 0.033396 | 0.0 | 0.95 Output | 0.020475 | 0.020475 | 0.020475 | 0.0 | 0.58 Modify | 0.021003 | 0.021003 | 0.021003 | 0.0 | 0.59 Other | | 0.2632 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1630562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630562 -222.19471 -222.19471 -37.421526 102.86189 -68.398502 -146.72797 -222.19471 0 1630600 -222.19534 -222.19534 0.51844707 2.7375983 -2.9137576 1.7315005 -222.19534 0 1630700 -222.19537 -222.19537 -0.65798299 0.01761854 -0.91647983 -1.0750877 -222.19537 0 1630800 -222.19537 -222.19537 0.052181669 0.34129076 -0.6085534 0.42380765 -222.19537 0 1630900 -222.19537 -222.19537 -0.083368859 -0.5614067 0.21135178 0.099948341 -222.19537 0 1631000 -222.19537 -222.19537 0.005719022 -0.0056852333 -0.00079812133 0.023640421 -222.19537 0 1631100 -222.19537 -222.19537 -1.9741537e-05 0.00054670854 -0.00074342809 0.00013749493 -222.19537 0 1631123 -222.19537 -222.19537 -6.0456616e-05 8.671877e-05 -0.00011434027 -0.00015374835 -222.19537 0 Loop time of 5.70258 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.194712647 -222.195366527 -222.195366527 Force two-norm initial, final = 0.430334 1.36702e-06 Force max component initial, final = 0.323836 3.83261e-07 Final line search alpha, max atom move = 1 3.83261e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0144 | 5.0144 | 5.0144 | 0.0 | 87.93 Neigh | 0.16279 | 0.16279 | 0.16279 | 0.0 | 2.85 Comm | 0.10083 | 0.10083 | 0.10083 | 0.0 | 1.77 Output | 0.020529 | 0.020529 | 0.020529 | 0.0 | 0.36 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.02 Other | | 0.403 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 44 Dangerous builds = 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 : 1631123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631123 -222.23962 -222.23962 -44.796397 132.61418 -89.165557 -177.83782 -222.23962 0 1631200 -222.24058 -222.24058 2.1738467 1.4619156 5.3338951 -0.27427068 -222.24058 0 1631300 -222.2406 -222.2406 0.12512106 0.069319757 -0.059183278 0.36522669 -222.2406 0 1631400 -222.2406 -222.2406 0.040305332 0.1746103 -0.004684366 -0.049009938 -222.2406 0 1631500 -222.2406 -222.2406 0.054702589 0.20939047 -0.38965994 0.34437724 -222.2406 0 1631600 -222.2406 -222.2406 -0.00066931238 -0.0068436177 0.0060704891 -0.0012348086 -222.2406 0 1631700 -222.2406 -222.2406 -0.00059857957 -0.0012107796 -0.00061294638 2.7987269e-05 -222.2406 0 1631800 -222.2406 -222.2406 -2.4007831e-07 2.976828e-07 -2.0548904e-06 1.0369726e-06 -222.2406 0 1631900 -222.2406 -222.2406 9.6084407e-09 -5.3803192e-08 -1.252033e-07 2.0783181e-07 -222.2406 0 1632000 -222.2406 -222.2406 6.5490456e-09 6.973993e-09 5.2810668e-09 7.3920769e-09 -222.2406 0 1632008 -222.2406 -222.2406 2.4741734e-10 1.6728282e-08 -1.2958834e-08 -3.027196e-09 -222.2406 0 Loop time of 8.88379 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.239618388 -222.240600908 -222.240600908 Force two-norm initial, final = 0.535995 4.73406e-11 Force max component initial, final = 0.392457 3.69043e-11 Final line search alpha, max atom move = 1 3.69043e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.799 | 7.799 | 7.799 | 0.0 | 87.79 Neigh | 0.29532 | 0.29532 | 0.29532 | 0.0 | 3.32 Comm | 0.29324 | 0.29324 | 0.29324 | 0.0 | 3.30 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 0.02 Other | | 0.4943 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632008 -222.28849 -222.28849 -34.234148 177.24373 -107.83788 -172.10829 -222.28849 0 1632100 -222.28957 -222.28957 -2.0652173 -1.0386618 -1.4250517 -3.7319384 -222.28957 0 1632200 -222.28959 -222.28959 -0.28151716 2.2372137 -1.7832776 -1.2984876 -222.28959 0 1632300 -222.28959 -222.28959 -0.038098521 -0.4707629 0.19603621 0.16043113 -222.28959 0 1632400 -222.28959 -222.28959 0.037155696 -0.18858727 0.36594181 -0.065887452 -222.28959 0 1632500 -222.28959 -222.28959 0.059293366 0.17745784 -0.12101885 0.12144111 -222.28959 0 1632600 -222.28959 -222.28959 0.020088532 -0.0099753071 0.0014344219 0.068806482 -222.28959 0 1632700 -222.28959 -222.28959 -0.0024109805 0.0026761143 -0.0035395147 -0.0063695411 -222.28959 0 1632800 -222.28959 -222.28959 -2.1340777e-06 -1.2839871e-05 1.5260652e-05 -8.8230147e-06 -222.28959 0 1632900 -222.28959 -222.28959 -5.1860213e-07 6.0006417e-07 -6.010633e-06 3.8547624e-06 -222.28959 0 1633000 -222.28959 -222.28959 -1.3417795e-08 -1.1491294e-08 -1.2207421e-08 -1.6554668e-08 -222.28959 0 1633100 -222.28959 -222.28959 1.2379913e-10 -5.9478729e-10 -1.7563788e-09 2.7225634e-09 -222.28959 0 Loop time of 11.0935 on 1 procs for 1092 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.288491354 -222.289586586 -222.289586586 Force two-norm initial, final = 0.60321 8.5376e-12 Force max component initial, final = 0.391099 6.00807e-12 Final line search alpha, max atom move = 1 6.00807e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7505 | 9.7505 | 9.7505 | 0.0 | 87.89 Neigh | 0.47717 | 0.47717 | 0.47717 | 0.0 | 4.30 Comm | 0.32235 | 0.32235 | 0.32235 | 0.0 | 2.91 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0020895 | 0.0020895 | 0.0020895 | 0.0 | 0.02 Other | | 0.5411 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1633100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633100 -222.33663 -222.33663 -26.154671 197.29559 -110.50581 -165.2538 -222.33663 0 1633200 -222.33766 -222.33766 1.1294262 0.42317715 2.3049037 0.66019769 -222.33766 0 1633300 -222.33767 -222.33767 0.085073058 0.10853929 0.81166003 -0.66498014 -222.33767 0 1633400 -222.33767 -222.33767 0.036675288 -0.13045374 0.14240486 0.098074747 -222.33767 0 1633500 -222.33767 -222.33767 0.080516694 0.070857922 0.12624889 0.044443273 -222.33767 0 1633569 -222.33767 -222.33767 -0.0021123424 0.0023486834 -0.0070307757 -0.0016549349 -222.33767 0 Loop time of 5.00772 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.336627377 -222.337671665 -222.337671665 Force two-norm initial, final = 0.625505 2.0282e-05 Force max component initial, final = 0.435289 1.55138e-05 Final line search alpha, max atom move = 1 1.55138e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.258 | 4.258 | 4.258 | 0.0 | 85.03 Neigh | 0.30584 | 0.30584 | 0.30584 | 0.0 | 6.11 Comm | 0.12016 | 0.12016 | 0.12016 | 0.0 | 2.40 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.02 Other | | 0.3227 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633569 -222.37834 -222.37834 -54.17951 178.02515 -175.93141 -164.63228 -222.37834 0 1633600 -222.37925 -222.37925 -0.47840085 -12.462017 -5.3933243 16.420139 -222.37925 0 1633700 -222.37932 -222.37932 0.21593377 0.60810206 1.6290592 -1.5893599 -222.37932 0 1633800 -222.37933 -222.37933 -0.76830919 -0.035057987 -1.1258485 -1.1440211 -222.37933 0 1633900 -222.37933 -222.37933 -0.40496597 -0.9463173 0.14304938 -0.41162998 -222.37933 0 1634000 -222.37933 -222.37933 0.012895021 0.017469972 0.0097740422 0.011441049 -222.37933 0 1634100 -222.37933 -222.37933 4.9435019e-05 7.5086155e-05 3.6224917e-05 3.6993987e-05 -222.37933 0 1634113 -222.37933 -222.37933 -0.00022615234 0.0014467601 -0.0034740504 0.0013488333 -222.37933 0 Loop time of 5.73477 on 1 procs for 544 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.378344694 -222.379329547 -222.379329547 Force two-norm initial, final = 0.666781 8.90972e-06 Force max component initial, final = 0.392745 7.6654e-06 Final line search alpha, max atom move = 1 7.6654e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5759 | 4.5759 | 4.5759 | 0.0 | 79.79 Neigh | 0.35301 | 0.35301 | 0.35301 | 0.0 | 6.16 Comm | 0.14319 | 0.14319 | 0.14319 | 0.0 | 2.50 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.02 Other | | 0.6614 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1634113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634113 -222.40544 -222.40544 -39.457152 166.29823 -162.74854 -121.92114 -222.40544 0 1634200 -222.40597 -222.40597 -1.0839518 0.98828814 -3.6030261 -0.63711736 -222.40597 0 1634300 -222.40597 -222.40597 -0.69219729 -0.15036323 -0.5359529 -1.3902757 -222.40597 0 1634400 -222.40597 -222.40597 -0.5656043 -2.170876 1.468595 -0.99453185 -222.40597 0 1634500 -222.40597 -222.40597 0.15823796 -1.3220941 1.4432764 0.3535316 -222.40597 0 1634600 -222.40597 -222.40597 -0.003788153 0.0024847057 -0.0018963396 -0.011952825 -222.40597 0 1634700 -222.40597 -222.40597 -0.00067611439 -0.00035739027 -0.00071212565 -0.00095882725 -222.40597 0 1634800 -222.40597 -222.40597 -1.2294386e-05 4.4449911e-05 -5.3231703e-05 -2.8101366e-05 -222.40597 0 1634842 -222.40597 -222.40597 -8.6769828e-07 9.5581931e-08 1.3823837e-06 -4.0810605e-06 -222.40597 0 Loop time of 7.61435 on 1 procs for 729 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 = -222.405435506 -222.405970947 -222.405970947 Force two-norm initial, final = 0.582441 1.29477e-08 Force max component initial, final = 0.366818 9.00235e-09 Final line search alpha, max atom move = 1 9.00235e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7575 | 6.7575 | 6.7575 | 0.0 | 88.75 Neigh | 0.14973 | 0.14973 | 0.14973 | 0.0 | 1.97 Comm | 0.091608 | 0.091608 | 0.091608 | 0.0 | 1.20 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.017707 | 0.017707 | 0.017707 | 0.0 | 0.23 Other | | 0.5976 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 44 Dangerous builds = 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 : 1634842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634842 -222.40926 -222.40926 11.00463 161.29204 -133.84837 5.5702194 -222.40926 0 1634900 -222.40939 -222.40939 -3.3841246 -1.9219847 -5.9251749 -2.3052143 -222.40939 0 1635000 -222.40939 -222.40939 -2.3859926 -0.83705263 -2.1958523 -4.1250729 -222.40939 0 1635100 -222.4094 -222.4094 0.058192977 0.14214522 0.17526008 -0.14282637 -222.4094 0 1635200 -222.4094 -222.4094 0.02723881 0.1174194 0.24858094 -0.28428391 -222.4094 0 1635300 -222.4094 -222.4094 0.00074329243 0.011546364 -0.016665549 0.0073490622 -222.4094 0 1635400 -222.4094 -222.4094 -0.0011192139 0.015218129 0.01483077 -0.033406542 -222.4094 0 1635500 -222.4094 -222.4094 -2.311763e-05 -3.2552164e-05 -1.0690044e-05 -2.6110682e-05 -222.4094 0 1635600 -222.4094 -222.4094 -5.1350327e-08 -3.3031486e-06 3.128738e-06 2.0359657e-08 -222.4094 0 1635677 -222.4094 -222.4094 1.1836791e-09 4.1713225e-10 1.9022973e-09 1.2316077e-09 -222.4094 0 Loop time of 8.83177 on 1 procs for 835 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 = -222.409258815 -222.409396884 -222.409396884 Force two-norm initial, final = 0.462839 7.191e-12 Force max component initial, final = 0.355741 4.19683e-12 Final line search alpha, max atom move = 1 4.19683e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6488 | 7.6488 | 7.6488 | 0.0 | 86.61 Neigh | 0.20067 | 0.20067 | 0.20067 | 0.0 | 2.27 Comm | 0.17777 | 0.17777 | 0.17777 | 0.0 | 2.01 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.02293 | 0.02293 | 0.02293 | 0.0 | 0.26 Other | | 0.7813 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1635677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635677 -222.38503 -222.38503 31.354028 124.59559 -125.11152 94.578019 -222.38503 0 1635700 -222.38534 -222.38534 1.5304177 1.2154378 1.8731598 1.5026555 -222.38534 0 1635800 -222.38537 -222.38537 -0.27130773 -0.094077083 -0.38671446 -0.33313165 -222.38537 0 1635900 -222.38537 -222.38537 -0.37246958 0.044096158 -0.63162189 -0.52988301 -222.38537 0 1636000 -222.38537 -222.38537 -0.20434654 -0.45704694 -0.14362571 -0.012366975 -222.38537 0 1636100 -222.38537 -222.38537 -0.11864561 -0.021113237 -0.18218472 -0.15263886 -222.38537 0 1636200 -222.38537 -222.38537 -0.0090611092 0.0028863153 -0.011644996 -0.018424647 -222.38537 0 1636300 -222.38537 -222.38537 -0.001857811 -0.0068600038 -0.00017955314 0.0014661239 -222.38537 0 1636400 -222.38537 -222.38537 -1.203378e-05 1.1359671e-05 7.1054595e-06 -5.4566471e-05 -222.38537 0 1636500 -222.38537 -222.38537 -2.7995433e-09 4.08431e-08 -4.222144e-08 -7.0202895e-09 -222.38537 0 1636600 -222.38537 -222.38537 -2.0862353e-09 -5.8543452e-09 -2.3471561e-09 1.9427955e-09 -222.38537 0 1636700 -222.38537 -222.38537 -4.0317169e-10 -1.7398965e-09 5.4244855e-10 -1.2067098e-11 -222.38537 0 1636774 -222.38537 -222.38537 8.137379e-10 -2.246048e-10 1.3443153e-09 1.3215032e-09 -222.38537 0 Loop time of 11.428 on 1 procs for 1097 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 = -222.38502949 -222.385369451 -222.385369451 Force two-norm initial, final = 0.445016 4.50137e-12 Force max component initial, final = 0.275949 2.96595e-12 Final line search alpha, max atom move = 1 2.96595e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.227 | 10.227 | 10.227 | 0.0 | 89.49 Neigh | 0.10557 | 0.10557 | 0.10557 | 0.0 | 0.92 Comm | 0.37115 | 0.37115 | 0.37115 | 0.0 | 3.25 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.002202 | 0.002202 | 0.002202 | 0.0 | 0.02 Other | | 0.7212 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1636774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636774 -222.3315 -222.3315 39.528403 55.45764 -126.1121 189.23967 -222.3315 0 1636800 -222.33261 -222.33261 1.6150211 2.1593442 1.0936101 1.592109 -222.33261 0 1636900 -222.33275 -222.33275 0.35697825 -1.4605865 3.9825529 -1.4510316 -222.33275 0 1637000 -222.33275 -222.33275 -0.056817295 -1.57003 0.27098139 1.1285967 -222.33275 0 1637100 -222.33275 -222.33275 -0.67986232 -0.34736011 -0.66204895 -1.0301779 -222.33275 0 1637200 -222.33275 -222.33275 0.23730934 0.26183332 0.16190156 0.28819314 -222.33275 0 1637300 -222.33275 -222.33275 0.24744381 0.24738881 0.054294432 0.44064819 -222.33275 0 1637400 -222.33275 -222.33275 0.032565412 0.02875429 0.036717951 0.032223993 -222.33275 0 1637500 -222.33275 -222.33275 -0.0671801 -0.072768048 -0.082772886 -0.045999365 -222.33275 0 1637600 -222.33275 -222.33275 0.00027047556 0.00029908384 0.00018635412 0.00032598874 -222.33275 0 1637700 -222.33275 -222.33275 -4.9560679e-07 -8.9682917e-07 2.592506e-07 -8.4924181e-07 -222.33275 0 1637800 -222.33275 -222.33275 2.39483e-07 -1.4686841e-06 6.7535609e-07 1.511777e-06 -222.33275 0 1637900 -222.33275 -222.33275 -1.7780183e-09 -3.9811459e-10 -1.2337758e-08 7.4018172e-09 -222.33275 0 1637959 -222.33275 -222.33275 3.1241169e-09 4.3223591e-10 3.931709e-09 5.0084057e-09 -222.33275 0 Loop time of 12.583 on 1 procs for 1185 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 = -222.331495934 -222.332753632 -222.332753632 Force two-norm initial, final = 0.528426 1.55626e-11 Force max component initial, final = 0.417423 1.10463e-11 Final line search alpha, max atom move = 1 1.10463e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.22 | 11.22 | 11.22 | 0.0 | 89.17 Neigh | 0.28676 | 0.28676 | 0.28676 | 0.0 | 2.28 Comm | 0.1846 | 0.1846 | 0.1846 | 0.0 | 1.47 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.0024092 | 0.0024092 | 0.0024092 | 0.0 | 0.02 Other | | 0.8891 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637959 -222.25113 -222.25113 80.542614 24.287797 -107.65817 324.99821 -222.25113 0 1638000 -222.25397 -222.25397 6.076231 14.294494 -0.87721842 4.8114175 -222.25397 0 1638100 -222.25418 -222.25418 1.2029837 -0.73643034 0.64609434 3.6992872 -222.25418 0 1638200 -222.25419 -222.25419 -1.0150269 -0.39136011 -1.9402682 -0.71345249 -222.25419 0 1638300 -222.25419 -222.25419 -0.024247255 0.12701606 -0.093907818 -0.10585 -222.25419 0 1638400 -222.25419 -222.25419 0.13117036 0.14990151 0.088072258 0.15553731 -222.25419 0 1638500 -222.25419 -222.25419 -0.013206089 0.010721883 -0.050631518 0.00029136903 -222.25419 0 1638600 -222.25419 -222.25419 -0.022151867 0.00093322489 -0.057561459 -0.0098273665 -222.25419 0 1638700 -222.25419 -222.25419 -0.077537721 -0.014895314 -0.2131147 -0.0046031538 -222.25419 0 1638800 -222.25419 -222.25419 0.00046480989 -0.0020800458 -0.0040834348 0.0075579103 -222.25419 0 1638900 -222.25419 -222.25419 0.00011531958 0.00033810266 0.0001975623 -0.00018970623 -222.25419 0 1638934 -222.25419 -222.25419 8.3948477e-07 7.9171194e-08 -4.093511e-06 6.5327941e-06 -222.25419 0 Loop time of 10.5302 on 1 procs for 975 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.251125859 -222.254193228 -222.254193228 Force two-norm initial, final = 0.777182 2.90401e-08 Force max component initial, final = 0.71696 1.44093e-08 Final line search alpha, max atom move = 1 1.44093e-08 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8577 | 8.8577 | 8.8577 | 0.0 | 84.12 Neigh | 0.45218 | 0.45218 | 0.45218 | 0.0 | 4.29 Comm | 0.28366 | 0.28366 | 0.28366 | 0.0 | 2.69 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0021415 | 0.0021415 | 0.0021415 | 0.0 | 0.02 Other | | 0.9342 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1638934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638934 -222.14926 -222.14926 104.30877 -22.230952 -87.960542 423.1178 -222.14926 0 1639000 -222.15406 -222.15406 -2.3035175 -4.733688 5.3695635 -7.546428 -222.15406 0 1639100 -222.15421 -222.15421 -1.0716231 -0.51539395 -1.2656387 -1.4338368 -222.15421 0 1639200 -222.15422 -222.15422 -0.30876787 0.23162181 -0.38558219 -0.77234322 -222.15422 0 1639300 -222.15422 -222.15422 -0.12198858 -0.077106073 0.12243117 -0.41129084 -222.15422 0 1639400 -222.15422 -222.15422 -0.052467376 -0.068305585 0.059499519 -0.14859606 -222.15422 0 1639500 -222.15422 -222.15422 -0.04488435 0.26987021 -0.34526123 -0.059262034 -222.15422 0 1639600 -222.15422 -222.15422 0.026988537 0.028898068 -0.041697259 0.093764803 -222.15422 0 1639700 -222.15422 -222.15422 -0.0083440778 -0.0038750236 -0.011420094 -0.0097371161 -222.15422 0 1639751 -222.15422 -222.15422 4.5552852e-05 -4.6265462e-06 -4.70293e-05 0.0001883144 -222.15422 0 Loop time of 8.86931 on 1 procs for 817 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 = -222.149258721 -222.154221164 -222.154221164 Force two-norm initial, final = 0.980967 4.35738e-07 Force max component initial, final = 0.933604 4.15435e-07 Final line search alpha, max atom move = 1 4.15435e-07 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5913 | 7.5913 | 7.5913 | 0.0 | 85.59 Neigh | 0.305 | 0.305 | 0.305 | 0.0 | 3.44 Comm | 0.13876 | 0.13876 | 0.13876 | 0.0 | 1.56 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.022077 | 0.022077 | 0.022077 | 0.0 | 0.25 Other | | 0.8119 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639751 -222.03323 -222.03323 121.67457 -60.719568 -67.695061 493.43833 -222.03323 0 1639800 -222.03945 -222.03945 4.7577246 10.696656 0.17576094 3.4007569 -222.03945 0 1639900 -222.0397 -222.0397 1.3869983 1.2719802 1.2491835 1.6398313 -222.0397 0 1640000 -222.03972 -222.03972 0.25629188 0.47322483 -0.030983092 0.32663391 -222.03972 0 1640100 -222.03972 -222.03972 -0.084369617 -0.17103056 -0.0088594449 -0.073218843 -222.03972 0 1640200 -222.03972 -222.03972 -0.0013543805 0.0062471359 -0.0059330546 -0.0043772226 -222.03972 0 1640300 -222.03972 -222.03972 5.3815156e-07 -3.1092169e-07 -3.788707e-08 1.9632634e-06 -222.03972 0 1640400 -222.03972 -222.03972 1.7468552e-09 3.924037e-08 -2.811381e-08 -5.8859947e-09 -222.03972 0 1640412 -222.03972 -222.03972 3.1219033e-08 6.1556289e-08 3.8411889e-08 -6.3110801e-09 -222.03972 0 Loop time of 7.36615 on 1 procs for 661 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.033228544 -222.039715664 -222.039715664 Force two-norm initial, final = 1.13726 1.66177e-10 Force max component initial, final = 1.08906 1.35927e-10 Final line search alpha, max atom move = 1 1.35927e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4186 | 6.4186 | 6.4186 | 0.0 | 87.14 Neigh | 0.35142 | 0.35142 | 0.35142 | 0.0 | 4.77 Comm | 0.1619 | 0.1619 | 0.1619 | 0.0 | 2.20 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.0013161 | 0.0013161 | 0.0013161 | 0.0 | 0.02 Other | | 0.4327 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1640412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640412 -221.91133 -221.91133 130.76784 -89.394819 -49.772026 531.47035 -221.91133 0 1640500 -221.91846 -221.91846 0.45642686 -21.648962 30.268664 -7.2504213 -221.91846 0 1640600 -221.91859 -221.91859 -4.4534351 -7.7553891 -1.389444 -4.2154722 -221.91859 0 1640700 -221.9186 -221.9186 -0.34895875 -0.071321621 -0.44865335 -0.52690126 -221.9186 0 1640800 -221.9186 -221.9186 -0.78842726 -0.89841419 -0.76891408 -0.6979535 -221.9186 0 1640900 -221.9186 -221.9186 -0.056316076 -0.079770674 -0.06888632 -0.020291234 -221.9186 0 1641000 -221.9186 -221.9186 -0.022390273 -0.020000427 -0.047178407 8.0133485e-06 -221.9186 0 1641100 -221.9186 -221.9186 -0.035186785 -0.016418623 -0.077535354 -0.011606378 -221.9186 0 1641200 -221.9186 -221.9186 3.1152128e-05 -0.0015662312 0.0021078214 -0.00044813384 -221.9186 0 1641300 -221.9186 -221.9186 -4.1761585e-05 -5.5428439e-05 -0.00011476855 4.4912239e-05 -221.9186 0 1641400 -221.9186 -221.9186 -5.5498213e-07 -8.5369209e-07 -1.0512418e-06 2.3998745e-07 -221.9186 0 1641500 -221.9186 -221.9186 -1.6006583e-09 -1.7763644e-09 -7.1816668e-09 4.1560563e-09 -221.9186 0 1641537 -221.9186 -221.9186 6.4181461e-09 -1.6097984e-08 4.9116247e-08 -1.3763824e-08 -221.9186 0 Loop time of 12.3963 on 1 procs for 1125 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.911327727 -221.918598997 -221.918598997 Force two-norm initial, final = 1.22619 1.18921e-10 Force max component initial, final = 1.17337 1.08475e-10 Final line search alpha, max atom move = 1 1.08475e-10 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 87.62 Neigh | 0.75924 | 0.75924 | 0.75924 | 0.0 | 6.12 Comm | 0.19331 | 0.19331 | 0.19331 | 0.0 | 1.56 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.039747 | 0.039747 | 0.039747 | 0.0 | 0.32 Other | | 0.5419 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 172 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 : 1641537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641537 -221.79055 -221.79055 132.1992 -107.00826 -34.988196 538.59404 -221.79055 0 1641600 -221.79766 -221.79766 -2.4327056 4.991536 6.0398157 -18.329469 -221.79766 0 1641700 -221.79781 -221.79781 -0.027473142 -0.16422066 0.0065113928 0.075289837 -221.79781 0 1641800 -221.79781 -221.79781 -0.41189255 0.99961585 -1.5760542 -0.6592393 -221.79781 0 1641900 -221.79781 -221.79781 -0.0084397851 -0.027769312 -0.0015323842 0.0039823406 -221.79781 0 1642000 -221.79781 -221.79781 -0.00049238869 0.005698671 -0.0041892551 -0.002986582 -221.79781 0 1642100 -221.79781 -221.79781 -0.00017115495 -0.00022198366 -0.00010740107 -0.00018408012 -221.79781 0 1642200 -221.79781 -221.79781 -1.3932991e-05 -1.5004649e-05 -1.1294516e-05 -1.5499808e-05 -221.79781 0 1642300 -221.79781 -221.79781 -3.630787e-09 -5.202584e-09 -4.1515524e-09 -1.5382245e-09 -221.79781 0 1642400 -221.79781 -221.79781 -7.1711747e-10 -4.3068862e-10 -1.6554283e-09 -6.5235493e-11 -221.79781 0 1642434 -221.79781 -221.79781 3.3677899e-09 9.8890668e-09 -3.4063245e-09 3.6206274e-09 -221.79781 0 Loop time of 9.72156 on 1 procs for 897 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 = -221.790553951 -221.797808596 -221.797808596 Force two-norm initial, final = 1.246 2.45374e-11 Force max component initial, final = 1.18953 2.18535e-11 Final line search alpha, max atom move = 1 2.18535e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5127 | 8.5127 | 8.5127 | 0.0 | 87.57 Neigh | 0.31905 | 0.31905 | 0.31905 | 0.0 | 3.28 Comm | 0.19931 | 0.19931 | 0.19931 | 0.0 | 2.05 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0018659 | 0.0018659 | 0.0018659 | 0.0 | 0.02 Other | | 0.6883 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1642434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642434 -221.67623 -221.67623 120.39844 -128.77398 -26.458707 516.42801 -221.67623 0 1642500 -221.68266 -221.68266 -3.9037947 1.6194221 -6.1098421 -7.2209641 -221.68266 0 1642600 -221.6828 -221.6828 1.2620723 3.4914742 0.58323161 -0.28848887 -221.6828 0 1642700 -221.6828 -221.6828 0.27598192 0.20091264 0.36068557 0.26634753 -221.6828 0 1642800 -221.6828 -221.6828 0.0029013117 -0.0012962981 -0.00257805 0.012578283 -221.6828 0 1642819 -221.6828 -221.6828 -0.00033970561 0.0050367716 -0.0064789587 0.00042307033 -221.6828 0 Loop time of 4.38839 on 1 procs for 385 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 = -221.676234462 -221.682798408 -221.682798408 Force two-norm initial, final = 1.20585 1.94465e-05 Force max component initial, final = 1.14101 1.43192e-05 Final line search alpha, max atom move = 1 1.43192e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5274 | 3.5274 | 3.5274 | 0.0 | 80.38 Neigh | 0.36074 | 0.36074 | 0.36074 | 0.0 | 8.22 Comm | 0.1835 | 0.1835 | 0.1835 | 0.0 | 4.18 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.02 Other | | 0.3158 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1642819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642819 -221.57282 -221.57282 102.7934 -143.28599 -21.343619 473.00979 -221.57282 0 1642900 -221.57816 -221.57816 0.65017681 0.52342979 -0.80279802 2.2298987 -221.57816 0 1643000 -221.5782 -221.5782 0.094868294 -0.021474451 -0.019503235 0.32558257 -221.5782 0 1643100 -221.5782 -221.5782 -0.0028310287 -0.044570611 -0.0037932723 0.039870798 -221.5782 0 1643200 -221.5782 -221.5782 -0.01430196 -0.013679009 -0.014775202 -0.01445167 -221.5782 0 1643240 -221.5782 -221.5782 -0.00021601783 -0.00026411194 -0.00029364807 -9.0293477e-05 -221.5782 0 Loop time of 4.83681 on 1 procs for 421 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.572824174 -221.578204876 -221.578204876 Force two-norm initial, final = 1.11848 9.09025e-07 Force max component initial, final = 1.04547 6.49197e-07 Final line search alpha, max atom move = 1 6.49197e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0277 | 4.0277 | 4.0277 | 0.0 | 83.27 Neigh | 0.39761 | 0.39761 | 0.39761 | 0.0 | 8.22 Comm | 0.16057 | 0.16057 | 0.16057 | 0.0 | 3.32 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.02 Other | | 0.25 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1643240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643240 -221.48223 -221.48223 102.91123 -106.21219 -9.2835303 424.22942 -221.48223 0 1643300 -221.48639 -221.48639 2.9088545 4.0621497 1.213574 3.4508397 -221.48639 0 1643400 -221.48649 -221.48649 0.33776336 0.6033451 -0.82228396 1.2322289 -221.48649 0 1643500 -221.48649 -221.48649 -0.087666386 0.099768104 -1.291945 0.92917774 -221.48649 0 1643600 -221.48649 -221.48649 0.4034283 1.4188233 0.085415348 -0.29395373 -221.48649 0 1643700 -221.48649 -221.48649 -0.17905645 -0.11578992 -0.36004347 -0.061335954 -221.48649 0 1643800 -221.48649 -221.48649 -0.0025839156 0.0041056348 -0.0032517136 -0.008605668 -221.48649 0 1643900 -221.48649 -221.48649 0.00015091412 -0.00099929121 0.00062902768 0.00082300589 -221.48649 0 1643922 -221.48649 -221.48649 2.793985e-05 4.3768665e-05 0.00010664911 -6.6598224e-05 -221.48649 0 Loop time of 7.331 on 1 procs for 682 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.482230278 -221.486491629 -221.486491629 Force two-norm initial, final = 0.989405 1.05263e-06 Force max component initial, final = 0.937955 2.82237e-07 Final line search alpha, max atom move = 1 2.82237e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2481 | 6.2481 | 6.2481 | 0.0 | 85.23 Neigh | 0.31179 | 0.31179 | 0.31179 | 0.0 | 4.25 Comm | 0.20185 | 0.20185 | 0.20185 | 0.0 | 2.75 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0013595 | 0.0013595 | 0.0013595 | 0.0 | 0.02 Other | | 0.5677 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 87 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643922 -221.40636 -221.40636 73.186205 -104.65925 -11.128509 335.34638 -221.40636 0 1644000 -221.40915 -221.40915 1.6469286 0.84577771 -1.5867818 5.68179 -221.40915 0 1644100 -221.40918 -221.40918 -0.091792771 -0.85550149 0.61060194 -0.03047876 -221.40918 0 1644200 -221.40919 -221.40919 -0.67576828 0.31365118 -2.3507991 0.0098430914 -221.40919 0 1644300 -221.40919 -221.40919 -0.07781933 -0.37960098 -0.33274807 0.47889106 -221.40919 0 1644400 -221.40919 -221.40919 0.027117587 0.033211152 0.022375505 0.025766103 -221.40919 0 1644500 -221.40919 -221.40919 0.011821345 0.010115231 -0.014121807 0.039470611 -221.40919 0 1644600 -221.40919 -221.40919 0.024761128 0.0032485318 0.020151784 0.050883068 -221.40919 0 1644637 -221.40919 -221.40919 0.039136716 0.036822308 0.035428583 0.045159257 -221.40919 0 Loop time of 7.79305 on 1 procs for 715 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.406357927 -221.409188464 -221.409188464 Force two-norm initial, final = 0.796123 0.000151785 Force max component initial, final = 0.741677 9.98709e-05 Final line search alpha, max atom move = 1 9.98709e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.772 | 6.772 | 6.772 | 0.0 | 86.90 Neigh | 0.24382 | 0.24382 | 0.24382 | 0.0 | 3.13 Comm | 0.25332 | 0.25332 | 0.25332 | 0.0 | 3.25 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.017687 | 0.017687 | 0.017687 | 0.0 | 0.23 Other | | 0.506 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644637 -221.3463 -221.3463 41.36167 -113.60075 -17.960474 255.64624 -221.3463 0 1644700 -221.34793 -221.34793 -0.43519076 0.16470216 0.38240579 -1.8526802 -221.34793 0 1644800 -221.34796 -221.34796 -0.0011392627 -0.12471164 0.012923381 0.10837047 -221.34796 0 1644900 -221.34796 -221.34796 0.10433022 0.017102149 0.049006728 0.24688178 -221.34796 0 1645000 -221.34796 -221.34796 -0.006449359 -0.0036996842 -0.010619375 -0.0050290178 -221.34796 0 1645062 -221.34796 -221.34796 -7.441638e-06 -6.0284495e-06 7.7173686e-06 -2.4013833e-05 -221.34796 0 Loop time of 4.72718 on 1 procs for 425 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.34629895 -221.34796101 -221.34796101 Force two-norm initial, final = 0.633995 3.2101e-07 Force max component initial, final = 0.565545 6.82665e-08 Final line search alpha, max atom move = 1 6.82665e-08 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.914 | 3.914 | 3.914 | 0.0 | 82.80 Neigh | 0.24925 | 0.24925 | 0.24925 | 0.0 | 5.27 Comm | 0.077564 | 0.077564 | 0.077564 | 0.0 | 1.64 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.02 Other | | 0.4854 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15563 Ave neighs/atom = 134.164 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 : 1645062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645062 -221.30302 -221.30302 49.35236 -56.787927 -1.9750184 206.82002 -221.30302 0 1645100 -221.30398 -221.30398 5.0823584 -9.604345 -7.1157048 31.967125 -221.30398 0 1645200 -221.30403 -221.30403 -0.93757578 -1.459924 -1.3712359 0.018432568 -221.30403 0 1645300 -221.30403 -221.30403 0.15694157 0.27445923 -0.18463372 0.38099918 -221.30403 0 1645400 -221.30403 -221.30403 -0.33105122 0.0832373 -0.75785637 -0.31853458 -221.30403 0 1645500 -221.30403 -221.30403 -0.0019388552 -0.0025425215 0.00024009689 -0.0035141409 -221.30403 0 1645600 -221.30403 -221.30403 -0.00085162736 -0.00044022192 -0.0017799913 -0.00033466884 -221.30403 0 1645602 -221.30403 -221.30403 -0.00020204962 -0.00012787507 -0.00036193927 -0.00011633454 -221.30403 0 Loop time of 5.83267 on 1 procs for 540 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.30302358 -221.30403329 -221.30403329 Force two-norm initial, final = 0.484988 1.50456e-06 Force max component initial, final = 0.457603 8.00918e-07 Final line search alpha, max atom move = 1 8.00918e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0258 | 5.0258 | 5.0258 | 0.0 | 86.17 Neigh | 0.2325 | 0.2325 | 0.2325 | 0.0 | 3.99 Comm | 0.10102 | 0.10102 | 0.10102 | 0.0 | 1.73 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.02 Other | | 0.4721 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645602 -221.27612 -221.27612 30.94765 -34.709826 -0.61850954 128.17128 -221.27612 0 1645700 -221.27651 -221.27651 -0.049124226 -2.2875879 1.0594951 1.0807201 -221.27651 0 1645800 -221.27651 -221.27651 0.9061133 2.0631205 -0.12242933 0.77764875 -221.27651 0 1645900 -221.27651 -221.27651 -0.58758097 0.30559612 -1.4124056 -0.6559334 -221.27651 0 1646000 -221.27652 -221.27652 -0.088713589 -0.34097983 -0.067113339 0.1419524 -221.27652 0 1646100 -221.27652 -221.27652 -0.023478115 -0.059675818 0.013057288 -0.023815816 -221.27652 0 1646200 -221.27652 -221.27652 -0.0076398833 -0.0011084578 -0.0051337107 -0.016677481 -221.27652 0 1646300 -221.27652 -221.27652 -0.001644084 0.0015320245 -0.0037387846 -0.002725492 -221.27652 0 1646400 -221.27652 -221.27652 -4.4280855e-06 -5.4346704e-05 4.4884809e-05 -3.8223614e-06 -221.27652 0 1646500 -221.27652 -221.27652 2.4566855e-07 5.8254851e-07 -2.3857891e-07 3.9303604e-07 -221.27652 0 1646582 -221.27652 -221.27652 1.8341281e-07 6.7187773e-08 1.2547202e-07 3.5757864e-07 -221.27652 0 Loop time of 10.3381 on 1 procs for 980 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.276123033 -221.27651577 -221.27651577 Force two-norm initial, final = 0.300285 8.5459e-10 Force max component initial, final = 0.283634 7.91286e-10 Final line search alpha, max atom move = 1 7.91286e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1542 | 9.1542 | 9.1542 | 0.0 | 88.55 Neigh | 0.23773 | 0.23773 | 0.23773 | 0.0 | 2.30 Comm | 0.22161 | 0.22161 | 0.22161 | 0.0 | 2.14 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0022104 | 0.0022104 | 0.0022104 | 0.0 | 0.02 Other | | 0.7221 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 1646582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646582 -221.26605 -221.26605 25.446319 2.9283698 2.902412 70.508175 -221.26605 0 1646600 -221.26612 -221.26612 -5.7556118 -10.453101 -27.812005 20.998271 -221.26612 0 1646700 -221.26614 -221.26614 -1.1519616 -3.040094 -1.4904859 1.0746949 -221.26614 0 1646800 -221.26614 -221.26614 -0.0064668031 0.016774713 0.0013396006 -0.037514722 -221.26614 0 1646900 -221.26614 -221.26614 -0.0082825597 0.00087070493 0.036989975 -0.062708358 -221.26614 0 1647000 -221.26614 -221.26614 -0.0079615237 -0.0064408559 -0.012089009 -0.0053547065 -221.26614 0 1647100 -221.26614 -221.26614 -1.6827918e-06 2.0505404e-05 -2.3560569e-05 -1.9932105e-06 -221.26614 0 1647200 -221.26614 -221.26614 3.4092988e-08 3.8772619e-08 2.8823614e-08 3.4682731e-08 -221.26614 0 1647289 -221.26614 -221.26614 1.1794414e-10 1.1052854e-09 1.218016e-09 -1.969469e-09 -221.26614 0 Loop time of 7.46026 on 1 procs for 707 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.266046137 -221.266136241 -221.266136241 Force two-norm initial, final = 0.158579 1.0421e-11 Force max component initial, final = 0.156046 4.3588e-12 Final line search alpha, max atom move = 1 4.3588e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6596 | 6.6596 | 6.6596 | 0.0 | 89.27 Neigh | 0.12324 | 0.12324 | 0.12324 | 0.0 | 1.65 Comm | 0.16731 | 0.16731 | 0.16731 | 0.0 | 2.24 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.02 Other | | 0.5085 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 1647289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647289 -221.27291 -221.27291 6.2937672 24.874147 3.5527836 -9.5456292 -221.27291 0 1647300 -221.27294 -221.27294 2.419937 -6.389176 4.7463746 8.9026124 -221.27294 0 1647400 -221.27295 -221.27295 -0.11254242 0.85751683 -0.17106078 -1.0240833 -221.27295 0 1647500 -221.27296 -221.27296 0.32231211 -0.60254115 0.13404655 1.4354309 -221.27296 0 1647600 -221.27296 -221.27296 0.091040631 0.04381955 0.38936791 -0.16006557 -221.27296 0 1647700 -221.27296 -221.27296 0.13202875 0.031053665 0.21069122 0.15434135 -221.27296 0 1647800 -221.27296 -221.27296 -0.071425672 -0.033539533 -0.11729541 -0.063442067 -221.27296 0 1647900 -221.27296 -221.27296 0.085815919 0.091916497 0.08091252 0.084618738 -221.27296 0 1648000 -221.27296 -221.27296 -0.00046239942 -0.00064322294 -0.0005608511 -0.00018312421 -221.27296 0 1648073 -221.27296 -221.27296 -0.015063878 -0.011629381 -0.017916761 -0.015645493 -221.27296 0 Loop time of 8.24944 on 1 procs for 784 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.272912985 -221.272956754 -221.272956754 Force two-norm initial, final = 0.0625225 5.93222e-05 Force max component initial, final = 0.0550547 3.96564e-05 Final line search alpha, max atom move = 1 3.96564e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3375 | 7.3375 | 7.3375 | 0.0 | 88.95 Neigh | 0.1171 | 0.1171 | 0.1171 | 0.0 | 1.42 Comm | 0.15219 | 0.15219 | 0.15219 | 0.0 | 1.84 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.001595 | 0.001595 | 0.001595 | 0.0 | 0.02 Other | | 0.6408 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 1648073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648073 -221.29742 -221.29742 -27.254117 38.100871 -6.95708 -112.90614 -221.29742 0 1648100 -221.29771 -221.29771 -11.496649 -21.385605 -1.5246513 -11.57969 -221.29771 0 1648200 -221.29773 -221.29773 -0.14627594 0.0054776521 -0.52445942 0.08015394 -221.29773 0 1648300 -221.29774 -221.29774 0.26539762 -0.31721006 -0.32207247 1.4354754 -221.29774 0 1648400 -221.29774 -221.29774 -0.041358108 -0.037998435 0.0088339353 -0.094909824 -221.29774 0 1648500 -221.29774 -221.29774 0.022317172 0.042588091 0.0015463474 0.022817077 -221.29774 0 1648600 -221.29774 -221.29774 0.00062857772 0.00044172096 0.0041659989 -0.0027219867 -221.29774 0 1648674 -221.29774 -221.29774 5.5970867e-06 -6.8161484e-06 -4.6419823e-05 7.0027232e-05 -221.29774 0 Loop time of 6.42706 on 1 procs for 601 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.297415644 -221.297735534 -221.297735534 Force two-norm initial, final = 0.269747 2.01532e-07 Force max component initial, final = 0.249901 1.54997e-07 Final line search alpha, max atom move = 1 1.54997e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5457 | 5.5457 | 5.5457 | 0.0 | 86.29 Neigh | 0.21909 | 0.21909 | 0.21909 | 0.0 | 3.41 Comm | 0.087791 | 0.087791 | 0.087791 | 0.0 | 1.37 Output | 0.020537 | 0.020537 | 0.020537 | 0.0 | 0.32 Modify | 0.041973 | 0.041973 | 0.041973 | 0.0 | 0.65 Other | | 0.512 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15548 ave 15548 max 15548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15548 Ave neighs/atom = 134.034 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 : 1648674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648674 -221.33916 -221.33916 -46.099806 57.963926 -6.4245091 -189.83883 -221.33916 0 1648700 -221.33996 -221.33996 -2.1432491 -0.63618129 -4.5831785 -1.2103875 -221.33996 0 1648800 -221.34004 -221.34004 -1.8251149 -3.5214219 -3.3145824 1.3606597 -221.34004 0 1648900 -221.34004 -221.34004 0.0030659993 0.26502207 -0.013817125 -0.24200695 -221.34004 0 1649000 -221.34004 -221.34004 0.8121262 0.55672515 1.3722527 0.50740076 -221.34004 0 1649100 -221.34004 -221.34004 -0.0052220384 0.027483218 -0.023285132 -0.019864201 -221.34004 0 1649200 -221.34004 -221.34004 0.041804903 0.037893188 0.034721468 0.052800052 -221.34004 0 1649300 -221.34004 -221.34004 2.4631942e-05 -6.0547845e-05 6.5567181e-05 6.8876489e-05 -221.34004 0 1649400 -221.34004 -221.34004 6.343519e-08 -4.7998378e-07 -5.9434278e-07 1.2646321e-06 -221.34004 0 1649500 -221.34004 -221.34004 -3.3920164e-08 -1.4953287e-08 2.0367785e-09 -8.8843984e-08 -221.34004 0 1649503 -221.34004 -221.34004 -2.6630361e-09 -3.5471005e-08 2.6205124e-08 1.2767732e-09 -221.34004 0 Loop time of 8.49086 on 1 procs for 829 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 = -221.339157215 -221.340043598 -221.340043598 Force two-norm initial, final = 0.448698 9.8586e-11 Force max component initial, final = 0.42014 7.84843e-11 Final line search alpha, max atom move = 1 7.84843e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4969 | 7.4969 | 7.4969 | 0.0 | 88.29 Neigh | 0.20768 | 0.20768 | 0.20768 | 0.0 | 2.45 Comm | 0.17322 | 0.17322 | 0.17322 | 0.0 | 2.04 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.042641 | 0.042641 | 0.042641 | 0.0 | 0.50 Other | | 0.5701 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 Neighbor list builds = 49 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649503 -221.39758 -221.39758 -50.040097 93.036233 11.571264 -254.72779 -221.39758 0 1649600 -221.39916 -221.39916 0.41537831 -7.5010727 -1.500993 10.248201 -221.39916 0 1649700 -221.3992 -221.3992 -0.59095772 -2.7559312 0.28744239 0.69561568 -221.3992 0 1649800 -221.3992 -221.3992 0.094159856 0.23583628 0.477762 -0.4311187 -221.3992 0 1649900 -221.3992 -221.3992 -0.33409522 -0.24353476 -0.73190769 -0.02684323 -221.3992 0 1650000 -221.3992 -221.3992 0.012826645 0.011783055 -0.025467447 0.052164325 -221.3992 0 1650100 -221.3992 -221.3992 0.0019889912 0.0022146488 0.0015407872 0.0022115377 -221.3992 0 1650116 -221.3992 -221.3992 -0.0001772343 3.351634e-06 -0.00077163078 0.00023657626 -221.3992 0 Loop time of 6.52931 on 1 procs for 613 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.397577436 -221.39920087 -221.39920087 Force two-norm initial, final = 0.612865 4.19818e-06 Force max component initial, final = 0.563658 1.70721e-06 Final line search alpha, max atom move = 1 1.70721e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5679 | 5.5679 | 5.5679 | 0.0 | 85.28 Neigh | 0.37773 | 0.37773 | 0.37773 | 0.0 | 5.79 Comm | 0.12287 | 0.12287 | 0.12287 | 0.0 | 1.88 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.02 Other | | 0.4594 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650116 -221.47141 -221.47141 -79.422524 82.635461 4.642198 -325.54523 -221.47141 0 1650200 -221.47407 -221.47407 -0.057864366 -3.3213664 5.3955926 -2.2478193 -221.47407 0 1650300 -221.47411 -221.47411 0.27285205 0.37468717 0.27648384 0.16738515 -221.47411 0 1650400 -221.47411 -221.47411 -0.027965265 -0.049226469 -0.12173254 0.087063212 -221.47411 0 1650500 -221.47411 -221.47411 -0.032927502 0.47308972 -0.24852248 -0.32334974 -221.47411 0 1650600 -221.47411 -221.47411 -0.012199299 -0.030996268 0.013284095 -0.018885725 -221.47411 0 1650700 -221.47411 -221.47411 -0.0016523599 0.014749861 -0.014914684 -0.0047922568 -221.47411 0 1650800 -221.47411 -221.47411 -0.000120827 -0.0002073163 0.00080797888 -0.00096314357 -221.47411 0 1650859 -221.47411 -221.47411 1.1800824e-05 0.00063781196 -0.00058614593 -1.6263556e-05 -221.47411 0 Loop time of 7.75722 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.471408359 -221.474114656 -221.474114656 Force two-norm initial, final = 0.759608 1.93998e-06 Force max component initial, final = 0.720228 1.41055e-06 Final line search alpha, max atom move = 1 1.41055e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7056 | 6.7056 | 6.7056 | 0.0 | 86.44 Neigh | 0.36331 | 0.36331 | 0.36331 | 0.0 | 4.68 Comm | 0.17209 | 0.17209 | 0.17209 | 0.0 | 2.22 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.0014861 | 0.0014861 | 0.0014861 | 0.0 | 0.02 Other | | 0.5146 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1650859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650859 -221.5595 -221.5595 -92.982537 95.48703 8.466582 -382.90122 -221.5595 0 1650900 -221.56312 -221.56312 9.2621842 -19.802426 30.723634 16.865345 -221.56312 0 1651000 -221.56331 -221.56331 -3.1222733 -4.4970986 -0.79013332 -4.0795879 -221.56331 0 1651100 -221.56333 -221.56333 0.22584488 0.64277993 0.32347939 -0.28872467 -221.56333 0 1651200 -221.56333 -221.56333 0.078001128 0.37753777 -0.34692969 0.2033953 -221.56333 0 1651300 -221.56333 -221.56333 -0.069038556 -0.19797518 0.14759791 -0.1567384 -221.56333 0 1651400 -221.56333 -221.56333 -0.047853224 -0.07732118 -0.05171835 -0.014520143 -221.56333 0 1651500 -221.56333 -221.56333 -0.0053850953 -0.0057264773 -0.010711117 0.00028230818 -221.56333 0 1651600 -221.56333 -221.56333 -0.00050243891 0.00073137915 -0.0017359346 -0.00050276127 -221.56333 0 1651700 -221.56333 -221.56333 -5.6768463e-08 -7.0562358e-07 -9.2054385e-07 1.455862e-06 -221.56333 0 1651764 -221.56333 -221.56333 7.4462929e-10 -1.4906232e-09 -3.6175406e-10 4.0862652e-09 -221.56333 0 Loop time of 9.42754 on 1 procs for 905 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.559497186 -221.563331239 -221.563331239 Force two-norm initial, final = 0.892809 1.61808e-11 Force max component initial, final = 0.846891 9.03852e-12 Final line search alpha, max atom move = 1 9.03852e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9751 | 7.9751 | 7.9751 | 0.0 | 84.59 Neigh | 0.63456 | 0.63456 | 0.63456 | 0.0 | 6.73 Comm | 0.24081 | 0.24081 | 0.24081 | 0.0 | 2.55 Output | 0.016562 | 0.016562 | 0.016562 | 0.0 | 0.18 Modify | 0.018036 | 0.018036 | 0.018036 | 0.0 | 0.19 Other | | 0.5425 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1651764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651764 -221.6606 -221.6606 -91.111978 131.80388 19.63447 -424.77429 -221.6606 0 1651800 -221.66517 -221.66517 -6.0147211 24.258992 0.16555006 -42.468705 -221.66517 0 1651900 -221.66547 -221.66547 1.8394224 1.0619299 2.6039398 1.8523974 -221.66547 0 1652000 -221.66548 -221.66548 -0.67216996 -0.6946351 -0.47612308 -0.84575171 -221.66548 0 1652100 -221.66548 -221.66548 -0.18159209 -0.2110773 0.23444232 -0.56814127 -221.66548 0 1652200 -221.66548 -221.66548 -0.020036963 -0.17665898 -0.068274886 0.18482297 -221.66548 0 1652300 -221.66548 -221.66548 0.013234667 0.0029216491 0.010285583 0.026496769 -221.66548 0 1652400 -221.66548 -221.66548 0.015202559 0.0061370594 0.015013504 0.024457114 -221.66548 0 1652500 -221.66548 -221.66548 -0.002589512 0.0037849914 0.00058835785 -0.012141885 -221.66548 0 1652600 -221.66548 -221.66548 -0.0059766048 -0.011463294 -0.018714809 0.012248289 -221.66548 0 1652700 -221.66548 -221.66548 0.026188559 0.0197206 0.045542947 0.013302132 -221.66548 0 1652800 -221.66548 -221.66548 -0.00010317407 0.0031864457 0.0016325088 -0.0051284766 -221.66548 0 1652900 -221.66548 -221.66548 -1.4603593e-05 -2.7193557e-05 5.013712e-05 -6.675434e-05 -221.66548 0 1653000 -221.66548 -221.66548 -3.6199626e-08 7.2216302e-07 -1.1902736e-06 3.5951169e-07 -221.66548 0 1653100 -221.66548 -221.66548 7.8501925e-09 2.5913009e-08 3.8064476e-08 -4.0426908e-08 -221.66548 0 1653200 -221.66548 -221.66548 2.3248641e-10 1.1586837e-09 -8.7042154e-10 4.0919704e-10 -221.66548 0 1653236 -221.66548 -221.66548 -2.0055124e-09 -2.4564631e-10 -1.9183197e-09 -3.8525713e-09 -221.66548 0 Loop time of 14.9129 on 1 procs for 1472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.660596559 -221.665482767 -221.665482767 Force two-norm initial, final = 1.0064 9.631e-12 Force max component initial, final = 0.939208 8.51926e-12 Final line search alpha, max atom move = 1 8.51926e-12 Iterations, force evaluations = 1472 2944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.898 | 12.898 | 12.898 | 0.0 | 86.49 Neigh | 0.37668 | 0.37668 | 0.37668 | 0.0 | 2.53 Comm | 0.35482 | 0.35482 | 0.35482 | 0.0 | 2.38 Output | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.00 Modify | 0.0027819 | 0.0027819 | 0.0027819 | 0.0 | 0.02 Other | | 1.28 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 134 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 : 1653236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653236 -221.77253 -221.77253 -107.30546 117.58477 23.451086 -462.95224 -221.77253 0 1653300 -221.77872 -221.77872 -1.2655849 -1.345202 -0.91564359 -1.5359092 -221.77872 0 1653400 -221.77889 -221.77889 0.30394104 -0.71875803 0.77102278 0.85955838 -221.77889 0 1653500 -221.7789 -221.7789 -0.33696773 0.40969347 -1.3484959 -0.072100755 -221.7789 0 1653600 -221.7789 -221.7789 -0.32296687 -0.76737951 -0.25243263 0.050911523 -221.7789 0 1653700 -221.7789 -221.7789 0.10694233 0.17104707 0.066562464 0.083217446 -221.7789 0 1653800 -221.7789 -221.7789 -0.0012002359 -0.0013941541 -0.001024841 -0.0011817127 -221.7789 0 1653900 -221.7789 -221.7789 5.3660903e-05 3.6426685e-05 4.993157e-05 7.4624454e-05 -221.7789 0 1653980 -221.7789 -221.7789 -1.1574891e-08 3.9706833e-07 -4.8676159e-07 5.4968584e-08 -221.7789 0 Loop time of 7.81492 on 1 procs for 744 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.772531897 -221.778895884 -221.778895884 Force two-norm initial, final = 1.08202 4.56552e-09 Force max component initial, final = 1.02328 1.09862e-09 Final line search alpha, max atom move = 1 1.09862e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5425 | 6.5425 | 6.5425 | 0.0 | 83.72 Neigh | 0.42804 | 0.42804 | 0.42804 | 0.0 | 5.48 Comm | 0.20902 | 0.20902 | 0.20902 | 0.0 | 2.67 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.02 Other | | 0.6336 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 115 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 : 1653980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653980 -221.89214 -221.89214 -119.10678 98.225727 30.462402 -486.00848 -221.89214 0 1654000 -221.89789 -221.89789 -80.471484 -101.30268 -1.9346218 -138.17715 -221.89789 0 1654100 -221.89881 -221.89881 -1.234069 -5.5568842 -3.230546 5.0852232 -221.89881 0 1654200 -221.89881 -221.89881 0.87383652 0.37590647 0.60880579 1.6367973 -221.89881 0 1654300 -221.89881 -221.89881 0.15525156 0.31190284 -0.47714461 0.63099644 -221.89881 0 1654400 -221.89881 -221.89881 -0.23923202 -0.36767486 -0.028585503 -0.32143569 -221.89881 0 1654500 -221.89881 -221.89881 -0.027577751 0.030016717 -0.071031767 -0.041718202 -221.89881 0 1654600 -221.89881 -221.89881 -0.0021055182 -0.0031961363 -0.0048048172 0.0016843989 -221.89881 0 1654700 -221.89881 -221.89881 -0.00062558302 -0.00068540049 -0.00057564564 -0.00061570294 -221.89881 0 1654800 -221.89881 -221.89881 -1.3633537e-08 1.3024144e-08 -6.0448514e-08 6.5237594e-09 -221.89881 0 1654884 -221.89881 -221.89881 1.4614443e-09 1.2459265e-09 1.4395626e-09 1.6988438e-09 -221.89881 0 Loop time of 9.36409 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.892135384 -221.89881355 -221.89881355 Force two-norm initial, final = 1.12476 8.30737e-12 Force max component initial, final = 1.07379 3.75397e-12 Final line search alpha, max atom move = 1 3.75397e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1058 | 8.1058 | 8.1058 | 0.0 | 86.56 Neigh | 0.43241 | 0.43241 | 0.43241 | 0.0 | 4.62 Comm | 0.28816 | 0.28816 | 0.28816 | 0.0 | 3.08 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0017354 | 0.0017354 | 0.0017354 | 0.0 | 0.02 Other | | 0.5357 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1654884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654884 -222.01296 -222.01296 -118.39516 84.184743 43.451865 -482.82209 -222.01296 0 1654900 -222.01882 -222.01882 24.02882 13.326662 31.992497 26.7673 -222.01882 0 1655000 -222.0197 -222.0197 2.373764 0.60007747 1.6002941 4.9209205 -222.0197 0 1655100 -222.01973 -222.01973 -0.15989147 1.3477288 -1.018297 -0.80910625 -222.01973 0 1655200 -222.01973 -222.01973 -0.10090507 -1.0760207 0.14204501 0.63126044 -222.01973 0 1655300 -222.01974 -222.01974 -0.23848836 -0.30111341 -0.083315913 -0.33103575 -222.01974 0 1655400 -222.01974 -222.01974 -0.0025928212 -0.0060182744 -0.0033590463 0.0015988572 -222.01974 0 1655500 -222.01974 -222.01974 -0.00032720841 -0.0011419521 0.00060017496 -0.00043984811 -222.01974 0 1655600 -222.01974 -222.01974 8.5362402e-06 5.1276387e-05 -3.3547906e-05 7.8802402e-06 -222.01974 0 1655691 -222.01974 -222.01974 -6.5736883e-09 -8.2129602e-09 4.8485888e-09 -1.6356694e-08 -222.01974 0 Loop time of 8.5899 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.012955113 -222.019735499 -222.019735499 Force two-norm initial, final = 1.11455 9.01256e-11 Force max component initial, final = 1.06634 3.6131e-11 Final line search alpha, max atom move = 1 3.6131e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.223 | 7.223 | 7.223 | 0.0 | 84.09 Neigh | 0.59207 | 0.59207 | 0.59207 | 0.0 | 6.89 Comm | 0.22196 | 0.22196 | 0.22196 | 0.0 | 2.58 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.0015209 | 0.0015209 | 0.0015209 | 0.0 | 0.02 Other | | 0.5511 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 168 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 : 1655691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655691 -222.1287 -222.1287 -111.42619 60.462735 59.610144 -454.35146 -222.1287 0 1655700 -222.13284 -222.13284 -78.74368 -108.32504 -51.355201 -76.550805 -222.13284 0 1655800 -222.13477 -222.13477 3.1394037 6.550887 -4.4194844 7.2868085 -222.13477 0 1655900 -222.13487 -222.13487 -0.23739011 0.040744849 -0.2381444 -0.5147708 -222.13487 0 1656000 -222.13487 -222.13487 0.61493668 0.062505159 0.55204122 1.2302637 -222.13487 0 1656100 -222.13487 -222.13487 -0.21292914 -0.26925172 0.091728796 -0.4612645 -222.13487 0 1656200 -222.13487 -222.13487 -0.13351527 -0.1704617 -0.3366686 0.10658449 -222.13487 0 1656300 -222.13487 -222.13487 -0.22990447 -0.20521918 -0.4744891 -0.010005133 -222.13487 0 1656400 -222.13487 -222.13487 -0.015639409 0.014235924 -0.061733236 0.00057908538 -222.13487 0 1656492 -222.13487 -222.13487 0.0032375605 0.0027899193 0.0045087651 0.0024139971 -222.13487 0 Loop time of 8.54478 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.128695557 -222.134869164 -222.134869164 Force two-norm initial, final = 1.04753 2.52682e-05 Force max component initial, final = 1.0031 9.95094e-06 Final line search alpha, max atom move = 1 9.95094e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1463 | 7.1463 | 7.1463 | 0.0 | 83.63 Neigh | 0.60716 | 0.60716 | 0.60716 | 0.0 | 7.11 Comm | 0.2341 | 0.2341 | 0.2341 | 0.0 | 2.74 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0016229 | 0.0016229 | 0.0016229 | 0.0 | 0.02 Other | | 0.5553 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3705 ave 3705 max 3705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 168 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 : 1656492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656492 -222.23192 -222.23192 -111.71105 7.5051686 77.431329 -420.06965 -222.23192 0 1656500 -222.2353 -222.2353 -29.619007 8.6458819 -52.781076 -44.721828 -222.2353 0 1656600 -222.23701 -222.23701 8.6827331 -7.9854394 19.689724 14.343915 -222.23701 0 1656700 -222.23706 -222.23706 2.5013567 -0.010728102 1.892305 5.6224934 -222.23706 0 1656800 -222.23706 -222.23706 -0.29376056 0.28012221 -1.5926239 0.43122003 -222.23706 0 1656900 -222.23706 -222.23706 0.1429955 0.10834893 0.0027956346 0.31784192 -222.23706 0 1657000 -222.23706 -222.23706 0.024257407 -0.054964649 0.09047994 0.03725693 -222.23706 0 1657100 -222.23706 -222.23706 0.090186829 0.12981782 0.15517035 -0.014427688 -222.23706 0 1657200 -222.23706 -222.23706 0.0014408289 -0.0016739575 0.0016995389 0.0042969053 -222.23706 0 1657300 -222.23706 -222.23706 2.8949883e-05 9.7270601e-05 0.00013066844 -0.00014108939 -222.23706 0 1657400 -222.23706 -222.23706 2.2542385e-07 1.7564893e-06 -6.2415684e-07 -4.5606096e-07 -222.23706 0 1657464 -222.23706 -222.23706 -4.8592591e-09 -1.1426698e-08 -1.0061808e-08 6.9107289e-09 -222.23706 0 Loop time of 10.2699 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.231917237 -222.237063825 -222.237063825 Force two-norm initial, final = 0.966751 6.10799e-11 Force max component initial, final = 0.927111 2.52088e-11 Final line search alpha, max atom move = 1 2.52088e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7408 | 8.7408 | 8.7408 | 0.0 | 85.11 Neigh | 0.70632 | 0.70632 | 0.70632 | 0.0 | 6.88 Comm | 0.24867 | 0.24867 | 0.24867 | 0.0 | 2.42 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0019314 | 0.0019314 | 0.0019314 | 0.0 | 0.02 Other | | 0.5718 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 167 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 : 1657464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657464 -222.31612 -222.31612 -92.877278 -36.163273 97.884818 -340.35338 -222.31612 0 1657500 -222.31937 -222.31937 -12.196925 -32.978009 3.6041683 -7.2169354 -222.31937 0 1657600 -222.31966 -222.31966 -0.15509383 -9.3885204 3.494645 5.4285939 -222.31966 0 1657700 -222.31971 -222.31971 -0.64694688 -1.52405 -0.21285381 -0.20393678 -222.31971 0 1657800 -222.31971 -222.31971 0.23770154 1.1188353 -0.23353548 -0.1721952 -222.31971 0 1657900 -222.31972 -222.31972 -0.00012930101 -0.0028647009 -0.0099822418 0.01245904 -222.31972 0 1658000 -222.31972 -222.31972 0.00031647124 0.00040030449 9.7928013e-05 0.00045118123 -222.31972 0 1658100 -222.31972 -222.31972 0.00022225363 0.00048840898 0.00015211119 2.6240711e-05 -222.31972 0 1658200 -222.31972 -222.31972 1.7246702e-06 2.6482661e-06 2.6928081e-06 -1.6706345e-07 -222.31972 0 1658300 -222.31972 -222.31972 6.8375257e-10 4.3081423e-09 -3.3118373e-09 1.0549527e-09 -222.31972 0 1658364 -222.31972 -222.31972 8.1450987e-10 -4.6495934e-10 3.8984803e-09 -9.8999137e-10 -222.31972 0 Loop time of 9.45345 on 1 procs for 900 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.31612014 -222.319715385 -222.319715385 Force two-norm initial, final = 0.804463 9.20837e-12 Force max component initial, final = 0.750942 8.59784e-12 Final line search alpha, max atom move = 1 8.59784e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0954 | 8.0954 | 8.0954 | 0.0 | 85.63 Neigh | 0.48255 | 0.48255 | 0.48255 | 0.0 | 5.10 Comm | 0.20026 | 0.20026 | 0.20026 | 0.0 | 2.12 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0017703 | 0.0017703 | 0.0017703 | 0.0 | 0.02 Other | | 0.6732 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 146 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658364 -222.37649 -222.37649 -63.97572 -86.699536 118.6155 -223.84313 -222.37649 0 1658400 -222.37806 -222.37806 -9.0699228 -37.543457 19.740838 -9.4071492 -222.37806 0 1658500 -222.3782 -222.3782 3.6319977 1.3495242 5.1906133 4.3558556 -222.3782 0 1658600 -222.37821 -222.37821 0.19920852 0.22665192 -0.12714526 0.49811892 -222.37821 0 1658700 -222.37821 -222.37821 -0.098919055 0.17802786 -0.23734111 -0.23744391 -222.37821 0 1658800 -222.37821 -222.37821 -0.020321959 -0.0094326258 -0.037381456 -0.014151793 -222.37821 0 1658900 -222.37821 -222.37821 0.0010637321 0.0052648132 0.0037664023 -0.0058400191 -222.37821 0 1659000 -222.37821 -222.37821 4.8058856e-05 -0.00046529156 -0.00064397104 0.0012534392 -222.37821 0 1659017 -222.37821 -222.37821 -2.1370622e-05 2.5045646e-05 -1.8053812e-06 -8.735213e-05 -222.37821 0 Loop time of 6.94411 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 = -222.376492554 -222.378207283 -222.378207283 Force two-norm initial, final = 0.6028 5.06962e-07 Force max component initial, final = 0.493741 1.92693e-07 Final line search alpha, max atom move = 1 1.92693e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0028 | 6.0028 | 6.0028 | 0.0 | 86.44 Neigh | 0.2978 | 0.2978 | 0.2978 | 0.0 | 4.29 Comm | 0.27149 | 0.27149 | 0.27149 | 0.0 | 3.91 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.02 Other | | 0.3706 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 1659017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659017 -222.40756 -222.40756 -36.877578 -135.12338 137.09814 -112.60749 -222.40756 0 1659100 -222.40804 -222.40804 -3.8000734 -1.0937647 -4.0552117 -6.2512436 -222.40804 0 1659200 -222.40805 -222.40805 -1.3704105 -1.568854 -2.072148 -0.47022957 -222.40805 0 1659300 -222.40805 -222.40805 -0.0079989968 0.13452214 0.38400616 -0.54252529 -222.40805 0 1659400 -222.40805 -222.40805 0.08044424 0.011965784 0.054229683 0.17513725 -222.40805 0 1659500 -222.40805 -222.40805 0.00020828612 0.00042641626 0.00035924822 -0.00016080613 -222.40805 0 1659558 -222.40805 -222.40805 0.0038861425 0.0054237676 0.0079207798 -0.00168612 -222.40805 0 Loop time of 5.55488 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 = -222.40756122 -222.408052657 -222.408052657 Force two-norm initial, final = 0.495832 2.15451e-05 Force max component initial, final = 0.302345 1.74618e-05 Final line search alpha, max atom move = 1 1.74618e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8542 | 4.8542 | 4.8542 | 0.0 | 87.39 Neigh | 0.19447 | 0.19447 | 0.19447 | 0.0 | 3.50 Comm | 0.080137 | 0.080137 | 0.080137 | 0.0 | 1.44 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.02 Other | | 0.4249 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659558 -222.4085 -222.4085 -1.1175539 -154.99893 150.97275 0.67351729 -222.4085 0 1659600 -222.40862 -222.40862 -0.35037434 0.18545956 -0.64485848 -0.5917241 -222.40862 0 1659700 -222.40862 -222.40862 0.035011395 0.09751926 -0.067822635 0.07533756 -222.40862 0 1659800 -222.40862 -222.40862 -0.027879059 0.018216326 -0.065336576 -0.036516925 -222.40862 0 1659900 -222.40862 -222.40862 -0.0023035239 0.0016644156 -0.0050803323 -0.003494655 -222.40862 0 1660000 -222.40862 -222.40862 -1.9708967e-05 -0.0003164859 -0.00048420812 0.00074156712 -222.40862 0 1660100 -222.40862 -222.40862 1.8878481e-07 -7.3713097e-07 1.2672829e-06 3.6202509e-08 -222.40862 0 1660141 -222.40862 -222.40862 -8.6052372e-08 1.3077665e-07 -6.3926609e-08 -3.2500715e-07 -222.40862 0 Loop time of 5.79099 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.408501549 -222.408621457 -222.408621457 Force two-norm initial, final = 0.477399 7.8752e-10 Force max component initial, final = 0.341791 7.16675e-10 Final line search alpha, max atom move = 1 7.16675e-10 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2576 | 5.2576 | 5.2576 | 0.0 | 90.79 Neigh | 0.047134 | 0.047134 | 0.047134 | 0.0 | 0.81 Comm | 0.1245 | 0.1245 | 0.1245 | 0.0 | 2.15 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.02 Other | | 0.3605 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 1660141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660141 -222.38418 -222.38418 23.891491 -178.62076 155.82158 94.473649 -222.38418 0 1660200 -222.38457 -222.38457 -1.1158283 -0.21348465 -2.1067331 -1.027267 -222.38457 0 1660300 -222.38458 -222.38458 -0.19891931 0.65990059 0.1494606 -1.4061191 -222.38458 0 1660400 -222.38458 -222.38458 0.18989892 0.29547728 0.27865857 -0.0044390881 -222.38458 0 1660500 -222.38458 -222.38458 0.00020298496 -0.0019571043 0.0023167629 0.00024929633 -222.38458 0 1660600 -222.38458 -222.38458 -0.025968868 -0.034026767 -0.036858624 -0.0070212144 -222.38458 0 1660700 -222.38458 -222.38458 -0.00013803229 0.00079772539 0.0010791608 -0.0022909831 -222.38458 0 1660755 -222.38458 -222.38458 -8.0335064e-06 0.0001320556 -5.0047522e-06 -0.00015115136 -222.38458 0 Loop time of 6.23698 on 1 procs for 614 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.384183366 -222.384577057 -222.384577057 Force two-norm initial, final = 0.565112 4.72437e-07 Force max component initial, final = 0.393878 3.33288e-07 Final line search alpha, max atom move = 1 3.33288e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.585 | 5.585 | 5.585 | 0.0 | 89.55 Neigh | 0.17877 | 0.17877 | 0.17877 | 0.0 | 2.87 Comm | 0.12338 | 0.12338 | 0.12338 | 0.0 | 1.98 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.02 Other | | 0.3485 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3719 ave 3719 max 3719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 44 Dangerous builds = 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 : 1660755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660755 -222.42272 -222.42272 -38.499433 -1.9360455 30.581285 -144.14354 -222.42272 0 1660800 -222.42332 -222.42332 0.79658744 -2.3016476 1.4210244 3.2703855 -222.42332 0 1660900 -222.42336 -222.42336 1.3603403 0.081707482 2.4840286 1.5152846 -222.42336 0 1661000 -222.42336 -222.42336 -0.041463494 -0.39256881 0.057082963 0.21109536 -222.42336 0 1661100 -222.42336 -222.42336 0.050415702 0.18993397 -0.12799183 0.08930496 -222.42336 0 1661148 -222.42336 -222.42336 0.023728249 0.023723728 0.021421645 0.026039375 -222.42336 0 Loop time of 4.11274 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.422718119 -222.42336127 -222.42336127 Force two-norm initial, final = 0.334046 0.000114949 Force max component initial, final = 0.317871 5.74274e-05 Final line search alpha, max atom move = 1 5.74274e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5992 | 3.5992 | 3.5992 | 0.0 | 87.51 Neigh | 0.23607 | 0.23607 | 0.23607 | 0.0 | 5.74 Comm | 0.054455 | 0.054455 | 0.054455 | 0.0 | 1.32 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.017103 | 0.017103 | 0.017103 | 0.0 | 0.42 Other | | 0.2058 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1661148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661148 -222.38716 -222.38716 36.140188 -193.11129 164.5624 136.96945 -222.38716 0 1661200 -222.38783 -222.38783 -10.736465 -12.902001 -6.91567 -12.391723 -222.38783 0 1661300 -222.38784 -222.38784 0.44723909 0.73014262 0.03372452 0.57785014 -222.38784 0 1661400 -222.38785 -222.38785 -0.17441083 -0.17789636 -0.45753807 0.11220194 -222.38785 0 1661500 -222.38785 -222.38785 0.042576623 -0.14506268 -0.040341749 0.31313429 -222.38785 0 1661600 -222.38785 -222.38785 0.036031197 -0.012792344 0.035952253 0.084933682 -222.38785 0 1661700 -222.38785 -222.38785 0.0056733304 0.0042815159 0.0071955814 0.005542894 -222.38785 0 1661800 -222.38785 -222.38785 7.2775705e-06 -5.2609784e-07 1.0328581e-05 1.2030229e-05 -222.38785 0 1661900 -222.38785 -222.38785 -8.7541034e-09 5.0671284e-08 2.2789546e-08 -9.9723141e-08 -222.38785 0 1662000 -222.38785 -222.38785 -4.2891208e-09 -6.6242979e-09 -6.9707945e-09 7.2773012e-10 -222.38785 0 1662021 -222.38785 -222.38785 9.9357935e-10 4.3595856e-09 -2.1512317e-09 7.723842e-10 -222.38785 0 Loop time of 8.73784 on 1 procs for 873 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.387160928 -222.387845348 -222.387845348 Force two-norm initial, final = 0.640091 1.38589e-11 Force max component initial, final = 0.425816 9.61717e-12 Final line search alpha, max atom move = 1 9.61717e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5643 | 7.5643 | 7.5643 | 0.0 | 86.57 Neigh | 0.1989 | 0.1989 | 0.1989 | 0.0 | 2.28 Comm | 0.23815 | 0.23815 | 0.23815 | 0.0 | 2.73 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.022116 | 0.022116 | 0.022116 | 0.0 | 0.25 Other | | 0.7141 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1662021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662021 -222.34065 -222.34065 54.379271 -176.24873 157.36266 182.02388 -222.34065 0 1662100 -222.34179 -222.34179 -10.19106 -10.730415 -24.337569 4.4948047 -222.34179 0 1662200 -222.3418 -222.3418 -0.28788227 0.80694583 -0.36238521 -1.3082074 -222.3418 0 1662300 -222.3418 -222.3418 -0.047674374 0.010340974 0.14127788 -0.29464198 -222.3418 0 1662400 -222.3418 -222.3418 0.01213826 -0.46174177 -0.20637239 0.70452894 -222.3418 0 1662500 -222.3418 -222.3418 0.022860282 0.014533758 0.038995745 0.015051342 -222.3418 0 1662600 -222.3418 -222.3418 0.020048117 0.078600978 0.029399548 -0.047856173 -222.3418 0 1662700 -222.3418 -222.3418 -0.00014745496 0.0040319282 -0.00038714235 -0.0040871507 -222.3418 0 1662711 -222.3418 -222.3418 -0.009057725 -0.021650233 -0.0065217637 0.00099882209 -222.3418 0 Loop time of 6.96101 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.340653216 -222.341799298 -222.341799298 Force two-norm initial, final = 0.664924 5.31768e-05 Force max component initial, final = 0.401402 4.77673e-05 Final line search alpha, max atom move = 1 4.77673e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2202 | 6.2202 | 6.2202 | 0.0 | 89.36 Neigh | 0.18892 | 0.18892 | 0.18892 | 0.0 | 2.71 Comm | 0.16658 | 0.16658 | 0.16658 | 0.0 | 2.39 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.02 Other | | 0.3837 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 1662711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662711 -222.29275 -222.29275 42.564083 -179.55624 119.05081 188.19769 -222.29275 0 1662800 -222.29383 -222.29383 -9.0933054 -10.971426 -9.1392031 -7.1692866 -222.29383 0 1662900 -222.29387 -222.29387 0.42462263 -0.81439222 0.91622645 1.1720337 -222.29387 0 1663000 -222.29387 -222.29387 -0.25422246 -0.21460711 -0.42885725 -0.11920302 -222.29387 0 1663100 -222.29387 -222.29387 -0.14109191 -0.12401046 -0.1492537 -0.15001156 -222.29387 0 1663200 -222.29387 -222.29387 -0.037853345 -0.0036496334 -0.042658971 -0.067251432 -222.29387 0 1663300 -222.29387 -222.29387 -0.00020451756 -0.00075126032 0.00036754669 -0.00022983905 -222.29387 0 1663400 -222.29387 -222.29387 -8.360284e-05 -3.0636061e-05 -3.1520657e-05 -0.0001886518 -222.29387 0 1663500 -222.29387 -222.29387 4.380957e-09 1.0127457e-08 1.3283209e-09 1.6870925e-09 -222.29387 0 1663521 -222.29387 -222.29387 -1.4680881e-09 -7.0044526e-11 -6.346409e-09 2.0121893e-09 -222.29387 0 Loop time of 8.55018 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.292748689 -222.293869146 -222.293869146 Force two-norm initial, final = 0.63896 1.78518e-11 Force max component initial, final = 0.415098 1.39974e-11 Final line search alpha, max atom move = 1 1.39974e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2669 | 7.2669 | 7.2669 | 0.0 | 84.99 Neigh | 0.59777 | 0.59777 | 0.59777 | 0.0 | 6.99 Comm | 0.2982 | 0.2982 | 0.2982 | 0.0 | 3.49 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0015583 | 0.0015583 | 0.0015583 | 0.0 | 0.02 Other | | 0.3856 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 152 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 : 1663521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663521 -222.24827 -222.24827 46.275106 -147.23038 107.05055 179.00515 -222.24827 0 1663600 -222.24923 -222.24923 0.1444713 -0.076341126 0.46202665 0.047728382 -222.24923 0 1663700 -222.24924 -222.24924 -0.33216417 -0.0772568 -0.90651064 -0.012725063 -222.24924 0 1663800 -222.24924 -222.24924 -0.025648128 -0.087206379 0.21034703 -0.20008504 -222.24924 0 1663900 -222.24924 -222.24924 0.039110168 -0.018821529 0.073076843 0.063075188 -222.24924 0 1664000 -222.24924 -222.24924 0.066928084 0.079564819 0.083263733 0.037955702 -222.24924 0 1664100 -222.24924 -222.24924 0.037315167 0.067582076 0.013027243 0.031336183 -222.24924 0 1664200 -222.24924 -222.24924 0.054136971 0.026782857 0.048114956 0.087513099 -222.24924 0 1664300 -222.24924 -222.24924 -4.0085241e-05 -5.6498357e-05 -3.0760873e-05 -3.2996494e-05 -222.24924 0 1664324 -222.24924 -222.24924 -1.8236775e-06 1.2418272e-05 8.6614363e-06 -2.6550741e-05 -222.24924 0 Loop time of 8.12486 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.248269438 -222.249242049 -222.249242049 Force two-norm initial, final = 0.57129 8.83196e-08 Force max component initial, final = 0.394878 5.85651e-08 Final line search alpha, max atom move = 1 5.85651e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0773 | 7.0773 | 7.0773 | 0.0 | 87.11 Neigh | 0.17134 | 0.17134 | 0.17134 | 0.0 | 2.11 Comm | 0.33035 | 0.33035 | 0.33035 | 0.0 | 4.07 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0015469 | 0.0015469 | 0.0015469 | 0.0 | 0.02 Other | | 0.5441 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 1664324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664324 -222.21093 -222.21093 53.065835 -113.12423 101.35663 170.96511 -222.21093 0 1664400 -222.21172 -222.21172 1.0828709 1.4448266 1.2650751 0.53871109 -222.21172 0 1664500 -222.21174 -222.21174 -0.61014145 -0.6633616 -1.0499223 -0.11714043 -222.21174 0 1664600 -222.21174 -222.21174 -0.69892268 -0.13979521 -1.0092843 -0.94768854 -222.21174 0 1664700 -222.21174 -222.21174 0.16131833 0.44486696 -0.075220156 0.1143082 -222.21174 0 1664800 -222.21174 -222.21174 0.042648787 -0.0089866903 -0.011823848 0.1487569 -222.21174 0 1664900 -222.21174 -222.21174 0.083474274 -0.0040540992 0.17693773 0.077539196 -222.21174 0 1665000 -222.21174 -222.21174 0.001830129 0.0016523067 0.00077045089 0.0030676293 -222.21174 0 1665100 -222.21174 -222.21174 -9.0987701e-09 3.102571e-08 6.5135099e-08 -1.2345712e-07 -222.21174 0 1665200 -222.21174 -222.21174 -2.9434779e-08 -6.0478231e-08 -1.1494109e-08 -1.6331996e-08 -222.21174 0 1665296 -222.21174 -222.21174 2.5447199e-09 -3.9731717e-09 -1.1352245e-09 1.2742556e-08 -222.21174 0 Loop time of 9.89689 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.210927416 -222.211743463 -222.211743463 Force two-norm initial, final = 0.511317 3.03174e-11 Force max component initial, final = 0.377186 2.81118e-11 Final line search alpha, max atom move = 1 2.81118e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5724 | 8.5724 | 8.5724 | 0.0 | 86.62 Neigh | 0.339 | 0.339 | 0.339 | 0.0 | 3.43 Comm | 0.28469 | 0.28469 | 0.28469 | 0.0 | 2.88 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.00 Modify | 0.0018821 | 0.0018821 | 0.0018821 | 0.0 | 0.02 Other | | 0.6986 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1665296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665296 -222.18536 -222.18536 54.584677 -56.688166 88.832099 131.6101 -222.18536 0 1665300 -222.18544 -222.18544 -88.019418 -133.97539 -117.10179 -12.981078 -222.18544 0 1665400 -222.18582 -222.18582 -3.0879906 -2.4476144 -2.1011126 -4.7152447 -222.18582 0 1665500 -222.18582 -222.18582 0.91917244 1.2692497 0.73263593 0.75563167 -222.18582 0 1665600 -222.18582 -222.18582 0.005338796 -0.012620704 0.17112899 -0.14249189 -222.18582 0 1665700 -222.18582 -222.18582 0.1668477 0.13513314 0.18231711 0.18309287 -222.18582 0 1665800 -222.18582 -222.18582 0.0041103056 0.0021774491 -0.001832463 0.011985931 -222.18582 0 1665900 -222.18582 -222.18582 -7.5950922e-05 -0.00018041292 5.7869118e-05 -0.00010530896 -222.18582 0 1665928 -222.18582 -222.18582 3.58271e-06 3.1296716e-05 0.00011402797 -0.00013457656 -222.18582 0 Loop time of 6.3085 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.185357455 -222.185822926 -222.185822926 Force two-norm initial, final = 0.377393 4.20135e-07 Force max component initial, final = 0.290409 2.96955e-07 Final line search alpha, max atom move = 1 2.96955e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6732 | 5.6732 | 5.6732 | 0.0 | 89.93 Neigh | 0.1439 | 0.1439 | 0.1439 | 0.0 | 2.28 Comm | 0.12653 | 0.12653 | 0.12653 | 0.0 | 2.01 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.02 Other | | 0.3635 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665928 -222.17303 -222.17303 26.744457 -27.735052 33.444339 74.524085 -222.17303 0 1666000 -222.17318 -222.17318 -1.4479717 -2.4835836 -1.8741397 0.013808115 -222.17318 0 1666100 -222.17318 -222.17318 -0.86633363 -0.46727453 -0.51310767 -1.6186187 -222.17318 0 1666200 -222.17318 -222.17318 0.20073114 -1.1074264 0.87168759 0.83793218 -222.17318 0 1666300 -222.17318 -222.17318 0.00055486014 -1.60163e-06 0.0023654369 -0.00069925488 -222.17318 0 1666400 -222.17318 -222.17318 0.017297634 0.00048398868 0.0047860998 0.046622814 -222.17318 0 1666464 -222.17318 -222.17318 0.0095535683 0.0045796525 0.017744741 0.0063363114 -222.17318 0 Loop time of 5.33153 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.173031506 -222.173181194 -222.173181194 Force two-norm initial, final = 0.193464 4.29943e-05 Force max component initial, final = 0.164466 3.91621e-05 Final line search alpha, max atom move = 1 3.91621e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.841 | 4.841 | 4.841 | 0.0 | 90.80 Neigh | 0.076256 | 0.076256 | 0.076256 | 0.0 | 1.43 Comm | 0.10208 | 0.10208 | 0.10208 | 0.0 | 1.91 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.02 Other | | 0.311 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1666464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666464 -222.17332 -222.17332 -0.12961494 -2.5316403 1.2601496 0.88264585 -222.17332 0 1666500 -222.17332 -222.17332 -0.65121389 -0.0053298871 -0.10382984 -1.8444819 -222.17332 0 1666600 -222.17332 -222.17332 -0.047548623 0.35977806 -0.60016713 0.097743205 -222.17332 0 1666700 -222.17332 -222.17332 0.0059548127 -0.38868789 0.11181641 0.29473591 -222.17332 0 1666800 -222.17332 -222.17332 0.13161411 0.0049127648 0.046726108 0.34320344 -222.17332 0 1666900 -222.17332 -222.17332 -0.0067182573 -0.0068250126 -0.0078647528 -0.0054650066 -222.17332 0 1667000 -222.17332 -222.17332 -0.00076130918 -0.0011450376 -0.00082256261 -0.00031632734 -222.17332 0 1667043 -222.17332 -222.17332 1.6158213e-05 1.5259485e-05 1.2644548e-06 3.1950698e-05 -222.17332 0 Loop time of 5.6833 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 = -222.173316684 -222.173323299 -222.173323299 Force two-norm initial, final = 0.010424 8.43493e-08 Force max component initial, final = 0.00558742 7.05162e-08 Final line search alpha, max atom move = 1 7.05162e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9824 | 4.9824 | 4.9824 | 0.0 | 87.67 Neigh | 0.022879 | 0.022879 | 0.022879 | 0.0 | 0.40 Comm | 0.22891 | 0.22891 | 0.22891 | 0.0 | 4.03 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.02 Other | | 0.4478 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1667043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667043 -222.18621 -222.18621 -13.1227 36.298893 -24.20647 -51.460524 -222.18621 0 1667100 -222.18629 -222.18629 1.4402511 1.0298967 4.9499521 -1.6590954 -222.18629 0 1667200 -222.18629 -222.18629 0.2786236 1.2532009 -0.041385993 -0.37594407 -222.18629 0 1667300 -222.18629 -222.18629 0.10390446 0.3607742 -0.16790987 0.11884905 -222.18629 0 1667400 -222.18629 -222.18629 -0.31105139 -0.25689014 0.00024345569 -0.67650748 -222.18629 0 1667500 -222.18629 -222.18629 -0.018378635 -0.0058007988 0.002657628 -0.051992735 -222.18629 0 1667600 -222.18629 -222.18629 -0.0023955071 -0.0032249336 -0.003498433 -0.00046315471 -222.18629 0 1667681 -222.18629 -222.18629 0.00023573702 7.8758001e-05 0.00017800126 0.00045045181 -222.18629 0 Loop time of 6.30344 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.186210158 -222.18629264 -222.18629264 Force two-norm initial, final = 0.151408 1.76571e-06 Force max component initial, final = 0.113575 9.94184e-07 Final line search alpha, max atom move = 1 9.94184e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6875 | 5.6875 | 5.6875 | 0.0 | 90.23 Neigh | 0.071112 | 0.071112 | 0.071112 | 0.0 | 1.13 Comm | 0.10152 | 0.10152 | 0.10152 | 0.0 | 1.61 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.02 Other | | 0.4419 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1667681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667681 -222.21135 -222.21135 -39.311724 52.368409 -64.994175 -105.30941 -222.21135 0 1667700 -222.21163 -222.21163 0.44210422 -0.52556573 -6.0472227 7.8991011 -222.21163 0 1667800 -222.21168 -222.21168 -0.11462058 1.1674245 -1.1938136 -0.31747265 -222.21168 0 1667900 -222.21168 -222.21168 0.18301933 -0.59886471 0.94411065 0.20381205 -222.21168 0 1668000 -222.21168 -222.21168 0.34074434 0.49066648 0.62318614 -0.091619593 -222.21168 0 1668100 -222.21168 -222.21168 -0.048533933 -0.053047119 -0.063691817 -0.028862862 -222.21168 0 1668162 -222.21168 -222.21168 -0.00049490983 -0.027770861 0.01833041 0.0079557214 -222.21168 0 Loop time of 4.98196 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 = -222.211345745 -222.211680212 -222.211680212 Force two-norm initial, final = 0.301721 8.70779e-05 Force max component initial, final = 0.232413 6.12778e-05 Final line search alpha, max atom move = 1 6.12778e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2271 | 4.2271 | 4.2271 | 0.0 | 84.85 Neigh | 0.30873 | 0.30873 | 0.30873 | 0.0 | 6.20 Comm | 0.15117 | 0.15117 | 0.15117 | 0.0 | 3.03 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.02 Other | | 0.2938 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1668162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668162 -222.24718 -222.24718 -36.163675 107.01711 -74.935838 -140.5723 -222.24718 0 1668200 -222.24776 -222.24776 7.0117442 1.2609255 19.748499 0.02580822 -222.24776 0 1668300 -222.24779 -222.24779 -0.77024948 -1.0449098 -0.83601924 -0.42981936 -222.24779 0 1668400 -222.24779 -222.24779 -0.10563657 0.061633693 -0.19177668 -0.18676672 -222.24779 0 1668500 -222.24779 -222.24779 -0.053905428 -0.18393992 -0.11717214 0.13939578 -222.24779 0 1668600 -222.24779 -222.24779 -0.0083392347 -0.0067274042 -0.009012353 -0.0092779471 -222.24779 0 1668700 -222.24779 -222.24779 -3.1014062e-05 0.00017385758 -0.00028399474 1.7094978e-05 -222.24779 0 1668752 -222.24779 -222.24779 -7.0494516e-06 -2.6954962e-05 -4.6452223e-05 5.2258829e-05 -222.24779 0 Loop time of 5.95109 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 = -222.247182969 -222.24779454 -222.24779454 Force two-norm initial, final = 0.42999 1.74633e-07 Force max component initial, final = 0.310206 1.15329e-07 Final line search alpha, max atom move = 1 1.15329e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1964 | 5.1964 | 5.1964 | 0.0 | 87.32 Neigh | 0.20669 | 0.20669 | 0.20669 | 0.0 | 3.47 Comm | 0.097675 | 0.097675 | 0.097675 | 0.0 | 1.64 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.02 Other | | 0.4491 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 50 Dangerous builds = 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 : 1668752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668752 -222.29013 -222.29013 -42.742165 137.77372 -97.592525 -168.40768 -222.29013 0 1668800 -222.29097 -222.29097 -0.45404522 1.2693423 3.4786536 -6.1101315 -222.29097 0 1668900 -222.29103 -222.29103 -2.9505588 -5.1636056 -2.1759428 -1.5121281 -222.29103 0 1669000 -222.29103 -222.29103 -0.42307338 -0.40571591 -0.52804453 -0.3354597 -222.29103 0 1669100 -222.29103 -222.29103 0.33656345 0.48147272 0.63972017 -0.11150254 -222.29103 0 1669200 -222.29103 -222.29103 -0.0034605617 -0.0024222962 -0.0031590129 -0.004800376 -222.29103 0 1669300 -222.29103 -222.29103 -9.5296257e-05 -0.00085211563 0.0010149453 -0.00044871842 -222.29103 0 1669367 -222.29103 -222.29103 3.4599555e-06 1.7045284e-05 -1.2006703e-05 5.3412861e-06 -222.29103 0 Loop time of 6.42053 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 = -222.290129547 -222.291030105 -222.291030105 Force two-norm initial, final = 0.533795 4.87148e-08 Force max component initial, final = 0.371595 3.75983e-08 Final line search alpha, max atom move = 1 3.75983e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4367 | 5.4367 | 5.4367 | 0.0 | 84.68 Neigh | 0.42522 | 0.42522 | 0.42522 | 0.0 | 6.62 Comm | 0.21068 | 0.21068 | 0.21068 | 0.0 | 3.28 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.02 Other | | 0.3465 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1669367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669367 -222.33613 -222.33613 -38.215379 169.30574 -107.26679 -176.68509 -222.33613 0 1669400 -222.33708 -222.33708 -1.3966256 -0.16867443 -4.6163042 0.59510198 -222.33708 0 1669500 -222.33717 -222.33717 0.37592991 0.21760805 0.58900336 0.32117831 -222.33717 0 1669600 -222.33717 -222.33717 -0.050753355 -0.062434284 -0.075964844 -0.013860939 -222.33717 0 1669700 -222.33717 -222.33717 0.052901536 0.056317435 0.066850992 0.035536181 -222.33717 0 1669800 -222.33717 -222.33717 -8.6534074e-05 -8.1463634e-05 -1.5762748e-05 -0.00016237584 -222.33717 0 1669900 -222.33717 -222.33717 -2.3886469e-08 -2.1892897e-07 3.3692725e-07 -1.8965769e-07 -222.33717 0 1670000 -222.33717 -222.33717 6.7060624e-10 3.5767107e-09 -1.5394279e-09 -2.5464101e-11 -222.33717 0 1670100 -222.33717 -222.33717 -3.3539303e-10 -5.4732032e-09 9.9071317e-10 3.4763109e-09 -222.33717 0 1670102 -222.33717 -222.33717 6.4574812e-10 1.2398913e-09 -2.1527649e-10 9.1262951e-10 -222.33717 0 Loop time of 7.59273 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.336126103 -222.337174727 -222.337174727 Force two-norm initial, final = 0.597093 4.77457e-12 Force max component initial, final = 0.389816 2.73446e-12 Final line search alpha, max atom move = 1 2.73446e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.623 | 6.623 | 6.623 | 0.0 | 87.23 Neigh | 0.36391 | 0.36391 | 0.36391 | 0.0 | 4.79 Comm | 0.092013 | 0.092013 | 0.092013 | 0.0 | 1.21 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.021901 | 0.021901 | 0.021901 | 0.0 | 0.29 Other | | 0.4916 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1670102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670102 -222.38093 -222.38093 -36.792856 193.03447 -150.55104 -152.86199 -222.38093 0 1670200 -222.38186 -222.38186 -4.4218498 -2.4601385 -4.4520097 -6.3534013 -222.38186 0 1670300 -222.38188 -222.38188 0.25840422 0.22387124 0.31363919 0.23770222 -222.38188 0 1670400 -222.38188 -222.38188 0.14514493 -0.033313658 -0.15584591 0.62459437 -222.38188 0 1670500 -222.38188 -222.38188 -0.088320503 0.08419954 -0.23047935 -0.1186817 -222.38188 0 1670600 -222.38188 -222.38188 -0.00067028669 -0.0020131502 -0.0017265713 0.0017288614 -222.38188 0 1670700 -222.38188 -222.38188 -0.0001494467 3.6504564e-05 0.00017427784 -0.0006591225 -222.38188 0 1670800 -222.38188 -222.38188 -6.5455805e-06 -1.255836e-05 -1.507889e-05 8.0005084e-06 -222.38188 0 1670859 -222.38188 -222.38188 3.7218162e-08 3.0167589e-09 4.9298033e-08 5.9339693e-08 -222.38188 0 Loop time of 7.9869 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -222.380929994 -222.381884316 -222.381884316 Force two-norm initial, final = 0.643118 1.38644e-09 Force max component initial, final = 0.425837 3.78978e-10 Final line search alpha, max atom move = 0.5 1.89489e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5652 | 6.5652 | 6.5652 | 0.0 | 82.20 Neigh | 0.46382 | 0.46382 | 0.46382 | 0.0 | 5.81 Comm | 0.30787 | 0.30787 | 0.30787 | 0.0 | 3.85 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0014699 | 0.0014699 | 0.0014699 | 0.0 | 0.02 Other | | 0.6483 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1670859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670859 -222.41715 -222.41715 -35.030329 198.3605 -167.73961 -135.71187 -222.41715 0 1670900 -222.41784 -222.41784 -23.324366 -20.028532 -37.884922 -12.059643 -222.41784 0 1671000 -222.41787 -222.41787 -3.4660077 -4.0213249 -1.4739272 -4.9027712 -222.41787 0 1671100 -222.41787 -222.41787 -0.10854983 -2.2147963 0.3926247 1.4965221 -222.41787 0 1671200 -222.41787 -222.41787 -0.05412705 0.15599438 0.071786073 -0.3901616 -222.41787 0 1671300 -222.41787 -222.41787 0.015478737 0.017920068 0.026179364 0.0023367808 -222.41787 0 1671351 -222.41787 -222.41787 -0.0013788644 -0.0047638015 -0.0026129529 0.0032401612 -222.41787 0 Loop time of 5.01566 on 1 procs for 492 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.41715419 -222.417871372 -222.417871372 Force two-norm initial, final = 0.650668 2.29084e-05 Force max component initial, final = 0.437538 1.05031e-05 Final line search alpha, max atom move = 1 1.05031e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3558 | 4.3558 | 4.3558 | 0.0 | 86.84 Neigh | 0.25017 | 0.25017 | 0.25017 | 0.0 | 4.99 Comm | 0.077556 | 0.077556 | 0.077556 | 0.0 | 1.55 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.017268 | 0.017268 | 0.017268 | 0.0 | 0.34 Other | | 0.3147 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1671351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671351 -222.43664 -222.43664 -4.6477362 183.43288 -145.09316 -52.282925 -222.43664 0 1671400 -222.43695 -222.43695 4.7638688 -5.764404 17.025463 3.0305478 -222.43695 0 1671500 -222.43697 -222.43697 0.7390167 -0.2435931 1.1611678 1.2994754 -222.43697 0 1671600 -222.43697 -222.43697 0.27387783 1.0999688 -0.48604188 0.20770662 -222.43697 0 1671700 -222.43697 -222.43697 -0.42747964 -0.98911189 -0.423281 0.12995396 -222.43697 0 1671800 -222.43698 -222.43698 1.5040602 1.7270133 2.0613938 0.72377359 -222.43698 0 1671900 -222.43698 -222.43698 0.021971862 0.12291522 0.022764442 -0.079764081 -222.43698 0 1672000 -222.43698 -222.43698 0.20829734 0.23994201 -0.004593933 0.38954395 -222.43698 0 1672100 -222.43698 -222.43698 -0.0060502695 0.0025915628 -0.018201493 -0.0025408783 -222.43698 0 1672200 -222.43698 -222.43698 -0.00018949546 -0.0003273083 -0.00075799174 0.00051681365 -222.43698 0 1672300 -222.43698 -222.43698 -1.7433669e-07 3.9399669e-07 -5.568669e-07 -3.6013985e-07 -222.43698 0 1672400 -222.43698 -222.43698 6.3121961e-09 1.0584584e-08 4.0140319e-09 4.337972e-09 -222.43698 0 1672431 -222.43698 -222.43698 -3.6965257e-08 -3.0803681e-08 -4.5533894e-08 -3.4558197e-08 -222.43698 0 Loop time of 10.7756 on 1 procs for 1080 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.436642422 -222.436976386 -222.436976386 Force two-norm initial, final = 0.530042 1.46495e-10 Force max component initial, final = 0.404576 1.00453e-10 Final line search alpha, max atom move = 1 1.00453e-10 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3976 | 9.3976 | 9.3976 | 0.0 | 87.21 Neigh | 0.17489 | 0.17489 | 0.17489 | 0.0 | 1.62 Comm | 0.26182 | 0.26182 | 0.26182 | 0.0 | 2.43 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.02244 | 0.02244 | 0.02244 | 0.0 | 0.21 Other | | 0.9185 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 58 Dangerous builds = 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 : 1672431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672431 -222.43198 -222.43198 5.2612374 143.78327 -145.74103 17.741477 -222.43198 0 1672500 -222.43209 -222.43209 0.049020453 2.0172124 -1.911285 0.041133896 -222.43209 0 1672600 -222.43209 -222.43209 -0.023509041 0.0085498717 0.023957274 -0.10303427 -222.43209 0 1672700 -222.43209 -222.43209 -0.0013676142 -0.01549501 0.021774041 -0.010381874 -222.43209 0 1672796 -222.43209 -222.43209 0.0099114864 0.0099207966 0.0094421319 0.010371531 -222.43209 0 Loop time of 3.62514 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.431980444 -222.432094526 -222.432094526 Force two-norm initial, final = 0.453473 3.81641e-05 Force max component initial, final = 0.321429 2.28743e-05 Final line search alpha, max atom move = 1 2.28743e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2576 | 3.2576 | 3.2576 | 0.0 | 89.86 Neigh | 0.11781 | 0.11781 | 0.11781 | 0.0 | 3.25 Comm | 0.034827 | 0.034827 | 0.034827 | 0.0 | 0.96 Output | 0.020438 | 0.020438 | 0.020438 | 0.0 | 0.56 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.02 Other | | 0.1937 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1672796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672796 -222.39851 -222.39851 19.654007 104.20174 -152.3698 107.13009 -222.39851 0 1672800 -222.39875 -222.39875 41.746346 -115.42984 139.20806 101.46081 -222.39875 0 1672900 -222.39901 -222.39901 -0.15003679 0.64302069 0.47142051 -1.5645516 -222.39901 0 1673000 -222.39902 -222.39902 0.18360864 -0.075830986 0.29644056 0.33021634 -222.39902 0 1673100 -222.39902 -222.39902 -0.093535953 -0.035074884 -0.13352672 -0.11200625 -222.39902 0 1673200 -222.39902 -222.39902 0.073685513 0.12557437 0.26373712 -0.16825495 -222.39902 0 1673300 -222.39902 -222.39902 0.016155713 0.022888543 -0.0040235016 0.029602097 -222.39902 0 1673400 -222.39902 -222.39902 -0.00065173254 -0.0041879101 -0.0032149205 0.0054476329 -222.39902 0 1673500 -222.39902 -222.39902 0.00040921172 -0.011127332 0.019705379 -0.0073504114 -222.39902 0 1673600 -222.39902 -222.39902 -2.6410985e-06 -2.6585726e-06 -3.0872916e-06 -2.1774312e-06 -222.39902 0 1673631 -222.39902 -222.39902 2.6578631e-06 2.9825023e-06 5.1246085e-06 -1.3352166e-07 -222.39902 0 Loop time of 8.33203 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.398513195 -222.399015959 -222.399015959 Force two-norm initial, final = 0.475708 1.32319e-08 Force max component initial, final = 0.336063 1.13064e-08 Final line search alpha, max atom move = 1 1.13064e-08 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4147 | 7.4147 | 7.4147 | 0.0 | 88.99 Neigh | 0.13959 | 0.13959 | 0.13959 | 0.0 | 1.68 Comm | 0.22388 | 0.22388 | 0.22388 | 0.0 | 2.69 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0016577 | 0.0016577 | 0.0016577 | 0.0 | 0.02 Other | | 0.552 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1673631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673631 -222.33549 -222.33549 48.989215 57.048437 -136.08526 226.00447 -222.33549 0 1673700 -222.33718 -222.33718 2.6558395 5.070175 -0.22748354 3.1248271 -222.33718 0 1673800 -222.33722 -222.33722 -1.6644809 -2.1857233 0.31402272 -3.1217423 -222.33722 0 1673900 -222.33723 -222.33723 0.16415942 0.31366402 -0.0077444149 0.18655866 -222.33723 0 1674000 -222.33723 -222.33723 -0.026101917 -0.10063238 0.15864706 -0.13632043 -222.33723 0 1674100 -222.33723 -222.33723 0.14319911 0.22396547 0.24598094 -0.040349098 -222.33723 0 1674200 -222.33723 -222.33723 -0.12642717 -0.022562653 -0.025580265 -0.3311386 -222.33723 0 1674300 -222.33723 -222.33723 -0.0057912355 -0.0066585294 -0.0010463675 -0.0096688097 -222.33723 0 1674400 -222.33723 -222.33723 -0.0016606454 -0.0023019721 -0.00081885842 -0.0018611058 -222.33723 0 1674500 -222.33723 -222.33723 -6.266238e-09 -1.4228865e-07 1.0149565e-07 2.1994282e-08 -222.33723 0 1674510 -222.33723 -222.33723 -2.3163411e-09 5.8365413e-08 -2.9347973e-08 -3.5966463e-08 -222.33723 0 Loop time of 8.95967 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.335494483 -222.337226425 -222.337226425 Force two-norm initial, final = 0.609833 1.66242e-10 Force max component initial, final = 0.498502 1.28744e-10 Final line search alpha, max atom move = 1 1.28744e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8611 | 7.8611 | 7.8611 | 0.0 | 87.74 Neigh | 0.31235 | 0.31235 | 0.31235 | 0.0 | 3.49 Comm | 0.2116 | 0.2116 | 0.2116 | 0.0 | 2.36 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.001709 | 0.001709 | 0.001709 | 0.0 | 0.02 Other | | 0.5726 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674510 -222.24682 -222.24682 89.197504 24.912702 -116.92437 359.60418 -222.24682 0 1674600 -222.2505 -222.2505 -4.7076869 -3.2084178 1.6183116 -12.532954 -222.2505 0 1674700 -222.25055 -222.25055 0.081952997 0.14939103 -0.042902996 0.13937096 -222.25055 0 1674800 -222.25055 -222.25055 0.078973688 0.2293947 0.61493335 -0.60740699 -222.25055 0 1674900 -222.25055 -222.25055 -0.0014994219 0.062927434 -0.019518222 -0.047907477 -222.25055 0 1674967 -222.25055 -222.25055 0.0013672394 0.0015528045 0.0010714658 0.001477448 -222.25055 0 Loop time of 4.85085 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.246819129 -222.250546703 -222.250546703 Force two-norm initial, final = 0.858111 7.45124e-06 Force max component initial, final = 0.793293 3.42637e-06 Final line search alpha, max atom move = 1 3.42637e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1659 | 4.1659 | 4.1659 | 0.0 | 85.88 Neigh | 0.3148 | 0.3148 | 0.3148 | 0.0 | 6.49 Comm | 0.058316 | 0.058316 | 0.058316 | 0.0 | 1.20 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.021312 | 0.021312 | 0.021312 | 0.0 | 0.44 Other | | 0.2904 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1674967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674967 -222.13801 -222.13801 112.0081 -21.795017 -95.620362 453.43968 -222.13801 0 1675000 -222.14313 -222.14313 3.2794637 -0.01274157 12.904892 -3.0537596 -222.14313 0 1675100 -222.14365 -222.14365 1.5714555 4.0734793 3.4389743 -2.7980871 -222.14365 0 1675200 -222.14367 -222.14367 -0.019847784 -0.46587082 0.4206055 -0.014278036 -222.14367 0 1675300 -222.14367 -222.14367 1.1529991 0.68258408 0.70623018 2.0701829 -222.14367 0 1675400 -222.14367 -222.14367 0.012521699 0.03827185 0.0097754569 -0.01048221 -222.14367 0 1675500 -222.14367 -222.14367 0.0009551951 -0.00039922884 -0.0018463477 0.0051111619 -222.14367 0 1675525 -222.14367 -222.14367 -0.002144612 -0.0058709193 0.0012675978 -0.0018305145 -222.14367 0 Loop time of 6.14022 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.138010012 -222.143669838 -222.143669838 Force two-norm initial, final = 1.05159 1.38799e-05 Force max component initial, final = 1.00052 1.29595e-05 Final line search alpha, max atom move = 1 1.29595e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8033 | 4.8033 | 4.8033 | 0.0 | 78.23 Neigh | 0.71348 | 0.71348 | 0.71348 | 0.0 | 11.62 Comm | 0.1676 | 0.1676 | 0.1676 | 0.0 | 2.73 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.00 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.02 Other | | 0.4545 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 162 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675525 -222.01672 -222.01672 127.88195 -60.169772 -74.395882 518.21152 -222.01672 0 1675600 -222.02375 -222.02375 -4.5588098 -5.2552502 -4.9109397 -3.5102395 -222.02375 0 1675700 -222.02383 -222.02383 -1.7327197 0.17631806 -1.706555 -3.6679222 -222.02383 0 1675800 -222.02383 -222.02383 -0.28429015 0.4589355 0.06026974 -1.3720757 -222.02383 0 1675900 -222.02383 -222.02383 -0.013222565 -0.023094394 -0.020694896 0.0041215934 -222.02383 0 1676000 -222.02383 -222.02383 -0.00019409758 -5.1077437e-05 -0.00058319889 5.1983595e-05 -222.02383 0 1676100 -222.02383 -222.02383 -1.6833952e-06 -4.3902345e-09 -1.272758e-06 -3.7730373e-06 -222.02383 0 1676200 -222.02383 -222.02383 -1.3301908e-08 2.8230006e-08 1.6834153e-08 -8.4969882e-08 -222.02383 0 1676222 -222.02383 -222.02383 -8.1343274e-08 -1.0191516e-07 -2.1350427e-07 7.1389607e-08 -222.02383 0 Loop time of 7.25165 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.016724442 -222.023829421 -222.023829421 Force two-norm initial, final = 1.19437 5.51312e-10 Force max component initial, final = 1.14376 4.71405e-10 Final line search alpha, max atom move = 1 4.71405e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2709 | 6.2709 | 6.2709 | 0.0 | 86.48 Neigh | 0.22897 | 0.22897 | 0.22897 | 0.0 | 3.16 Comm | 0.21424 | 0.21424 | 0.21424 | 0.0 | 2.95 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.02 Other | | 0.5359 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 96 Dangerous builds = 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 : 1676222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676222 -221.8911 -221.8911 135.47968 -88.501555 -55.64091 550.58151 -221.8911 0 1676300 -221.89873 -221.89873 0.30643872 0.92383104 6.1295887 -6.1341036 -221.89873 0 1676400 -221.89885 -221.89885 0.076002206 0.21552431 -0.062936704 0.075419009 -221.89885 0 1676500 -221.89885 -221.89885 0.11368632 0.090697142 0.23962619 0.010735625 -221.89885 0 1676600 -221.89885 -221.89885 -0.5032237 -0.11606308 -0.93235712 -0.46125091 -221.89885 0 1676700 -221.89885 -221.89885 0.032307179 0.052698017 0.018797535 0.025425983 -221.89885 0 1676800 -221.89885 -221.89885 0.0030840661 -0.00015590237 0.005942694 0.0034654066 -221.89885 0 1676900 -221.89885 -221.89885 1.1857005e-05 1.3483463e-05 2.8767181e-06 1.9210834e-05 -221.89885 0 1677000 -221.89885 -221.89885 6.8441536e-08 -4.3477482e-08 1.4245851e-07 1.0634358e-07 -221.89885 0 1677021 -221.89885 -221.89885 -3.0845941e-09 -1.1785408e-08 -2.0752425e-09 4.6068683e-09 -221.89885 0 Loop time of 8.35813 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 = -221.891102428 -221.89885262 -221.89885262 Force two-norm initial, final = 1.26964 3.46319e-11 Force max component initial, final = 1.21562 2.60358e-11 Final line search alpha, max atom move = 1 2.60358e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9932 | 6.9932 | 6.9932 | 0.0 | 83.67 Neigh | 0.38001 | 0.38001 | 0.38001 | 0.0 | 4.55 Comm | 0.21079 | 0.21079 | 0.21079 | 0.0 | 2.52 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0016046 | 0.0016046 | 0.0016046 | 0.0 | 0.02 Other | | 0.7723 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677021 -221.76785 -221.76785 135.58784 -105.75004 -40.105325 552.61888 -221.76785 0 1677100 -221.77518 -221.77518 1.5059334 15.573515 -3.6874387 -7.3682761 -221.77518 0 1677200 -221.77543 -221.77543 1.5188172 3.886378 0.28624092 0.38383276 -221.77543 0 1677300 -221.77544 -221.77544 -0.39978846 -0.53887652 -0.68370804 0.023219194 -221.77544 0 1677400 -221.77544 -221.77544 -0.37411857 -0.36868326 0.14171933 -0.89539177 -221.77544 0 1677500 -221.77544 -221.77544 0.01953134 0.014249486 0.0096389667 0.034705566 -221.77544 0 1677558 -221.77544 -221.77544 0.01450794 0.0047939423 -0.0055552946 0.044285173 -221.77544 0 Loop time of 5.76347 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 = -221.767848049 -221.775435919 -221.775435919 Force two-norm initial, final = 1.27734 9.95993e-05 Force max component initial, final = 1.22058 9.77988e-05 Final line search alpha, max atom move = 1 9.77988e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7738 | 4.7738 | 4.7738 | 0.0 | 82.83 Neigh | 0.45813 | 0.45813 | 0.45813 | 0.0 | 7.95 Comm | 0.10765 | 0.10765 | 0.10765 | 0.0 | 1.87 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.021393 | 0.021393 | 0.021393 | 0.0 | 0.37 Other | | 0.4024 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1677558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677558 -221.65195 -221.65195 129.63084 -112.53129 -27.83315 529.25696 -221.65195 0 1677600 -221.65833 -221.65833 -17.756479 -2.8158903 -28.803895 -21.649652 -221.65833 0 1677700 -221.65875 -221.65875 1.2520253 -0.95828667 4.7898298 -0.075467257 -221.65875 0 1677800 -221.65875 -221.65875 0.16697645 0.57953021 0.37159777 -0.45019863 -221.65875 0 1677900 -221.65875 -221.65875 0.29431131 0.18153259 0.014469571 0.68693178 -221.65875 0 1678000 -221.65875 -221.65875 0.00093733061 -0.013075896 0.014583001 0.001304887 -221.65875 0 1678100 -221.65875 -221.65875 -0.00014847196 -0.001856757 0.0024092859 -0.00099794478 -221.65875 0 1678154 -221.65875 -221.65875 -0.010732406 -0.014274778 -0.0056018691 -0.012320572 -221.65875 0 Loop time of 6.23237 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.651949315 -221.658751637 -221.658751637 Force two-norm initial, final = 1.2264 4.36001e-05 Force max component initial, final = 1.16943 3.15591e-05 Final line search alpha, max atom move = 1 3.15591e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3743 | 5.3743 | 5.3743 | 0.0 | 86.23 Neigh | 0.36346 | 0.36346 | 0.36346 | 0.0 | 5.83 Comm | 0.16512 | 0.16512 | 0.16512 | 0.0 | 2.65 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.02 Other | | 0.3281 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678154 -221.54733 -221.54733 104.736 -140.45429 -25.130158 479.79246 -221.54733 0 1678200 -221.55258 -221.55258 -3.0807401 -16.318289 -12.782581 19.858649 -221.55258 0 1678300 -221.55282 -221.55282 -0.6487294 -0.34883897 -0.4528346 -1.1445146 -221.55282 0 1678400 -221.55283 -221.55283 0.87020041 1.0010468 0.45129897 1.1582555 -221.55283 0 1678500 -221.55283 -221.55283 -0.021170571 0.083573907 -0.16078861 0.013702988 -221.55283 0 1678600 -221.55283 -221.55283 -0.00036629701 -0.00036622486 -0.00042197126 -0.00031069491 -221.55283 0 1678660 -221.55283 -221.55283 -0.00019288937 -0.00023451143 -9.16393e-05 -0.00025251739 -221.55283 0 Loop time of 5.50473 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.547325309 -221.552830383 -221.552830383 Force two-norm initial, final = 1.13183 7.90204e-07 Force max component initial, final = 1.06055 5.581e-07 Final line search alpha, max atom move = 1 5.581e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3634 | 4.3634 | 4.3634 | 0.0 | 79.27 Neigh | 0.58086 | 0.58086 | 0.58086 | 0.0 | 10.55 Comm | 0.16019 | 0.16019 | 0.16019 | 0.0 | 2.91 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.021379 | 0.021379 | 0.021379 | 0.0 | 0.39 Other | | 0.3787 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1678660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678660 -221.45624 -221.45624 103.86987 -104.41165 -12.389966 428.41124 -221.45624 0 1678700 -221.46035 -221.46035 -11.03923 -1.2007152 3.2493704 -35.166345 -221.46035 0 1678800 -221.46056 -221.46056 -1.1538781 -1.2076641 -0.45119123 -1.8027789 -221.46056 0 1678900 -221.46057 -221.46057 -1.01701 -0.86315754 -1.4715987 -0.71627381 -221.46057 0 1679000 -221.46057 -221.46057 0.050787492 0.06080225 -0.19531961 0.28687983 -221.46057 0 1679100 -221.46057 -221.46057 0.02311112 -0.037421787 0.031739299 0.075015849 -221.46057 0 1679200 -221.46057 -221.46057 -0.01411614 -0.0082089029 -0.018287067 -0.01585245 -221.46057 0 1679300 -221.46057 -221.46057 8.7328354e-06 8.240435e-06 1.5440995e-05 2.5170765e-06 -221.46057 0 1679400 -221.46057 -221.46057 -2.6123179e-07 -3.2241894e-06 -3.3532565e-06 5.7937506e-06 -221.46057 0 1679447 -221.46057 -221.46057 -2.054778e-08 -3.750704e-08 -7.3544149e-09 -1.6781884e-08 -221.46057 0 Loop time of 8.14297 on 1 procs for 787 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.456244025 -221.460568184 -221.460568184 Force two-norm initial, final = 0.997819 9.54567e-11 Force max component initial, final = 0.947284 8.29724e-11 Final line search alpha, max atom move = 1 8.29724e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8611 | 6.8611 | 6.8611 | 0.0 | 84.26 Neigh | 0.4548 | 0.4548 | 0.4548 | 0.0 | 5.59 Comm | 0.21397 | 0.21397 | 0.21397 | 0.0 | 2.63 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0015233 | 0.0015233 | 0.0015233 | 0.0 | 0.02 Other | | 0.6113 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1679447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679447 -221.37984 -221.37984 81.019204 -103.32695 -11.717629 358.10219 -221.37984 0 1679500 -221.38273 -221.38273 -5.4190524 -0.97522427 -2.4591969 -12.822736 -221.38273 0 1679600 -221.38285 -221.38285 4.2896863 -1.2417603 8.7058916 5.4049276 -221.38285 0 1679700 -221.38286 -221.38286 -0.69373312 -1.088415 -1.1070032 0.11421883 -221.38286 0 1679800 -221.38286 -221.38286 -0.31019303 -1.0204033 -1.4473412 1.5371654 -221.38286 0 1679900 -221.38286 -221.38286 -0.17759109 -0.21316854 -0.10959986 -0.21000486 -221.38286 0 1680000 -221.38286 -221.38286 -0.0078132722 -0.033163051 0.00082586553 0.008897369 -221.38286 0 1680100 -221.38286 -221.38286 0.001495885 0.0033168873 0.0017200708 -0.00054930294 -221.38286 0 1680104 -221.38286 -221.38286 -0.011578174 -0.025052783 -0.0040971976 -0.0055845403 -221.38286 0 Loop time of 6.95125 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.3798391 -221.382863788 -221.382863788 Force two-norm initial, final = 0.842946 6.02192e-05 Force max component initial, final = 0.79208 5.54355e-05 Final line search alpha, max atom move = 1 5.54355e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7449 | 5.7449 | 5.7449 | 0.0 | 82.64 Neigh | 0.59874 | 0.59874 | 0.59874 | 0.0 | 8.61 Comm | 0.16579 | 0.16579 | 0.16579 | 0.0 | 2.39 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 0.02 Other | | 0.4404 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 1680104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680104 -221.32003 -221.32003 41.488478 -112.3984 -19.914309 256.77814 -221.32003 0 1680200 -221.32172 -221.32172 -4.8155645 -12.294419 0.80768177 -2.9599563 -221.32172 0 1680300 -221.32173 -221.32173 0.43256064 1.0262593 0.13157765 0.13984494 -221.32173 0 1680400 -221.32173 -221.32173 0.063132729 0.06326324 0.058741888 0.067393058 -221.32173 0 1680500 -221.32173 -221.32173 -3.8852888e-05 -4.1216733e-05 -4.0823947e-05 -3.4517983e-05 -221.32173 0 1680600 -221.32173 -221.32173 2.7156741e-07 -4.0031766e-08 5.5835151e-07 2.963825e-07 -221.32173 0 1680652 -221.32173 -221.32173 1.1927367e-09 -4.0119799e-10 2.3414025e-09 1.6380057e-09 -221.32173 0 Loop time of 5.69777 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.320034544 -221.321727778 -221.321727778 Force two-norm initial, final = 0.63563 7.98618e-12 Force max component initial, final = 0.568124 5.18097e-12 Final line search alpha, max atom move = 1 5.18097e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8919 | 4.8919 | 4.8919 | 0.0 | 85.86 Neigh | 0.29567 | 0.29567 | 0.29567 | 0.0 | 5.19 Comm | 0.18695 | 0.18695 | 0.18695 | 0.0 | 3.28 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.02 Other | | 0.322 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680652 -221.27661 -221.27661 36.095829 -67.253962 -9.3584928 184.89994 -221.27661 0 1680700 -221.27746 -221.27746 -2.2814683 -13.373854 8.306062 -1.7766125 -221.27746 0 1680800 -221.2775 -221.2775 0.12414991 1.1261398 -0.09563146 -0.65805862 -221.2775 0 1680900 -221.2775 -221.2775 0.0014516841 0.0042131779 0.0038189937 -0.0036771193 -221.2775 0 1681000 -221.2775 -221.2775 -0.00093407127 -0.00028271117 -0.0025603961 4.089349e-05 -221.2775 0 1681100 -221.2775 -221.2775 -3.3543507e-05 -3.4450589e-05 -3.1679914e-05 -3.4500018e-05 -221.2775 0 1681171 -221.2775 -221.2775 7.0334796e-08 7.6276333e-08 6.5006822e-08 6.9721233e-08 -221.2775 0 Loop time of 5.36858 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.276607444 -221.277495729 -221.277495729 Force two-norm initial, final = 0.446461 3.39527e-10 Force max component initial, final = 0.409158 1.68823e-10 Final line search alpha, max atom move = 1 1.68823e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5848 | 4.5848 | 4.5848 | 0.0 | 85.40 Neigh | 0.18504 | 0.18504 | 0.18504 | 0.0 | 3.45 Comm | 0.10379 | 0.10379 | 0.10379 | 0.0 | 1.93 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.021424 | 0.021424 | 0.021424 | 0.0 | 0.40 Other | | 0.4734 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681171 -221.2497 -221.2497 30.909331 -33.868455 -1.4127285 128.00918 -221.2497 0 1681200 -221.25006 -221.25006 -0.14950211 0.77840742 1.6487181 -2.8756319 -221.25006 0 1681300 -221.25009 -221.25009 0.12060093 -0.17819526 0.13114438 0.40885366 -221.25009 0 1681400 -221.25009 -221.25009 -0.043829182 -0.024696923 -0.048607052 -0.058183571 -221.25009 0 1681500 -221.25009 -221.25009 -0.00037062007 -0.00029233909 -0.00018087869 -0.00063864243 -221.25009 0 1681600 -221.25009 -221.25009 4.3959715e-07 5.1935128e-06 -4.5549394e-06 6.8021803e-07 -221.25009 0 1681700 -221.25009 -221.25009 9.7151688e-09 5.9304757e-10 -3.2630113e-08 6.1182571e-08 -221.25009 0 1681703 -221.25009 -221.25009 5.6237436e-09 4.1823135e-09 6.3613014e-09 6.3276159e-09 -221.25009 0 Loop time of 5.45739 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.249704339 -221.250094268 -221.250094268 Force two-norm initial, final = 0.299456 3.96189e-11 Force max component initial, final = 0.283304 1.40797e-11 Final line search alpha, max atom move = 1 1.40797e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.774 | 4.774 | 4.774 | 0.0 | 87.48 Neigh | 0.189 | 0.189 | 0.189 | 0.0 | 3.46 Comm | 0.14449 | 0.14449 | 0.14449 | 0.0 | 2.65 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.02 Other | | 0.3486 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 1681703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681703 -221.23966 -221.23966 25.458506 3.6337822 2.5043871 70.237347 -221.23966 0 1681800 -221.23975 -221.23975 0.49951317 2.0537268 0.27721226 -0.8323996 -221.23975 0 1681900 -221.23975 -221.23975 0.022795755 -0.026834417 -0.0015811988 0.09680288 -221.23975 0 1682000 -221.23975 -221.23975 0.068678349 -0.030433667 0.07401705 0.16245166 -221.23975 0 1682100 -221.23975 -221.23975 0.00039823943 0.0014272189 0.0019241499 -0.0021566505 -221.23975 0 1682197 -221.23975 -221.23975 -5.313287e-05 -5.5124379e-05 -4.3226667e-05 -6.1047563e-05 -221.23975 0 Loop time of 5.05115 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 = -221.239663921 -221.239752416 -221.239752416 Force two-norm initial, final = 0.157983 2.16411e-07 Force max component initial, final = 0.155462 1.35123e-07 Final line search alpha, max atom move = 1 1.35123e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4074 | 4.4074 | 4.4074 | 0.0 | 87.26 Neigh | 0.18005 | 0.18005 | 0.18005 | 0.0 | 3.56 Comm | 0.12217 | 0.12217 | 0.12217 | 0.0 | 2.42 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.02 Other | | 0.3404 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 1682197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682197 -221.24688 -221.24688 5.8452635 32.558747 -4.009626 -11.01333 -221.24688 0 1682200 -221.24689 -221.24689 -3.7005709 1.6997545 12.149312 -24.950779 -221.24689 0 1682300 -221.24693 -221.24693 -0.13876984 -0.31023884 0.40328875 -0.50935942 -221.24693 0 1682400 -221.24693 -221.24693 -0.40772882 -1.2823285 0.094862433 -0.035720373 -221.24693 0 1682500 -221.24694 -221.24694 0.13997815 -0.44541245 0.094674571 0.77067234 -221.24694 0 1682600 -221.24694 -221.24694 0.014115852 0.063405397 0.050132551 -0.07119039 -221.24694 0 1682700 -221.24694 -221.24694 0.0031319415 0.010434585 -0.0056173509 0.0045785899 -221.24694 0 1682800 -221.24694 -221.24694 -0.0098704548 -0.022262924 0.00042361414 -0.0077720545 -221.24694 0 1682900 -221.24694 -221.24694 -1.4991741e-05 2.6600876e-06 4.5562459e-05 -9.3197771e-05 -221.24694 0 1683000 -221.24694 -221.24694 2.5964595e-07 3.4373323e-07 1.9832041e-07 2.368842e-07 -221.24694 0 1683089 -221.24694 -221.24694 -9.0316961e-10 -7.2300556e-09 5.8077699e-09 -1.2872231e-09 -221.24694 0 Loop time of 8.95087 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.246880966 -221.246937645 -221.246937645 Force two-norm initial, final = 0.0791053 2.75181e-11 Force max component initial, final = 0.0720705 1.60033e-11 Final line search alpha, max atom move = 1 1.60033e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7524 | 7.7524 | 7.7524 | 0.0 | 86.61 Neigh | 0.18694 | 0.18694 | 0.18694 | 0.0 | 2.09 Comm | 0.19427 | 0.19427 | 0.19427 | 0.0 | 2.17 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.02 Other | | 0.8152 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 1683089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683089 -221.27208 -221.27208 -28.142717 37.321213 -5.9171356 -115.83223 -221.27208 0 1683100 -221.27235 -221.27235 2.4815786 6.9668434 6.6764157 -6.1985233 -221.27235 0 1683200 -221.2724 -221.2724 0.47971062 1.8486878 -1.6060413 1.1964853 -221.2724 0 1683300 -221.27241 -221.27241 0.19273282 -0.3760264 0.42838297 0.52584189 -221.27241 0 1683400 -221.27241 -221.27241 0.073472849 -0.01127235 0.063999168 0.16769173 -221.27241 0 1683500 -221.27241 -221.27241 -0.015183053 -0.0016833419 -0.030570203 -0.013295615 -221.27241 0 1683529 -221.27241 -221.27241 0.0017372338 0.0024627778 0.0013817417 0.001367182 -221.27241 0 Loop time of 4.73153 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.272083018 -221.272408309 -221.272408309 Force two-norm initial, final = 0.27521 7.00282e-06 Force max component initial, final = 0.256394 5.45056e-06 Final line search alpha, max atom move = 1 5.45056e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0402 | 4.0402 | 4.0402 | 0.0 | 85.39 Neigh | 0.31011 | 0.31011 | 0.31011 | 0.0 | 6.55 Comm | 0.082348 | 0.082348 | 0.082348 | 0.0 | 1.74 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.021225 | 0.021225 | 0.021225 | 0.0 | 0.45 Other | | 0.2775 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 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 : 1683529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683529 -221.31446 -221.31446 -33.255671 66.246892 3.9841139 -169.99802 -221.31446 0 1683600 -221.31522 -221.31522 -4.1427926 -15.677801 12.02469 -8.7752669 -221.31522 0 1683700 -221.31527 -221.31527 -1.9144003 0.062524383 -1.8026164 -4.0031088 -221.31527 0 1683800 -221.31527 -221.31527 -0.14274019 -0.14520887 -0.13196378 -0.15104791 -221.31527 0 1683900 -221.31527 -221.31527 0.036091346 0.30390917 0.1524146 -0.34804973 -221.31527 0 1684000 -221.31527 -221.31527 -0.0021764048 0.0018739838 -0.013627866 0.0052246683 -221.31527 0 1684100 -221.31527 -221.31527 -0.030611947 0.02881252 -0.012125374 -0.10852299 -221.31527 0 1684200 -221.31527 -221.31527 -0.0021107763 -0.013151812 -0.00012606825 0.0069455514 -221.31527 0 1684300 -221.31527 -221.31527 -0.0019517389 -0.0015786616 -0.0018635284 -0.0024130266 -221.31527 0 1684400 -221.31527 -221.31527 1.188724e-07 -1.2648086e-06 3.6015442e-08 1.5854104e-06 -221.31527 0 1684500 -221.31527 -221.31527 7.5458008e-08 -8.3968697e-08 1.9398645e-07 1.1635627e-07 -221.31527 0 1684600 -221.31527 -221.31527 -1.0858483e-09 -1.2472871e-09 3.8727637e-10 -2.3975341e-09 -221.31527 0 1684640 -221.31527 -221.31527 -2.7002221e-10 -1.2384444e-09 4.1889812e-11 3.86488e-10 -221.31527 0 Loop time of 11.3937 on 1 procs for 1111 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.314459676 -221.315273568 -221.315273568 Force two-norm initial, final = 0.413571 3.07616e-12 Force max component initial, final = 0.376252 2.74046e-12 Final line search alpha, max atom move = 1 2.74046e-12 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9844 | 9.9844 | 9.9844 | 0.0 | 87.63 Neigh | 0.45708 | 0.45708 | 0.45708 | 0.0 | 4.01 Comm | 0.28336 | 0.28336 | 0.28336 | 0.0 | 2.49 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.038798 | 0.038798 | 0.038798 | 0.0 | 0.34 Other | | 0.6297 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 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 : 1684640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684640 -221.37284 -221.37284 -57.048063 80.130264 9.0207165 -260.29517 -221.37284 0 1684700 -221.37444 -221.37444 4.5659918 10.549105 8.4935519 -5.3446812 -221.37444 0 1684800 -221.37453 -221.37453 1.9758042 -0.16130683 3.724613 2.3641063 -221.37453 0 1684900 -221.37453 -221.37453 -0.04801493 -0.13740114 -0.036404579 0.029760933 -221.37453 0 1685000 -221.37453 -221.37453 -0.0002067333 0.011545156 -0.016962084 0.0047967284 -221.37453 0 1685100 -221.37453 -221.37453 0.0024873653 0.0044207314 0.0040762232 -0.0010348588 -221.37453 0 1685131 -221.37453 -221.37453 -0.002803684 -0.0042223289 -0.0021991826 -0.0019895404 -221.37453 0 Loop time of 5.26516 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 = -221.372842509 -221.374526927 -221.374526927 Force two-norm initial, final = 0.615696 1.15788e-05 Force max component initial, final = 0.576032 9.34118e-06 Final line search alpha, max atom move = 1 9.34118e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3967 | 4.3967 | 4.3967 | 0.0 | 83.51 Neigh | 0.43849 | 0.43849 | 0.43849 | 0.0 | 8.33 Comm | 0.12161 | 0.12161 | 0.12161 | 0.0 | 2.31 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.02 Other | | 0.3072 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 114 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 : 1685131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685131 -221.44726 -221.44726 -73.350693 94.535257 11.422075 -326.00941 -221.44726 0 1685200 -221.4499 -221.4499 5.8496691 10.704224 10.958404 -4.1136208 -221.4499 0 1685300 -221.44996 -221.44996 0.11236719 0.017864939 -2.0396328 2.3588695 -221.44996 0 1685400 -221.44996 -221.44996 0.49990164 1.2075506 -0.053450181 0.34560452 -221.44996 0 1685500 -221.44997 -221.44997 0.057728862 -0.026969549 0.016054892 0.18410124 -221.44997 0 1685600 -221.44997 -221.44997 0.01289316 0.050930887 0.025378053 -0.037629459 -221.44997 0 1685700 -221.44997 -221.44997 0.01293612 0.0069471084 0.0042068381 0.027654414 -221.44997 0 1685755 -221.44997 -221.44997 -0.00030353479 0.00016684336 -0.0007387493 -0.00033869844 -221.44997 0 Loop time of 6.4368 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 = -221.447255499 -221.449966589 -221.449966589 Force two-norm initial, final = 0.767735 2.18656e-06 Force max component initial, final = 0.721309 1.63418e-06 Final line search alpha, max atom move = 1 1.63418e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4467 | 5.4467 | 5.4467 | 0.0 | 84.62 Neigh | 0.3672 | 0.3672 | 0.3672 | 0.0 | 5.70 Comm | 0.20183 | 0.20183 | 0.20183 | 0.0 | 3.14 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.02 Other | | 0.4196 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 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 : 1685755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685755 -221.53609 -221.53609 -94.05272 93.988762 11.389719 -387.53664 -221.53609 0 1685800 -221.53995 -221.53995 -16.170645 -2.9781322 -69.049 23.515196 -221.53995 0 1685900 -221.54016 -221.54016 1.0410247 -9.0991608 9.012669 3.2095658 -221.54016 0 1686000 -221.54017 -221.54017 0.057747367 0.1089198 -0.23716377 0.30148608 -221.54017 0 1686100 -221.54017 -221.54017 0.15334546 0.17034806 0.25892785 0.030760478 -221.54017 0 1686200 -221.54017 -221.54017 -0.02524747 -0.15035754 0.011981446 0.062633682 -221.54017 0 1686300 -221.54017 -221.54017 -0.033091768 -0.0076158038 -0.069908186 -0.021751316 -221.54017 0 1686400 -221.54017 -221.54017 0.0096305717 -0.015570348 0.10387457 -0.059412504 -221.54017 0 1686500 -221.54017 -221.54017 0.002391653 0.034513611 -0.049593983 0.022255331 -221.54017 0 1686600 -221.54017 -221.54017 0.0011611992 0.004129316 0.014485695 -0.015131413 -221.54017 0 1686657 -221.54017 -221.54017 -3.7817494e-05 8.9925646e-06 -6.1882839e-05 -6.0562209e-05 -221.54017 0 Loop time of 9.13642 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.536088414 -221.540173777 -221.540173777 Force two-norm initial, final = 0.902392 3.86079e-07 Force max component initial, final = 0.857218 1.36846e-07 Final line search alpha, max atom move = 1 1.36846e-07 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7996 | 7.7996 | 7.7996 | 0.0 | 85.37 Neigh | 0.36783 | 0.36783 | 0.36783 | 0.0 | 4.03 Comm | 0.21771 | 0.21771 | 0.21771 | 0.0 | 2.38 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.001713 | 0.001713 | 0.001713 | 0.0 | 0.02 Other | | 0.7493 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1686657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686657 -221.63917 -221.63917 -107.02906 129.27282 4.4288852 -454.7889 -221.63917 0 1686700 -221.64414 -221.64414 28.642982 19.722349 31.642972 34.563625 -221.64414 0 1686800 -221.64445 -221.64445 3.2014171 2.9179895 -2.6428411 9.3291029 -221.64445 0 1686900 -221.64446 -221.64446 0.42493666 0.60153186 0.3549499 0.31832823 -221.64446 0 1687000 -221.64446 -221.64446 -0.2087943 -1.1705467 0.13974123 0.40442255 -221.64446 0 1687100 -221.64446 -221.64446 0.1060467 0.22786729 -0.18864947 0.27892226 -221.64446 0 1687200 -221.64446 -221.64446 0.046446485 0.075822132 0.092270199 -0.028752877 -221.64446 0 1687300 -221.64446 -221.64446 0.00091494367 0.0026438383 -0.00090358929 0.001004582 -221.64446 0 1687391 -221.64446 -221.64446 -1.3855945e-05 -7.5119639e-05 4.0837075e-05 -7.285272e-06 -221.64446 0 Loop time of 7.80128 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.639165132 -221.644456321 -221.644456321 Force two-norm initial, final = 1.06754 3.94054e-07 Force max component initial, final = 1.00562 1.66008e-07 Final line search alpha, max atom move = 1 1.66008e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4035 | 6.4035 | 6.4035 | 0.0 | 82.08 Neigh | 0.61345 | 0.61345 | 0.61345 | 0.0 | 7.86 Comm | 0.17754 | 0.17754 | 0.17754 | 0.0 | 2.28 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0014567 | 0.0014567 | 0.0014567 | 0.0 | 0.02 Other | | 0.6051 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 161 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 : 1687391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687391 -221.75366 -221.75366 -116.7127 101.78958 24.552152 -476.47984 -221.75366 0 1687400 -221.75794 -221.75794 19.787082 -153.5935 123.2121 89.742648 -221.75794 0 1687500 -221.75978 -221.75978 36.364049 53.904512 -0.84465312 56.032286 -221.75978 0 1687600 -221.75988 -221.75988 -1.2694968 4.5207072 -4.6985075 -3.6306901 -221.75988 0 1687700 -221.75989 -221.75989 -0.75200042 -0.13234026 -1.1837416 -0.93991936 -221.75989 0 1687800 -221.75989 -221.75989 0.14493535 0.21661165 0.26352739 -0.045332989 -221.75989 0 1687900 -221.75989 -221.75989 -0.013472458 -0.022442523 -0.0063915702 -0.011583282 -221.75989 0 1688000 -221.75989 -221.75989 -0.0016460253 -0.0021203441 -0.0060145436 0.0031968118 -221.75989 0 1688100 -221.75989 -221.75989 2.4897556e-05 -0.0007472496 -0.00044943648 0.0012713787 -221.75989 0 1688200 -221.75989 -221.75989 4.1677367e-09 -7.0456287e-07 6.6842682e-07 4.8639261e-08 -221.75989 0 1688244 -221.75989 -221.75989 -1.4935209e-09 -7.3033965e-10 -2.2190568e-09 -1.5311664e-09 -221.75989 0 Loop time of 8.91525 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.7536649 -221.759887744 -221.759887744 Force two-norm initial, final = 1.10417 8.11913e-12 Force max component initial, final = 1.0532 4.90341e-12 Final line search alpha, max atom move = 1 4.90341e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5704 | 7.5704 | 7.5704 | 0.0 | 84.92 Neigh | 0.63707 | 0.63707 | 0.63707 | 0.0 | 7.15 Comm | 0.17296 | 0.17296 | 0.17296 | 0.0 | 1.94 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.018029 | 0.018029 | 0.018029 | 0.0 | 0.20 Other | | 0.5165 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1688244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688244 -221.87543 -221.87543 -121.83184 96.555527 35.247129 -497.29818 -221.87543 0 1688300 -221.88219 -221.88219 3.296667 -0.99038258 7.9213189 2.9590647 -221.88219 0 1688400 -221.8824 -221.8824 -5.0217361 -3.2282388 -4.0429536 -7.7940159 -221.8824 0 1688500 -221.8824 -221.8824 0.23597667 0.66939418 0.15808574 -0.11954991 -221.8824 0 1688600 -221.8824 -221.8824 0.066410615 0.52253615 0.10061569 -0.42391999 -221.8824 0 1688700 -221.8824 -221.8824 0.0029444139 0.0022472726 0.0042407498 0.0023452193 -221.8824 0 1688800 -221.8824 -221.8824 1.9574967e-05 3.8726412e-05 4.9552195e-05 -2.9553706e-05 -221.8824 0 1688900 -221.8824 -221.8824 -8.8201355e-07 3.4401088e-06 -2.5565501e-07 -5.8304944e-06 -221.8824 0 1689000 -221.8824 -221.8824 7.6153635e-08 6.6085167e-07 -4.7965122e-07 4.7260456e-08 -221.8824 0 1689100 -221.8824 -221.8824 2.7753153e-09 -3.7485698e-09 1.3040785e-08 -9.6626953e-10 -221.8824 0 1689148 -221.8824 -221.8824 -1.4567039e-09 6.8654093e-09 -1.4287799e-08 3.0522784e-09 -221.8824 0 Loop time of 9.32385 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.875427079 -221.882399965 -221.882399965 Force two-norm initial, final = 1.14978 4.10577e-11 Force max component initial, final = 1.0988 3.15588e-11 Final line search alpha, max atom move = 1 3.15588e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0157 | 8.0157 | 8.0157 | 0.0 | 85.97 Neigh | 0.43016 | 0.43016 | 0.43016 | 0.0 | 4.61 Comm | 0.22598 | 0.22598 | 0.22598 | 0.0 | 2.42 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.022156 | 0.022156 | 0.022156 | 0.0 | 0.24 Other | | 0.6296 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 107 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 : 1689148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689148 -221.99977 -221.99977 -122.03232 82.566532 48.924901 -497.58839 -221.99977 0 1689200 -222.00625 -222.00625 12.614337 10.024694 -4.9294215 32.747739 -222.00625 0 1689300 -222.00693 -222.00693 0.43951952 3.626976 0.49825343 -2.8066709 -222.00693 0 1689400 -222.00695 -222.00695 0.76311003 0.4325329 0.9106858 0.94611138 -222.00695 0 1689500 -222.00696 -222.00696 -0.34999328 -0.47545466 -0.84278247 0.26825729 -222.00696 0 1689600 -222.00696 -222.00696 0.13124544 0.17196795 0.21636342 0.0054049526 -222.00696 0 1689700 -222.00696 -222.00696 0.01193613 0.037097497 0.014940121 -0.016229227 -222.00696 0 1689732 -222.00696 -222.00696 0.0009374651 0.002122787 0.00087527885 -0.00018567054 -222.00696 0 Loop time of 6.26509 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 = -221.99977081 -222.006956735 -222.006956735 Force two-norm initial, final = 1.14791 6.50484e-06 Force max component initial, final = 1.09901 4.68584e-06 Final line search alpha, max atom move = 1 4.68584e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0386 | 5.0386 | 5.0386 | 0.0 | 80.42 Neigh | 0.6949 | 0.6949 | 0.6949 | 0.0 | 11.09 Comm | 0.15101 | 0.15101 | 0.15101 | 0.0 | 2.41 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.02 Other | | 0.3793 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 152 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 : 1689732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689732 -222.12029 -222.12029 -116.14379 58.945516 65.829699 -473.20657 -222.12029 0 1689800 -222.12657 -222.12657 -20.563765 -8.6929073 -22.64664 -30.351746 -222.12657 0 1689900 -222.1269 -222.1269 5.8521384 7.1699093 -2.0019697 12.388476 -222.1269 0 1690000 -222.12697 -222.12697 -0.25166827 0.60318598 -0.63532512 -0.72286568 -222.12697 0 1690100 -222.12698 -222.12698 0.011206372 0.30885691 -0.13399458 -0.14124321 -222.12698 0 1690200 -222.12698 -222.12698 -0.012197976 0.10794466 -0.20365874 0.059120147 -222.12698 0 1690300 -222.12698 -222.12698 0.00045924215 -0.00024282531 -0.0012765406 0.0028970924 -222.12698 0 1690384 -222.12698 -222.12698 0.00010659285 8.074512e-05 9.9976601e-05 0.00013905684 -222.12698 0 Loop time of 7.60392 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.120289397 -222.126977697 -222.126977697 Force two-norm initial, final = 1.09093 4.8959e-07 Force max component initial, final = 1.04477 3.07075e-07 Final line search alpha, max atom move = 1 3.07075e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6792 | 5.6792 | 5.6792 | 0.0 | 74.69 Neigh | 1.1857 | 1.1857 | 1.1857 | 0.0 | 15.59 Comm | 0.25947 | 0.25947 | 0.25947 | 0.0 | 3.41 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.02 Other | | 0.4781 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 318 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 : 1690384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690384 -222.22953 -222.22953 -117.40805 6.3895292 84.367565 -442.98126 -222.22953 0 1690400 -222.23426 -222.23426 11.352276 2.6302565 62.188442 -30.761872 -222.23426 0 1690500 -222.23519 -222.23519 -10.861836 -15.787295 -38.974589 22.176377 -222.23519 0 1690600 -222.23527 -222.23527 -0.32961408 -2.4877343 -0.33519744 1.8340895 -222.23527 0 1690700 -222.23527 -222.23527 0.2755622 0.34960526 -1.6461717 2.123253 -222.23527 0 1690800 -222.23527 -222.23527 -0.28130464 -0.30652383 -0.33733866 -0.20005141 -222.23527 0 1690900 -222.23527 -222.23527 0.036310399 0.021162313 0.050358343 0.03741054 -222.23527 0 1690943 -222.23527 -222.23527 -0.0063605156 -0.0033668101 -0.010230077 -0.0054846595 -222.23527 0 Loop time of 6.02422 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 = -222.229529173 -222.23527333 -222.23527333 Force two-norm initial, final = 1.02058 3.27722e-05 Force max component initial, final = 0.977698 2.25695e-05 Final line search alpha, max atom move = 1 2.25695e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0401 | 5.0401 | 5.0401 | 0.0 | 83.66 Neigh | 0.47291 | 0.47291 | 0.47291 | 0.0 | 7.85 Comm | 0.12964 | 0.12964 | 0.12964 | 0.0 | 2.15 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.02 Other | | 0.3803 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1690943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690943 -222.32118 -222.32118 -113.55807 -55.361929 103.11036 -388.42264 -222.32118 0 1691000 -222.32513 -222.32513 26.014757 -6.4811627 26.486149 58.039284 -222.32513 0 1691100 -222.32541 -222.32541 4.0787374 13.772714 2.1595622 -3.696064 -222.32541 0 1691200 -222.32542 -222.32542 -0.27474364 -0.86185368 0.62160741 -0.58398465 -222.32542 0 1691300 -222.32543 -222.32543 1.9944468 1.1993888 2.2112381 2.5727136 -222.32543 0 1691400 -222.32543 -222.32543 -0.23216455 -0.50764956 -0.46455392 0.27570982 -222.32543 0 1691500 -222.32543 -222.32543 -0.41209459 0.070924985 -0.69694291 -0.61026583 -222.32543 0 1691600 -222.32543 -222.32543 -0.2423847 -0.092233395 -0.26738541 -0.36753528 -222.32543 0 1691700 -222.32544 -222.32544 0.03394475 0.67205893 -0.20869418 -0.36153051 -222.32544 0 1691800 -222.32544 -222.32544 -0.13694521 -0.20580681 0.10473768 -0.3097665 -222.32544 0 1691900 -222.32544 -222.32544 -0.15405056 -0.1197941 -0.11324608 -0.22911149 -222.32544 0 1692000 -222.32544 -222.32544 0.014906123 0.014667908 0.014465988 0.015584471 -222.32544 0 1692100 -222.32544 -222.32544 5.4612595e-06 5.0076374e-05 -2.7413176e-05 -6.2794187e-06 -222.32544 0 1692195 -222.32544 -222.32544 -6.204811e-07 -5.0752656e-07 -7.0774654e-07 -6.4617019e-07 -222.32544 0 Loop time of 13.0213 on 1 procs for 1252 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.321180916 -222.325435335 -222.325435335 Force two-norm initial, final = 0.915182 4.67715e-09 Force max component initial, final = 0.857003 1.56085e-09 Final line search alpha, max atom move = 1 1.56085e-09 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.23 | 11.23 | 11.23 | 0.0 | 86.24 Neigh | 0.66397 | 0.66397 | 0.66397 | 0.0 | 5.10 Comm | 0.27803 | 0.27803 | 0.27803 | 0.0 | 2.14 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.018714 | 0.018714 | 0.018714 | 0.0 | 0.14 Other | | 0.8304 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 156 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 : 1692195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692195 -222.39031 -222.39031 -85.820704 -107.12826 125.11797 -275.45182 -222.39031 0 1692200 -222.39175 -222.39175 52.479187 -13.9683 102.31253 69.093332 -222.39175 0 1692300 -222.39257 -222.39257 2.8038991 8.1543767 -0.1087093 0.36602982 -222.39257 0 1692400 -222.39258 -222.39258 0.47738127 0.39382304 -0.74394465 1.7822654 -222.39258 0 1692500 -222.39258 -222.39258 -0.67904575 -0.92262841 0.4293549 -1.5438638 -222.39258 0 1692600 -222.39258 -222.39258 -0.022068096 -0.049030369 -0.00094865853 -0.016225262 -222.39258 0 1692611 -222.39258 -222.39258 0.0084752093 0.013830865 0.015464444 -0.0038696812 -222.39258 0 Loop time of 4.49362 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.390306946 -222.392581537 -222.392581537 Force two-norm initial, final = 0.721653 8.25165e-05 Force max component initial, final = 0.607567 3.40952e-05 Final line search alpha, max atom move = 1 3.40952e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6869 | 3.6869 | 3.6869 | 0.0 | 82.05 Neigh | 0.39751 | 0.39751 | 0.39751 | 0.0 | 8.85 Comm | 0.13833 | 0.13833 | 0.13833 | 0.0 | 3.08 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.02 Other | | 0.2699 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 94 Dangerous builds = 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 : 1692611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692611 -222.43044 -222.43044 -45.246711 -138.32452 147.43469 -144.85031 -222.43044 0 1692700 -222.43118 -222.43118 -0.2044703 0.54616515 3.210405 -4.3699811 -222.43118 0 1692800 -222.43119 -222.43119 0.44594706 -0.63439262 4.4762687 -2.5040349 -222.43119 0 1692900 -222.4312 -222.4312 -0.13189147 -0.28354822 -0.1272114 0.015085199 -222.4312 0 1693000 -222.4312 -222.4312 0.045010655 0.057390812 0.035288474 0.042352679 -222.4312 0 1693100 -222.4312 -222.4312 0.0020728249 0.0033343891 -0.00030375448 0.0031878401 -222.4312 0 1693200 -222.4312 -222.4312 6.5855596e-05 0.0014633518 -0.00034801128 -0.00091777374 -222.4312 0 1693300 -222.4312 -222.4312 -0.00010245746 -6.7814726e-05 -0.00013785409 -0.00010170358 -222.4312 0 1693400 -222.4312 -222.4312 -5.0889623e-09 -3.5673976e-08 -1.1971485e-08 3.2378575e-08 -222.4312 0 1693403 -222.4312 -222.4312 3.9339599e-10 -5.1161259e-08 8.1163422e-08 -2.8821974e-08 -222.4312 0 Loop time of 8.18394 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.430441005 -222.43119842 -222.43119842 Force two-norm initial, final = 0.554222 2.21226e-10 Force max component initial, final = 0.325128 1.78916e-10 Final line search alpha, max atom move = 1 1.78916e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0229 | 7.0229 | 7.0229 | 0.0 | 85.81 Neigh | 0.32803 | 0.32803 | 0.32803 | 0.0 | 4.01 Comm | 0.25427 | 0.25427 | 0.25427 | 0.0 | 3.11 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.02 Other | | 0.5769 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693403 -222.43977 -222.43977 -9.0536519 -158.75491 162.22691 -30.632956 -222.43977 0 1693500 -222.43993 -222.43993 -0.3679765 -0.68909259 0.24078409 -0.655621 -222.43993 0 1693600 -222.43993 -222.43993 -0.049952465 -0.027360888 -0.01825807 -0.10423844 -222.43993 0 1693700 -222.43993 -222.43993 -0.012445093 0.03417449 -0.045350514 -0.026159256 -222.43993 0 1693800 -222.43993 -222.43993 0.00014314863 0.00012995026 0.00013576224 0.00016373338 -222.43993 0 1693806 -222.43993 -222.43993 -1.6032878e-05 -2.009593e-05 -2.8718888e-05 7.1618584e-07 -222.43993 0 Loop time of 4.1104 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.439774951 -222.439933391 -222.439933391 Force two-norm initial, final = 0.505559 3.798e-07 Force max component initial, final = 0.357709 7.15119e-08 Final line search alpha, max atom move = 1 7.15119e-08 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7258 | 3.7258 | 3.7258 | 0.0 | 90.64 Neigh | 0.074575 | 0.074575 | 0.074575 | 0.0 | 1.81 Comm | 0.069386 | 0.069386 | 0.069386 | 0.0 | 1.69 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.02 Other | | 0.2397 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1693806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693806 -222.42273 -222.42273 16.817098 -183.29286 167.69493 66.049224 -222.42273 0 1693900 -222.423 -222.423 -0.50313051 0.74513927 -1.3272466 -0.9272842 -222.423 0 1694000 -222.423 -222.423 0.021394104 0.10931841 0.052715492 -0.097851591 -222.423 0 1694100 -222.423 -222.423 -0.066031706 -0.1501472 -0.051926403 0.0039784881 -222.423 0 1694200 -222.423 -222.423 -0.0095654258 -0.014580202 -0.0057300026 -0.0083860726 -222.423 0 1694300 -222.423 -222.423 2.4636715e-05 -0.00036241569 -0.0001645353 0.00060086113 -222.423 0 1694331 -222.423 -222.423 -2.3109219e-05 -0.00039587869 -2.0328502e-05 0.00034687954 -222.423 0 Loop time of 5.29036 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 = -222.422727943 -222.422999489 -222.422999489 Force two-norm initial, final = 0.56808 1.16296e-06 Force max component initial, final = 0.40415 8.73217e-07 Final line search alpha, max atom move = 1 8.73217e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7084 | 4.7084 | 4.7084 | 0.0 | 89.00 Neigh | 0.13488 | 0.13488 | 0.13488 | 0.0 | 2.55 Comm | 0.11853 | 0.11853 | 0.11853 | 0.0 | 2.24 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.00 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.02 Other | | 0.3273 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 26 Dangerous builds = 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 : 1694331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694331 -222.45421 -222.45421 -31.401543 -1.5006215 24.563025 -117.26703 -222.45421 0 1694400 -222.45462 -222.45462 -7.9271391 -6.9649362 -17.153381 0.33690046 -222.45462 0 1694500 -222.45464 -222.45464 0.10645359 0.047072057 0.39761028 -0.12532157 -222.45464 0 1694600 -222.45464 -222.45464 0.10526208 0.26153394 0.14329643 -0.089044142 -222.45464 0 1694700 -222.45464 -222.45464 0.02242694 0.017210951 -0.00012189453 0.050191763 -222.45464 0 1694770 -222.45464 -222.45464 -7.8293793e-07 6.962692e-06 -1.0150768e-05 8.3926215e-07 -222.45464 0 Loop time of 4.59006 on 1 procs for 439 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.454214286 -222.45464311 -222.45464311 Force two-norm initial, final = 0.271656 4.88891e-08 Force max component initial, final = 0.258577 2.23797e-08 Final line search alpha, max atom move = 1 2.23797e-08 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0446 | 4.0446 | 4.0446 | 0.0 | 88.12 Neigh | 0.26899 | 0.26899 | 0.26899 | 0.0 | 5.86 Comm | 0.060197 | 0.060197 | 0.060197 | 0.0 | 1.31 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.02 Other | | 0.2152 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1694770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694770 -222.42343 -222.42343 31.247001 -197.5935 174.45419 116.88031 -222.42343 0 1694800 -222.42395 -222.42395 20.757007 8.1123319 5.6601402 48.49855 -222.42395 0 1694900 -222.42398 -222.42398 0.21627194 0.14437402 0.28732351 0.21711829 -222.42398 0 1695000 -222.42398 -222.42398 0.043993999 0.29399354 -0.13036372 -0.03164783 -222.42398 0 1695100 -222.42398 -222.42398 0.0042210406 0.0025408896 -0.010260694 0.020382926 -222.42398 0 1695200 -222.42398 -222.42398 0.00044685946 0.009013688 0.0065302453 -0.014203355 -222.42398 0 Loop time of 4.52273 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.423427291 -222.423976719 -222.423976719 Force two-norm initial, final = 0.638936 4.0636e-05 Force max component initial, final = 0.435666 3.13145e-05 Final line search alpha, max atom move = 1 3.13145e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7761 | 3.7761 | 3.7761 | 0.0 | 83.49 Neigh | 0.28414 | 0.28414 | 0.28414 | 0.0 | 6.28 Comm | 0.076542 | 0.076542 | 0.076542 | 0.0 | 1.69 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.00 Modify | 0.021228 | 0.021228 | 0.021228 | 0.0 | 0.47 Other | | 0.3646 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695200 -222.38031 -222.38031 51.030072 -184.63409 171.93377 165.79053 -222.38031 0 1695300 -222.38123 -222.38123 4.0435367 2.7970447 -1.3936813 10.727247 -222.38123 0 1695400 -222.38123 -222.38123 0.13167472 -0.776603 0.39728918 0.77433798 -222.38123 0 1695500 -222.38123 -222.38123 -0.031039937 0.2490136 0.055057209 -0.39719062 -222.38123 0 1695600 -222.38123 -222.38123 0.023733715 -0.0025133482 0.12549088 -0.05177639 -222.38123 0 1695700 -222.38123 -222.38123 0.018055565 0.029571101 0.010001295 0.014594298 -222.38123 0 1695800 -222.38123 -222.38123 0.01276368 0.015181031 0.0096659782 0.01344403 -222.38123 0 1695900 -222.38123 -222.38123 0.0023313475 0.0043835417 0.00079778918 0.0018127117 -222.38123 0 1696000 -222.38123 -222.38123 2.3344944e-07 5.4581419e-08 2.7672091e-07 3.6904599e-07 -222.38123 0 1696049 -222.38123 -222.38123 -9.9655915e-07 -4.0862872e-07 -7.5106924e-06 4.9296436e-06 -222.38123 0 Loop time of 8.60699 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.380307522 -222.38123166 -222.38123166 Force two-norm initial, final = 0.67164 2.0134e-08 Force max component initial, final = 0.407123 1.65589e-08 Final line search alpha, max atom move = 1 1.65589e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.538 | 7.538 | 7.538 | 0.0 | 87.58 Neigh | 0.19794 | 0.19794 | 0.19794 | 0.0 | 2.30 Comm | 0.22603 | 0.22603 | 0.22603 | 0.0 | 2.63 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0016825 | 0.0016825 | 0.0016825 | 0.0 | 0.02 Other | | 0.643 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 1696049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696049 -222.33369 -222.33369 68.944319 -156.32514 160.30589 202.85221 -222.33369 0 1696100 -222.33482 -222.33482 -5.4023492 -9.8679095 -5.1383847 -1.2007534 -222.33482 0 1696200 -222.33486 -222.33486 0.038940037 0.34190158 0.046355433 -0.2714369 -222.33486 0 1696300 -222.33486 -222.33486 -0.18190679 -0.14069029 -0.023255771 -0.3817743 -222.33486 0 1696400 -222.33486 -222.33486 -0.0076439216 -0.0087950637 -0.0064473632 -0.0076893378 -222.33486 0 1696500 -222.33486 -222.33486 0.00053827833 0.0010734416 0.00041691581 0.00012447758 -222.33486 0 1696600 -222.33486 -222.33486 5.7153867e-07 6.0861677e-07 5.1626565e-07 5.8973361e-07 -222.33486 0 1696671 -222.33486 -222.33486 2.0518893e-08 2.5826726e-08 1.3178739e-08 2.2551215e-08 -222.33486 0 Loop time of 6.467 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.333686796 -222.334858173 -222.334858173 Force two-norm initial, final = 0.673855 1.00124e-10 Force max component initial, final = 0.447348 5.69804e-11 Final line search alpha, max atom move = 1 5.69804e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5642 | 5.5642 | 5.5642 | 0.0 | 86.04 Neigh | 0.28645 | 0.28645 | 0.28645 | 0.0 | 4.43 Comm | 0.12927 | 0.12927 | 0.12927 | 0.0 | 2.00 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.02 Other | | 0.4857 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 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 : 1696671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696671 -222.29031 -222.29031 52.350679 -144.59431 112.90245 188.7439 -222.29031 0 1696700 -222.29119 -222.29119 -1.2116101 -13.818316 6.6452568 3.5382286 -222.29119 0 1696800 -222.2913 -222.2913 0.21922976 -1.0902266 2.3998907 -0.65197475 -222.2913 0 1696900 -222.2913 -222.2913 0.64769858 0.9137116 0.44253448 0.58684966 -222.2913 0 1697000 -222.2913 -222.2913 0.076788306 -0.34399471 0.23349542 0.34086421 -222.2913 0 1697100 -222.2913 -222.2913 -0.049165411 -0.092767003 -0.0095679626 -0.045161266 -222.2913 0 1697200 -222.2913 -222.2913 -0.054938525 -0.0012064201 -0.077447074 -0.086162081 -222.2913 0 1697300 -222.2913 -222.2913 0.043417275 0.016729561 0.11300156 0.00052070086 -222.2913 0 1697400 -222.2913 -222.2913 0.0055125507 -0.063550844 0.14893569 -0.068847193 -222.2913 0 1697500 -222.2913 -222.2913 -1.3601603e-05 -1.7412915e-05 0.00048332251 -0.0005067144 -222.2913 0 1697600 -222.2913 -222.2913 1.1877865e-06 -5.6930794e-06 2.4884582e-05 -1.5628143e-05 -222.2913 0 1697700 -222.2913 -222.2913 5.6807036e-09 2.7147246e-07 -9.1929991e-08 -1.6250036e-07 -222.2913 0 1697800 -222.2913 -222.2913 -2.987388e-10 6.9897632e-09 5.9445128e-09 -1.3830492e-08 -222.2913 0 1697900 -222.2913 -222.2913 -3.8514533e-09 -4.8425205e-09 -2.4377346e-09 -4.2741048e-09 -222.2913 0 1697906 -222.2913 -222.2913 -9.8650673e-10 9.5383496e-10 3.4670579e-09 -7.3804131e-09 -222.2913 0 Loop time of 12.4422 on 1 procs for 1235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.290309578 -222.291298951 -222.291298951 Force two-norm initial, final = 0.587972 1.85745e-11 Force max component initial, final = 0.416304 1.62774e-11 Final line search alpha, max atom move = 1 1.62774e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.953 | 10.953 | 10.953 | 0.0 | 88.03 Neigh | 0.2469 | 0.2469 | 0.2469 | 0.0 | 1.98 Comm | 0.33403 | 0.33403 | 0.33403 | 0.0 | 2.68 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.043229 | 0.043229 | 0.043229 | 0.0 | 0.35 Other | | 0.8645 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 62 Dangerous builds = 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 : 1697906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697906 -222.25446 -222.25446 65.298606 -91.914024 118.66139 169.14845 -222.25446 0 1698000 -222.25522 -222.25522 3.3005843 -1.6432243 6.386014 5.1589633 -222.25522 0 1698100 -222.25522 -222.25522 -0.44874751 -0.68588218 -0.39377309 -0.26658725 -222.25522 0 1698200 -222.25522 -222.25522 -0.32335309 -0.3470405 -0.15895561 -0.46406316 -222.25522 0 1698283 -222.25522 -222.25522 -0.010269928 -0.0094856324 -0.0031303442 -0.018193808 -222.25522 0 Loop time of 3.98404 on 1 procs for 377 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.254456804 -222.255224086 -222.255224086 Force two-norm initial, final = 0.505615 7.75161e-05 Force max component initial, final = 0.373132 4.01339e-05 Final line search alpha, max atom move = 1 4.01339e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3996 | 3.3996 | 3.3996 | 0.0 | 85.33 Neigh | 0.29745 | 0.29745 | 0.29745 | 0.0 | 7.47 Comm | 0.03783 | 0.03783 | 0.03783 | 0.0 | 0.95 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.021141 | 0.021141 | 0.021141 | 0.0 | 0.53 Other | | 0.2279 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1698283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698283 -222.2297 -222.2297 46.817212 -57.836626 73.304628 124.98363 -222.2297 0 1698300 -222.23006 -222.23006 12.490677 15.006891 7.3866687 15.078472 -222.23006 0 1698400 -222.23017 -222.23017 -1.3532792 5.9068651 -5.9750472 -3.9916556 -222.23017 0 1698500 -222.23018 -222.23018 0.28943289 0.54051059 0.38730745 -0.059519379 -222.23018 0 1698600 -222.23018 -222.23018 0.13547629 0.10268532 -0.050946656 0.35469021 -222.23018 0 1698700 -222.23018 -222.23018 -0.089223346 -0.080291943 -0.22472348 0.037345383 -222.23018 0 1698800 -222.23018 -222.23018 -0.0073360301 -0.0073511742 -0.047159412 0.032502495 -222.23018 0 1698900 -222.23018 -222.23018 -0.011231927 -0.011994352 -0.022073001 0.00037157258 -222.23018 0 1698990 -222.23018 -222.23018 -0.00012561116 -0.00032116205 -5.9015249e-05 3.3438101e-06 -222.23018 0 Loop time of 7.46025 on 1 procs for 707 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.229700564 -222.230181396 -222.230181396 Force two-norm initial, final = 0.349414 4.24053e-06 Force max component initial, final = 0.275751 9.6456e-07 Final line search alpha, max atom move = 1 9.6456e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2645 | 6.2645 | 6.2645 | 0.0 | 83.97 Neigh | 0.48273 | 0.48273 | 0.48273 | 0.0 | 6.47 Comm | 0.16681 | 0.16681 | 0.16681 | 0.0 | 2.24 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.021747 | 0.021747 | 0.021747 | 0.0 | 0.29 Other | | 0.5243 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1698990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698990 -222.2177 -222.2177 12.744397 -42.662559 29.309977 51.585771 -222.2177 0 1699000 -222.21777 -222.21777 -9.2912615 -24.003512 -14.82586 10.955587 -222.21777 0 1699100 -222.21783 -222.21783 -0.64139065 -3.4219318 -2.1760291 3.673789 -222.21783 0 1699200 -222.21783 -222.21783 -0.094349972 -0.23208662 -0.62466217 0.57369887 -222.21783 0 1699300 -222.21783 -222.21783 -0.23273702 0.36148866 -0.77698517 -0.28271454 -222.21783 0 1699400 -222.21783 -222.21783 -0.10936392 -0.14426077 -0.16806873 -0.015762271 -222.21783 0 1699500 -222.21783 -222.21783 0.18390605 -0.18122546 0.32297787 0.40996574 -222.21783 0 1699600 -222.21783 -222.21783 0.000707853 0.04451066 -0.011611289 -0.030775812 -222.21783 0 1699700 -222.21783 -222.21783 0.14480781 0.12452387 0.15921986 0.1506797 -222.21783 0 1699800 -222.21783 -222.21783 -0.00060312094 -0.00022244307 -0.00089550087 -0.00069141889 -222.21783 0 1699900 -222.21783 -222.21783 -6.7589205e-05 0.00017523085 -0.00027588674 -0.00010211172 -222.21783 0 1700000 -222.21783 -222.21783 -1.5236184e-07 5.7069939e-07 -7.3427217e-07 -2.9351273e-07 -222.21783 0 1700075 -222.21783 -222.21783 -1.4970689e-09 -3.5488068e-08 5.2743139e-08 -2.1746277e-08 -222.21783 0 Loop time of 10.8579 on 1 procs for 1085 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.217701825 -222.217829783 -222.217829783 Force two-norm initial, final = 0.163947 1.68241e-10 Force max component initial, final = 0.11383 1.16386e-10 Final line search alpha, max atom move = 1 1.16386e-10 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5433 | 9.5433 | 9.5433 | 0.0 | 87.89 Neigh | 0.22835 | 0.22835 | 0.22835 | 0.0 | 2.10 Comm | 0.18554 | 0.18554 | 0.18554 | 0.0 | 1.71 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0021002 | 0.0021002 | 0.0021002 | 0.0 | 0.02 Other | | 0.8982 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1700075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700075 -222.21822 -222.21822 -0.39389274 -2.0364161 0.93638259 -0.08164466 -222.21822 0 1700100 -222.21822 -222.21822 0.12584173 -0.39410244 0.30607133 0.46555631 -222.21822 0 1700200 -222.21822 -222.21822 0.077233149 -0.16357494 0.30096717 0.094307223 -222.21822 0 1700300 -222.21822 -222.21822 0.021083178 0.013577047 0.063502381 -0.013829895 -222.21822 0 1700400 -222.21822 -222.21822 0.036040736 0.14714339 -0.001188953 -0.037832225 -222.21822 0 1700500 -222.21822 -222.21822 -0.0005302678 -0.0028567056 -4.0849375e-05 0.0013067515 -222.21822 0 1700600 -222.21822 -222.21822 -8.2759511e-07 -6.6155611e-06 1.5747723e-05 -1.1614947e-05 -222.21822 0 1700611 -222.21822 -222.21822 7.4904729e-07 1.6511583e-05 -5.6086372e-06 -8.6558038e-06 -222.21822 0 Loop time of 5.24671 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.218217335 -222.218223507 -222.218223507 Force two-norm initial, final = 0.00925098 6.61699e-08 Force max component initial, final = 0.00449391 3.64374e-08 Final line search alpha, max atom move = 1 3.64374e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6017 | 4.6017 | 4.6017 | 0.0 | 87.71 Neigh | 0.022847 | 0.022847 | 0.022847 | 0.0 | 0.44 Comm | 0.11745 | 0.11745 | 0.11745 | 0.0 | 2.24 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.02 Other | | 0.5035 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1700611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700611 -222.23103 -222.23103 -13.018844 37.904801 -26.390738 -50.570596 -222.23103 0 1700700 -222.23111 -222.23111 0.28746898 0.48050916 0.17928748 0.20261031 -222.23111 0 1700800 -222.23111 -222.23111 0.0016099221 -0.00071451637 0.032784002 -0.027239719 -222.23111 0 1700900 -222.23111 -222.23111 0.021778625 -0.00074631836 0.034926681 0.031155511 -222.23111 0 1701000 -222.23111 -222.23111 -0.00060221491 -0.0014063174 -0.00096714826 0.00056682091 -222.23111 0 1701100 -222.23111 -222.23111 -1.5697013e-06 -1.6217239e-06 -1.6022724e-06 -1.4851077e-06 -222.23111 0 1701200 -222.23111 -222.23111 -1.2105772e-08 -9.4230948e-09 -1.5729259e-08 -1.1164963e-08 -222.23111 0 1701292 -222.23111 -222.23111 1.1034949e-09 2.5508232e-09 1.5493847e-09 -7.8972323e-10 -222.23111 0 Loop time of 6.78256 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.231029769 -222.231110302 -222.231110302 Force two-norm initial, final = 0.153528 8.96117e-12 Force max component initial, final = 0.111598 5.62858e-12 Final line search alpha, max atom move = 1 5.62858e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1476 | 6.1476 | 6.1476 | 0.0 | 90.64 Neigh | 0.082137 | 0.082137 | 0.082137 | 0.0 | 1.21 Comm | 0.11941 | 0.11941 | 0.11941 | 0.0 | 1.76 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0013363 | 0.0013363 | 0.0013363 | 0.0 | 0.02 Other | | 0.4319 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1701292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701292 -222.25541 -222.25541 -31.548431 65.997089 -61.137157 -99.505223 -222.25541 0 1701300 -222.25562 -222.25562 7.403624 7.1295722 5.6466279 9.4346718 -222.25562 0 1701400 -222.25571 -222.25571 -2.007166 -3.7543894 1.3604206 -3.6275291 -222.25571 0 1701500 -222.25571 -222.25571 0.13364557 1.0587906 0.44109472 -1.0989486 -222.25571 0 1701600 -222.25571 -222.25571 0.13427631 1.0754366 0.10685192 -0.77945959 -222.25571 0 1701700 -222.25571 -222.25571 -0.067269779 0.10428855 -0.15000129 -0.15609659 -222.25571 0 1701800 -222.25571 -222.25571 -0.044075123 -0.12428105 -0.021176323 0.013232008 -222.25571 0 1701900 -222.25571 -222.25571 -0.0026499595 -0.0035267448 -0.0058137834 0.0013906498 -222.25571 0 1701969 -222.25571 -222.25571 6.200429e-05 4.0227096e-05 0.00030748179 -0.00016169602 -222.25571 0 Loop time of 6.93681 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.255407374 -222.255714244 -222.255714244 Force two-norm initial, final = 0.300701 1.74711e-06 Force max component initial, final = 0.219578 6.78513e-07 Final line search alpha, max atom move = 1 6.78513e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1522 | 6.1522 | 6.1522 | 0.0 | 88.69 Neigh | 0.18519 | 0.18519 | 0.18519 | 0.0 | 2.67 Comm | 0.11845 | 0.11845 | 0.11845 | 0.0 | 1.71 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.02 Other | | 0.4795 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1701969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701969 -222.29005 -222.29005 -41.754062 100.72152 -88.18709 -137.79661 -222.29005 0 1702000 -222.2906 -222.2906 -1.4389353 0.61261179 -5.3814824 0.45206466 -222.2906 0 1702100 -222.29064 -222.29064 0.31160455 1.3204671 -0.1857177 -0.19993581 -222.29064 0 1702200 -222.29064 -222.29064 -0.24545965 -0.47576143 -0.0045524915 -0.25606503 -222.29064 0 1702300 -222.29064 -222.29064 -0.0050316179 -0.0001696559 -0.0099000288 -0.0050251689 -222.29064 0 1702389 -222.29064 -222.29064 -0.0030161449 -0.0021310855 -0.003540843 -0.0033765063 -222.29064 0 Loop time of 4.3526 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 = -222.290048263 -222.290642448 -222.290642448 Force two-norm initial, final = 0.430192 1.17982e-05 Force max component initial, final = 0.30405 7.81296e-06 Final line search alpha, max atom move = 1 7.81296e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6059 | 3.6059 | 3.6059 | 0.0 | 82.84 Neigh | 0.33924 | 0.33924 | 0.33924 | 0.0 | 7.79 Comm | 0.079438 | 0.079438 | 0.079438 | 0.0 | 1.83 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.02 Other | | 0.3271 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 60 Dangerous builds = 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 : 1702389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702389 -222.33177 -222.33177 -41.600725 146.03101 -110.24077 -160.59242 -222.33177 0 1702400 -222.33244 -222.33244 -5.9211771 39.157127 -25.680341 -31.240318 -222.33244 0 1702500 -222.33261 -222.33261 0.9166015 -0.46165949 1.7942781 1.4171859 -222.33261 0 1702600 -222.33261 -222.33261 0.11884622 0.0012219751 0.57433253 -0.21901584 -222.33261 0 1702700 -222.33261 -222.33261 0.11128314 0.17642075 0.095963231 0.061465424 -222.33261 0 1702800 -222.33261 -222.33261 -0.04737174 -0.056415433 -0.069049551 -0.016650237 -222.33261 0 1702883 -222.33261 -222.33261 2.7792108e-08 -4.2414741e-05 4.7927583e-05 -5.4294657e-06 -222.33261 0 Loop time of 5.14405 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 = -222.331769711 -222.332609167 -222.332609167 Force two-norm initial, final = 0.543962 4.02749e-07 Force max component initial, final = 0.354312 1.05747e-07 Final line search alpha, max atom move = 1 1.05747e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3681 | 4.3681 | 4.3681 | 0.0 | 84.92 Neigh | 0.24514 | 0.24514 | 0.24514 | 0.0 | 4.77 Comm | 0.11966 | 0.11966 | 0.11966 | 0.0 | 2.33 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.02 Other | | 0.4099 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1702883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702883 -222.37601 -222.37601 -50.463993 159.05019 -139.46889 -170.97328 -222.37601 0 1702900 -222.37684 -222.37684 1.7936983 3.1141418 4.0453803 -1.7784273 -222.37684 0 1703000 -222.37699 -222.37699 -0.12704574 -0.081800249 -0.52400076 0.22466378 -222.37699 0 1703100 -222.37699 -222.37699 -0.0091566133 0.03169372 -0.053550972 -0.0056125877 -222.37699 0 1703200 -222.37699 -222.37699 0.01213211 0.074695595 0.024223196 -0.062522461 -222.37699 0 1703300 -222.37699 -222.37699 0.006622104 0.0022133967 0.011203469 0.0064494468 -222.37699 0 1703371 -222.37699 -222.37699 -0.00087923779 -0.00065203483 -0.00038545122 -0.0016002273 -222.37699 0 Loop time of 5.08469 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 = -222.376011345 -222.376994697 -222.376994697 Force two-norm initial, final = 0.607092 4.57919e-06 Force max component initial, final = 0.377174 3.53042e-06 Final line search alpha, max atom move = 1 3.53042e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.47 | 4.47 | 4.47 | 0.0 | 87.91 Neigh | 0.27286 | 0.27286 | 0.27286 | 0.0 | 5.37 Comm | 0.037844 | 0.037844 | 0.037844 | 0.0 | 0.74 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.02 Other | | 0.3028 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1703371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703371 -222.4176 -222.4176 -33.73418 195.49644 -159.01646 -137.68252 -222.4176 0 1703400 -222.41833 -222.41833 5.3351308 9.4990782 -0.33677888 6.843093 -222.41833 0 1703500 -222.41838 -222.41838 3.5552326 -8.822632 16.423197 3.0651329 -222.41838 0 1703600 -222.41841 -222.41841 0.19810864 0.10107685 -0.22594733 0.71919639 -222.41841 0 1703700 -222.41841 -222.41841 0.0088237382 -0.0071200805 0.051683728 -0.018092433 -222.41841 0 1703800 -222.41841 -222.41841 -0.00021674047 -0.00026011435 -0.00033555126 -5.4555789e-05 -222.41841 0 1703900 -222.41841 -222.41841 4.2998921e-05 -1.1118832e-05 8.4898711e-05 5.5216884e-05 -222.41841 0 1704000 -222.41841 -222.41841 -1.0628893e-07 -4.624449e-06 -8.4521476e-07 5.150797e-06 -222.41841 0 1704100 -222.41841 -222.41841 4.9977747e-08 8.2658982e-08 1.0058376e-08 5.7215882e-08 -222.41841 0 1704177 -222.41841 -222.41841 1.3125453e-08 3.9821516e-08 1.1379369e-08 -1.1824526e-08 -222.41841 0 Loop time of 8.26522 on 1 procs for 806 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.417596428 -222.418410386 -222.418410386 Force two-norm initial, final = 0.63887 9.6198e-11 Force max component initial, final = 0.431219 8.77989e-11 Final line search alpha, max atom move = 1 8.77989e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2028 | 7.2028 | 7.2028 | 0.0 | 87.15 Neigh | 0.27441 | 0.27441 | 0.27441 | 0.0 | 3.32 Comm | 0.18513 | 0.18513 | 0.18513 | 0.0 | 2.24 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0015395 | 0.0015395 | 0.0015395 | 0.0 | 0.02 Other | | 0.6011 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1704177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704177 -222.44897 -222.44897 -2.8774281 214.79815 -147.75538 -75.675049 -222.44897 0 1704200 -222.44935 -222.44935 3.2142961 16.116638 -13.42553 6.9517808 -222.44935 0 1704300 -222.44939 -222.44939 -0.22458147 -2.9421647 0.68908713 1.5793331 -222.44939 0 1704400 -222.4494 -222.4494 -0.24751402 -0.67540547 0.090030661 -0.15716724 -222.4494 0 1704500 -222.4494 -222.4494 -0.83905773 -0.2102845 -0.65335182 -1.6535369 -222.4494 0 1704600 -222.4494 -222.4494 -0.0097383622 0.0032723789 -0.0059002364 -0.026587229 -222.4494 0 1704700 -222.4494 -222.4494 -0.0010899844 -0.0046666086 0.0054470965 -0.004050441 -222.4494 0 1704762 -222.4494 -222.4494 0.00042753003 0.00055777041 -4.7739487e-05 0.00077255916 -222.4494 0 Loop time of 6.09819 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 = -222.448967325 -222.449397529 -222.449397529 Force two-norm initial, final = 0.601593 2.27087e-06 Force max component initial, final = 0.473753 1.70409e-06 Final line search alpha, max atom move = 1 1.70409e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.267 | 5.267 | 5.267 | 0.0 | 86.37 Neigh | 0.33487 | 0.33487 | 0.33487 | 0.0 | 5.49 Comm | 0.12423 | 0.12423 | 0.12423 | 0.0 | 2.04 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.02 Other | | 0.3708 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 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 : 1704762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704762 -222.46203 -222.46203 -12.395056 181.14342 -169.9316 -48.396984 -222.46203 0 1704800 -222.46223 -222.46223 0.72066391 9.9900909 -3.8432331 -3.984866 -222.46223 0 1704900 -222.46223 -222.46223 -0.126277 -1.0402088 0.85353701 -0.19215918 -222.46223 0 1705000 -222.46223 -222.46223 0.23256853 0.11344113 0.094743935 0.48952053 -222.46223 0 1705100 -222.46223 -222.46223 -0.020015153 -0.042501378 -0.063865543 0.046321463 -222.46223 0 1705200 -222.46223 -222.46223 -8.7358717e-05 0.00087061417 0.00031098407 -0.0014436744 -222.46223 0 1705211 -222.46223 -222.46223 0.0018114699 0.0050732036 -0.00038377718 0.00074498326 -222.46223 0 Loop time of 4.50063 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.462029083 -222.462233696 -222.462233696 Force two-norm initial, final = 0.558794 1.19891e-05 Force max component initial, final = 0.399522 1.11851e-05 Final line search alpha, max atom move = 1 1.11851e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9697 | 3.9697 | 3.9697 | 0.0 | 88.20 Neigh | 0.13682 | 0.13682 | 0.13682 | 0.0 | 3.04 Comm | 0.14025 | 0.14025 | 0.14025 | 0.0 | 3.12 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.02 Other | | 0.2529 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 30 Dangerous builds = 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 : 1705211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705211 -222.45001 -222.45001 -15.21625 134.82435 -185.50114 5.0280465 -222.45001 0 1705300 -222.45016 -222.45016 -0.13560382 -0.25286215 -0.30115916 0.14720985 -222.45016 0 1705400 -222.45016 -222.45016 -0.071966951 -0.17443441 -0.019755795 -0.021710649 -222.45016 0 1705500 -222.45016 -222.45016 0.0034866972 0.0067720084 0.011512638 -0.0078245547 -222.45016 0 1705600 -222.45016 -222.45016 0.00088456177 -0.00068470799 0.0022408336 0.0010975597 -222.45016 0 1705693 -222.45016 -222.45016 -1.8561047e-06 -3.2878401e-06 -5.2796797e-07 -1.752506e-06 -222.45016 0 Loop time of 4.77176 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 = -222.450009847 -222.45016449 -222.45016449 Force two-norm initial, final = 0.506549 1.11206e-08 Force max component initial, final = 0.40912 7.24912e-09 Final line search alpha, max atom move = 1 7.24912e-09 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2906 | 4.2906 | 4.2906 | 0.0 | 89.92 Neigh | 0.029232 | 0.029232 | 0.029232 | 0.0 | 0.61 Comm | 0.14059 | 0.14059 | 0.14059 | 0.0 | 2.95 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.02 Other | | 0.3103 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1705693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705693 -222.40852 -222.40852 41.23585 127.52056 -161.69887 157.88586 -222.40852 0 1705700 -222.40913 -222.40913 7.0293126 4.3895112 7.6334227 9.0650039 -222.40913 0 1705800 -222.40936 -222.40936 7.4139876 13.876341 2.124532 6.2410893 -222.40936 0 1705900 -222.40939 -222.40939 -0.65866081 -2.0452462 0.68275752 -0.61349378 -222.40939 0 1706000 -222.40939 -222.40939 -0.77072465 0.0056352852 -1.5218184 -0.79599082 -222.40939 0 1706100 -222.40939 -222.40939 0.010430338 -0.074522905 0.1292611 -0.023447183 -222.40939 0 1706188 -222.40939 -222.40939 0.0066161089 0.0092185466 0.0026662229 0.007963557 -222.40939 0 Loop time of 5.27718 on 1 procs for 495 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.408521414 -222.409387125 -222.409387125 Force two-norm initial, final = 0.579023 2.76464e-05 Force max component initial, final = 0.356612 2.03287e-05 Final line search alpha, max atom move = 1 2.03287e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3171 | 4.3171 | 4.3171 | 0.0 | 81.81 Neigh | 0.52197 | 0.52197 | 0.52197 | 0.0 | 9.89 Comm | 0.10515 | 0.10515 | 0.10515 | 0.0 | 1.99 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.00 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.02 Other | | 0.3319 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1706188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706188 -222.33786 -222.33786 70.600114 92.640246 -142.2003 261.3604 -222.33786 0 1706200 -222.33968 -222.33968 11.709943 -4.8667082 -39.109417 79.105955 -222.33968 0 1706300 -222.34012 -222.34012 -0.48463892 -0.6086961 -0.32226248 -0.52295819 -222.34012 0 1706400 -222.34013 -222.34013 -0.032914607 0.1099606 0.025604466 -0.23430889 -222.34013 0 1706500 -222.34013 -222.34013 0.03611434 -0.041362854 0.026460207 0.12324567 -222.34013 0 1706600 -222.34013 -222.34013 -5.2147685e-05 0.0001061699 -0.00038793464 0.00012532169 -222.34013 0 1706700 -222.34013 -222.34013 -4.5338845e-06 -2.4706788e-05 -2.6484482e-05 3.7589616e-05 -222.34013 0 1706800 -222.34013 -222.34013 -2.3650216e-08 -1.528385e-07 -1.8756561e-07 2.6945346e-07 -222.34013 0 1706900 -222.34013 -222.34013 -3.822882e-09 -4.2360556e-09 -4.0983169e-09 -3.1342735e-09 -222.34013 0 1706977 -222.34013 -222.34013 3.231611e-08 2.0262815e-08 5.4059582e-08 2.2625933e-08 -222.34013 0 Loop time of 7.97247 on 1 procs for 789 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.337860322 -222.340127732 -222.340127732 Force two-norm initial, final = 0.703831 1.44874e-10 Force max component initial, final = 0.576463 1.19282e-10 Final line search alpha, max atom move = 1 1.19282e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0101 | 7.0101 | 7.0101 | 0.0 | 87.93 Neigh | 0.27766 | 0.27766 | 0.27766 | 0.0 | 3.48 Comm | 0.17441 | 0.17441 | 0.17441 | 0.0 | 2.19 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0015793 | 0.0015793 | 0.0015793 | 0.0 | 0.02 Other | | 0.5085 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706977 -222.24262 -222.24262 96.216032 24.929487 -123.74909 387.46769 -222.24262 0 1707000 -222.24634 -222.24634 -6.3317707 -23.643468 2.7332596 1.9148958 -222.24634 0 1707100 -222.24691 -222.24691 -1.2313529 -1.6958067 0.15215587 -2.1504079 -222.24691 0 1707200 -222.24692 -222.24692 0.68884658 0.85734254 0.6149762 0.594221 -222.24692 0 1707300 -222.24692 -222.24692 -0.0251045 -0.095499011 0.017912253 0.0022732586 -222.24692 0 1707400 -222.24692 -222.24692 -0.1755842 0.13366795 -0.35799062 -0.30242992 -222.24692 0 1707500 -222.24692 -222.24692 0.0017141411 0.0089248543 0.016621974 -0.020404405 -222.24692 0 1707600 -222.24692 -222.24692 0.00021072197 6.7998207e-05 0.00023993857 0.00032422913 -222.24692 0 1707700 -222.24692 -222.24692 1.1301533e-06 1.3171486e-07 2.1144476e-06 1.1442974e-06 -222.24692 0 1707800 -222.24692 -222.24692 2.6650547e-09 3.3433892e-09 -1.2928274e-09 5.9446024e-09 -222.24692 0 1707809 -222.24692 -222.24692 -1.4859514e-09 -1.6953112e-09 -3.1914114e-09 4.288683e-10 -222.24692 0 Loop time of 8.56911 on 1 procs for 832 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.242615593 -222.246918677 -222.246918677 Force two-norm initial, final = 0.922819 1.43586e-11 Force max component initial, final = 0.854753 7.04301e-12 Final line search alpha, max atom move = 1 7.04301e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2087 | 7.2087 | 7.2087 | 0.0 | 84.12 Neigh | 0.37589 | 0.37589 | 0.37589 | 0.0 | 4.39 Comm | 0.12515 | 0.12515 | 0.12515 | 0.0 | 1.46 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.0016398 | 0.0016398 | 0.0016398 | 0.0 | 0.02 Other | | 0.8575 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1707809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707809 -222.12836 -222.12836 118.11557 -21.58668 -101.56963 477.503 -222.12836 0 1707900 -222.13455 -222.13455 -7.0995039 -12.407862 0.52441611 -9.4150662 -222.13455 0 1708000 -222.1346 -222.1346 1.1068714 -1.7846101 1.2717369 3.8334875 -222.1346 0 1708100 -222.1346 -222.1346 -0.48518528 -0.81411851 0.12740116 -0.76883849 -222.1346 0 1708200 -222.1346 -222.1346 0.18405532 0.0026803897 0.24166945 0.30781611 -222.1346 0 1708300 -222.1346 -222.1346 0.019461781 0.053391273 0.081659004 -0.076664934 -222.1346 0 1708400 -222.13461 -222.13461 -0.021458523 -0.016223348 -0.021291964 -0.026860255 -222.13461 0 1708500 -222.13461 -222.13461 0.002273258 0.017733987 0.0036598581 -0.014574071 -222.13461 0 1708587 -222.13461 -222.13461 -0.00077857629 -0.012620983 0.0096942809 0.00059097314 -222.13461 0 Loop time of 8.25205 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 = -222.128363052 -222.134605027 -222.134605027 Force two-norm initial, final = 1.10761 3.54821e-05 Force max component initial, final = 1.05362 2.78603e-05 Final line search alpha, max atom move = 1 2.78603e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9951 | 6.9951 | 6.9951 | 0.0 | 84.77 Neigh | 0.44152 | 0.44152 | 0.44152 | 0.0 | 5.35 Comm | 0.31297 | 0.31297 | 0.31297 | 0.0 | 3.79 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0015159 | 0.0015159 | 0.0015159 | 0.0 | 0.02 Other | | 0.5007 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1708587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708587 -222.00302 -222.00302 132.74604 -59.846673 -79.54153 537.62632 -222.00302 0 1708600 -222.00934 -222.00934 74.575348 -26.215968 173.14719 76.794818 -222.00934 0 1708700 -222.01061 -222.01061 2.0982233 3.060155 -0.94343613 4.1779511 -222.01061 0 1708800 -222.01062 -222.01062 0.28314716 0.23655864 0.95177805 -0.33889522 -222.01062 0 1708900 -222.01062 -222.01062 -0.044988198 -0.066170281 -0.070986379 0.0021920647 -222.01062 0 1709000 -222.01062 -222.01062 -9.263936e-05 -0.0021133464 0.001908108 -7.2679653e-05 -222.01062 0 1709100 -222.01062 -222.01062 -2.7410873e-06 -6.4949065e-06 -4.8013379e-06 3.0729823e-06 -222.01062 0 1709200 -222.01062 -222.01062 -3.2618833e-09 -4.6545618e-08 -2.6215373e-08 6.2975341e-08 -222.01062 0 1709298 -222.01062 -222.01062 6.0148173e-09 -1.9569532e-09 -1.1024197e-08 3.1025602e-08 -222.01062 0 Loop time of 7.34316 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.003019308 -222.010624056 -222.010624056 Force two-norm initial, final = 1.23917 7.29095e-11 Force max component initial, final = 1.18665 6.84658e-11 Final line search alpha, max atom move = 1 6.84658e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.301 | 6.301 | 6.301 | 0.0 | 85.81 Neigh | 0.4035 | 0.4035 | 0.4035 | 0.0 | 5.49 Comm | 0.10435 | 0.10435 | 0.10435 | 0.0 | 1.42 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.00 Modify | 0.017705 | 0.017705 | 0.017705 | 0.0 | 0.24 Other | | 0.5164 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 96 Dangerous builds = 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 : 1709298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709298 -221.87457 -221.87457 139.12219 -87.877119 -60.122028 565.36573 -221.87457 0 1709300 -221.87512 -221.87512 41.555616 76.387606 77.414922 -29.135681 -221.87512 0 1709400 -221.8826 -221.8826 39.449252 38.462862 49.87674 30.008154 -221.8826 0 1709500 -221.88269 -221.88269 0.027618244 0.20630884 0.34794252 -0.47139663 -221.88269 0 1709600 -221.8827 -221.8827 -0.10736673 1.5504617 -2.3654988 0.4929369 -221.8827 0 1709700 -221.8827 -221.8827 0.0028150157 0.010083282 0.0040436029 -0.005681838 -221.8827 0 1709800 -221.8827 -221.8827 0.0087005183 0.010243461 0.0082969829 0.0075611109 -221.8827 0 1709900 -221.8827 -221.8827 0.0011680795 0.001392667 0.0011267416 0.00098482984 -221.8827 0 1710000 -221.8827 -221.8827 0.00014652391 6.7871e-05 0.000119352 0.00025234872 -221.8827 0 1710100 -221.8827 -221.8827 -4.6897086e-09 2.6686497e-08 -1.3107015e-08 -2.7648608e-08 -221.8827 0 1710150 -221.8827 -221.8827 1.9104358e-09 7.2808458e-10 1.5754017e-09 3.4278212e-09 -221.8827 0 Loop time of 8.90433 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 = -221.87456752 -221.882695353 -221.882695353 Force two-norm initial, final = 1.30333 9.48537e-12 Force max component initial, final = 1.24831 7.5672e-12 Final line search alpha, max atom move = 1 7.5672e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5553 | 7.5553 | 7.5553 | 0.0 | 84.85 Neigh | 0.53425 | 0.53425 | 0.53425 | 0.0 | 6.00 Comm | 0.15189 | 0.15189 | 0.15189 | 0.0 | 1.71 Output | 0.0207 | 0.0207 | 0.0207 | 0.0 | 0.23 Modify | 0.001734 | 0.001734 | 0.001734 | 0.0 | 0.02 Other | | 0.6405 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1710150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710150 -221.74946 -221.74946 138.17135 -104.81171 -43.992133 563.31789 -221.74946 0 1710200 -221.75704 -221.75704 6.7660823 2.5368951 0.23248978 17.528862 -221.75704 0 1710300 -221.75729 -221.75729 -3.0318741 -0.4754754 -17.235812 8.6156651 -221.75729 0 1710400 -221.7573 -221.7573 0.50185593 1.3887486 0.0054821903 0.11133701 -221.7573 0 1710500 -221.7573 -221.7573 -0.1707267 0.11054202 -0.37348921 -0.24923291 -221.7573 0 1710600 -221.7573 -221.7573 0.018844657 -0.097517867 0.12859234 0.025459499 -221.7573 0 1710700 -221.7573 -221.7573 0.00040004507 0.00033948592 0.00021568968 0.00064495962 -221.7573 0 1710732 -221.7573 -221.7573 4.5414815e-05 6.7429794e-05 -1.5281953e-05 8.4096605e-05 -221.7573 0 Loop time of 6.16939 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 = -221.749460517 -221.757304953 -221.757304953 Force two-norm initial, final = 1.30133 5.95423e-07 Force max component initial, final = 1.24427 1.85727e-07 Final line search alpha, max atom move = 1 1.85727e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2737 | 5.2737 | 5.2737 | 0.0 | 85.48 Neigh | 0.35326 | 0.35326 | 0.35326 | 0.0 | 5.73 Comm | 0.19036 | 0.19036 | 0.19036 | 0.0 | 3.09 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.021527 | 0.021527 | 0.021527 | 0.0 | 0.35 Other | | 0.3303 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 114 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 : 1710732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710732 -221.63243 -221.63243 131.35284 -111.36032 -31.167709 536.58654 -221.63243 0 1710800 -221.63927 -221.63927 1.3988404 0.37950572 2.3784072 1.4386084 -221.63927 0 1710900 -221.63938 -221.63938 -0.47682014 -2.0182607 -0.53184246 1.1196427 -221.63938 0 1711000 -221.63938 -221.63938 -1.394385 -2.3154199 -3.2926075 1.4248726 -221.63938 0 1711100 -221.63939 -221.63939 0.031450332 0.48193437 0.13732423 -0.5249076 -221.63939 0 1711200 -221.63939 -221.63939 0.020856965 0.029003117 0.010036955 0.023530824 -221.63939 0 1711300 -221.63939 -221.63939 -0.0084384158 -0.019290757 -0.00091137778 -0.0051131131 -221.63939 0 1711335 -221.63939 -221.63939 -6.6117166e-05 -0.00016863619 0.00023828212 -0.00026799743 -221.63939 0 Loop time of 6.49183 on 1 procs for 603 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.632432323 -221.639392864 -221.639392864 Force two-norm initial, final = 1.24249 1.9465e-06 Force max component initial, final = 1.1857 5.92126e-07 Final line search alpha, max atom move = 1 5.92126e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4476 | 5.4476 | 5.4476 | 0.0 | 83.92 Neigh | 0.57925 | 0.57925 | 0.57925 | 0.0 | 8.92 Comm | 0.065599 | 0.065599 | 0.065599 | 0.0 | 1.01 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.02 Other | | 0.398 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711335 -221.52692 -221.52692 113.04953 -123.88402 -24.73708 487.76969 -221.52692 0 1711400 -221.53247 -221.53247 -12.823078 1.8664631 -20.108794 -20.226903 -221.53247 0 1711500 -221.53258 -221.53258 0.85015402 0.74244889 0.89765784 0.91035534 -221.53258 0 1711600 -221.53259 -221.53259 0.0088704147 -0.044336696 0.0066755441 0.064272396 -221.53259 0 1711700 -221.53259 -221.53259 0.031370058 0.01615855 0.041062055 0.03688957 -221.53259 0 1711800 -221.53259 -221.53259 0.0016157807 0.0027631739 0.010001868 -0.0079176998 -221.53259 0 1711827 -221.53259 -221.53259 -1.4105462e-05 -0.00045536704 0.00029364936 0.0001194013 -221.53259 0 Loop time of 5.13516 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 = -221.526923272 -221.532586066 -221.532586066 Force two-norm initial, final = 1.13979 1.98127e-06 Force max component initial, final = 1.07825 1.00715e-06 Final line search alpha, max atom move = 1 1.00715e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2103 | 4.2103 | 4.2103 | 0.0 | 81.99 Neigh | 0.39413 | 0.39413 | 0.39413 | 0.0 | 7.68 Comm | 0.19776 | 0.19776 | 0.19776 | 0.0 | 3.85 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.021368 | 0.021368 | 0.021368 | 0.0 | 0.42 Other | | 0.3114 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 89 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711827 -221.43552 -221.43552 97.819801 -116.77932 -17.912544 428.15127 -221.43552 0 1711900 -221.43977 -221.43977 -1.0553984 -1.5381717 -0.94295344 -0.68506991 -221.43977 0 1712000 -221.43982 -221.43982 0.30939733 -1.052725 1.1851725 0.79574449 -221.43982 0 1712100 -221.43982 -221.43982 0.22589722 0.013797754 0.48386459 0.18002933 -221.43982 0 1712200 -221.43982 -221.43982 -0.060579677 -0.10923474 -0.06064836 -0.011855925 -221.43982 0 1712300 -221.43982 -221.43982 -0.022232754 -0.046234112 -0.18434005 0.1638759 -221.43982 0 1712400 -221.43982 -221.43982 -0.020770325 -0.076869998 -0.020443422 0.035002446 -221.43982 0 1712500 -221.43982 -221.43982 0.0023308071 0.0019868096 0.0018643315 0.0031412801 -221.43982 0 1712600 -221.43982 -221.43982 -6.579867e-06 3.9080103e-05 7.6384109e-05 -0.00013520381 -221.43982 0 1712673 -221.43982 -221.43982 2.7306384e-07 -8.446546e-08 1.0073582e-07 8.0292117e-07 -221.43982 0 Loop time of 8.60377 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 = -221.435516546 -221.439821722 -221.439821722 Force two-norm initial, final = 1.00432 5.06918e-09 Force max component initial, final = 0.946793 1.77539e-09 Final line search alpha, max atom move = 1 1.77539e-09 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5951 | 7.5951 | 7.5951 | 0.0 | 88.28 Neigh | 0.35291 | 0.35291 | 0.35291 | 0.0 | 4.10 Comm | 0.17336 | 0.17336 | 0.17336 | 0.0 | 2.01 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0016415 | 0.0016415 | 0.0016415 | 0.0 | 0.02 Other | | 0.4805 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 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 : 1712673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712673 -221.35913 -221.35913 81.153564 -102.49511 -13.596696 359.5525 -221.35913 0 1712700 -221.36188 -221.36188 -3.4878041 -15.813803 4.8907528 0.45963812 -221.36188 0 1712800 -221.36214 -221.36214 0.55943118 0.44254074 0.84705854 0.38869427 -221.36214 0 1712900 -221.36214 -221.36214 -0.80265156 -0.058957919 -1.3443488 -1.0046479 -221.36214 0 1713000 -221.36214 -221.36214 0.012842392 0.045969178 -0.023442655 0.016000652 -221.36214 0 1713040 -221.36214 -221.36214 0.0001985015 0.0053580147 0.003931416 -0.0086939262 -221.36214 0 Loop time of 3.88651 on 1 procs for 367 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.359125137 -221.362141139 -221.362141139 Force two-norm initial, final = 0.845738 2.56381e-05 Force max component initial, final = 0.795347 1.92301e-05 Final line search alpha, max atom move = 1 1.92301e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1434 | 3.1434 | 3.1434 | 0.0 | 80.88 Neigh | 0.25297 | 0.25297 | 0.25297 | 0.0 | 6.51 Comm | 0.11912 | 0.11912 | 0.11912 | 0.0 | 3.06 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.02 Other | | 0.3702 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713040 -221.29915 -221.29915 48.727286 -98.32632 -17.008562 261.51674 -221.29915 0 1713100 -221.30083 -221.30083 0.087253511 -1.0941711 2.8573641 -1.5014325 -221.30083 0 1713200 -221.30088 -221.30088 0.48656521 0.063726224 -1.41754 2.8135094 -221.30088 0 1713300 -221.30088 -221.30088 -0.19365037 -0.085848208 -0.25025277 -0.24485012 -221.30088 0 1713400 -221.30088 -221.30088 -0.038977572 0.37291168 0.32684704 -0.81669143 -221.30088 0 1713500 -221.30088 -221.30088 0.012637657 0.01121527 0.039077177 -0.012379477 -221.30088 0 1713600 -221.30088 -221.30088 -0.001633237 -0.003561573 -0.0041344863 0.0027963482 -221.30088 0 1713700 -221.30088 -221.30088 3.8348931e-05 0.00016354922 9.9987331e-05 -0.00014848976 -221.30088 0 1713800 -221.30088 -221.30088 -5.0937125e-07 2.0732823e-05 -3.5702506e-06 -1.8690687e-05 -221.30088 0 1713900 -221.30088 -221.30088 -1.0030813e-08 -5.8781402e-08 -1.2849277e-08 4.153824e-08 -221.30088 0 1713927 -221.30088 -221.30088 -1.1816626e-09 3.7599684e-09 3.498315e-08 -4.2288106e-08 -221.30088 0 Loop time of 9.01731 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 = -221.299146668 -221.300878523 -221.300878523 Force two-norm initial, final = 0.633602 1.23666e-10 Force max component initial, final = 0.578643 9.35622e-11 Final line search alpha, max atom move = 1 9.35622e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8807 | 7.8807 | 7.8807 | 0.0 | 87.40 Neigh | 0.25554 | 0.25554 | 0.25554 | 0.0 | 2.83 Comm | 0.17472 | 0.17472 | 0.17472 | 0.0 | 1.94 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.0019045 | 0.0019045 | 0.0019045 | 0.0 | 0.02 Other | | 0.704 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 1713927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713927 -221.25551 -221.25551 43.417843 -59.984225 -7.0618804 197.29963 -221.25551 0 1714000 -221.2565 -221.2565 -11.871968 -14.304684 -20.676928 -0.63429055 -221.2565 0 1714100 -221.25652 -221.25652 1.7598791 3.2454655 0.94343438 1.0907374 -221.25652 0 1714200 -221.25652 -221.25652 0.076933432 0.056992095 0.05804071 0.11576749 -221.25652 0 1714300 -221.25652 -221.25652 0.0063956211 -0.056280754 0.075087684 0.00037993334 -221.25652 0 1714400 -221.25652 -221.25652 -0.0013494799 0.0041405445 0.00082254953 -0.0090115338 -221.25652 0 1714500 -221.25652 -221.25652 0.0031509789 0.0032468506 0.0022984016 0.0039076846 -221.25652 0 1714600 -221.25652 -221.25652 -0.0013090427 -0.0021630263 -0.0015796714 -0.00018443029 -221.25652 0 1714700 -221.25652 -221.25652 -2.9957581e-05 -3.2511753e-05 -2.0981063e-05 -3.6379926e-05 -221.25652 0 1714800 -221.25652 -221.25652 2.1624006e-06 2.4033615e-06 1.4882053e-06 2.5956351e-06 -221.25652 0 1714845 -221.25652 -221.25652 1.4217358e-07 9.0468653e-07 1.1773285e-06 -1.6554943e-06 -221.25652 0 Loop time of 9.32877 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.255508978 -221.256523017 -221.256523017 Force two-norm initial, final = 0.467055 4.9962e-09 Force max component initial, final = 0.436631 3.66359e-09 Final line search alpha, max atom move = 1 3.66359e-09 Iterations, force evaluations = 918 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0364 | 8.0364 | 8.0364 | 0.0 | 86.15 Neigh | 0.35678 | 0.35678 | 0.35678 | 0.0 | 3.82 Comm | 0.24626 | 0.24626 | 0.24626 | 0.0 | 2.64 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.0019546 | 0.0019546 | 0.0019546 | 0.0 | 0.02 Other | | 0.687 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 1714845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714845 -221.22882 -221.22882 17.220699 -44.501982 -8.4882979 104.65238 -221.22882 0 1714900 -221.22912 -221.22912 -1.0052435 4.7608211 -5.5302072 -2.2463445 -221.22912 0 1715000 -221.22913 -221.22913 -0.17334715 -0.23511436 0.25994885 -0.54487595 -221.22913 0 1715100 -221.22913 -221.22913 -0.14777568 -0.21604142 -0.28981915 0.062533518 -221.22913 0 1715200 -221.22913 -221.22913 -0.52620781 -0.28872919 -0.48453408 -0.80536015 -221.22913 0 1715300 -221.22913 -221.22913 0.002101205 0.015123045 -0.018561619 0.0097421887 -221.22913 0 1715400 -221.22913 -221.22913 0.00011926763 0.0001325821 0.00011396519 0.00011125559 -221.22913 0 1715500 -221.22913 -221.22913 -1.0748227e-06 -1.2770114e-06 -5.4838945e-07 -1.3990673e-06 -221.22913 0 1715600 -221.22913 -221.22913 1.6661048e-08 -2.3251284e-08 -7.526986e-08 1.4850429e-07 -221.22913 0 1715700 -221.22913 -221.22913 4.5142233e-09 2.8663159e-09 1.8376511e-09 8.8387028e-09 -221.22913 0 1715750 -221.22913 -221.22913 6.0436462e-10 4.2154713e-09 2.1954842e-09 -4.5978617e-09 -221.22913 0 Loop time of 9.0274 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 = -221.228821758 -221.229130619 -221.229130619 Force two-norm initial, final = 0.258937 1.48387e-11 Force max component initial, final = 0.231639 1.01767e-11 Final line search alpha, max atom move = 1 1.01767e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.117 | 8.117 | 8.117 | 0.0 | 89.91 Neigh | 0.13134 | 0.13134 | 0.13134 | 0.0 | 1.45 Comm | 0.071632 | 0.071632 | 0.071632 | 0.0 | 0.79 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0017917 | 0.0017917 | 0.0017917 | 0.0 | 0.02 Other | | 0.7053 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 1715750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715750 -221.21874 -221.21874 25.470034 4.3105903 2.1953945 69.904118 -221.21874 0 1715800 -221.21882 -221.21882 1.0295877 0.41160219 0.04608302 2.6310779 -221.21882 0 1715900 -221.21882 -221.21882 0.00024786604 0.0079246396 -0.0060030472 -0.0011779943 -221.21882 0 1716000 -221.21882 -221.21882 0.0038400742 0.084300525 -0.030149147 -0.042631156 -221.21882 0 1716100 -221.21882 -221.21882 0.019953543 0.036867123 0.0072490301 0.015744477 -221.21882 0 1716200 -221.21882 -221.21882 -3.6149548e-05 -0.0010252697 -9.665334e-05 0.0010134744 -221.21882 0 1716279 -221.21882 -221.21882 -1.1346992e-06 -2.0932754e-05 2.1216006e-05 -3.687349e-06 -221.21882 0 Loop time of 5.35798 on 1 procs for 529 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.218735493 -221.218822265 -221.218822265 Force two-norm initial, final = 0.157268 6.69559e-08 Force max component initial, final = 0.154737 4.69664e-08 Final line search alpha, max atom move = 1 4.69664e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7381 | 4.7381 | 4.7381 | 0.0 | 88.43 Neigh | 0.13932 | 0.13932 | 0.13932 | 0.0 | 2.60 Comm | 0.1027 | 0.1027 | 0.1027 | 0.0 | 1.92 Output | 0.020529 | 0.020529 | 0.020529 | 0.0 | 0.38 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.02 Other | | 0.3562 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 1716279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716279 -221.22654 -221.22654 5.0919628 32.196168 -3.803203 -13.117076 -221.22654 0 1716300 -221.22658 -221.22658 0.21964856 4.6004099 -3.7189671 -0.22249716 -221.22658 0 1716400 -221.22659 -221.22659 0.31900042 2.0583641 -0.6995941 -0.40176874 -221.22659 0 1716500 -221.22659 -221.22659 -0.028567947 0.57915258 0.15555699 -0.82041341 -221.22659 0 1716600 -221.22659 -221.22659 0.050745073 0.17114373 -0.06902179 0.050113275 -221.22659 0 1716700 -221.22659 -221.22659 0.080422595 0.074456798 0.086144565 0.080666422 -221.22659 0 1716800 -221.22659 -221.22659 0.0099144658 0.086574302 -0.019925454 -0.036905451 -221.22659 0 1716900 -221.22659 -221.22659 0.0010743018 0.00056151265 0.0018858606 0.00077553222 -221.22659 0 1716904 -221.22659 -221.22659 0.0018110709 0.012528628 0.0072194782 -0.014314893 -221.22659 0 Loop time of 6.32441 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.226540189 -221.226591289 -221.226591289 Force two-norm initial, final = 0.0800643 4.5306e-05 Force max component initial, final = 0.0712737 3.169e-05 Final line search alpha, max atom move = 1 3.169e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5102 | 5.5102 | 5.5102 | 0.0 | 87.13 Neigh | 0.1756 | 0.1756 | 0.1756 | 0.0 | 2.78 Comm | 0.066034 | 0.066034 | 0.066034 | 0.0 | 1.04 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.02 Other | | 0.5711 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 1716904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716904 -221.25232 -221.25232 -28.960215 36.391165 -5.1669495 -118.10486 -221.25232 0 1717000 -221.25266 -221.25266 -0.075768632 0.30024682 0.13789255 -0.66544526 -221.25266 0 1717100 -221.25267 -221.25267 0.14169752 0.2657864 -0.014361532 0.1736677 -221.25267 0 1717200 -221.25267 -221.25267 -0.63211706 -0.8038538 -1.1887826 0.096285277 -221.25267 0 1717300 -221.25267 -221.25267 0.0049275744 0.0063377414 0.0042736895 0.0041712922 -221.25267 0 1717400 -221.25267 -221.25267 0.0010121205 0.0013637039 0.00088572015 0.00078693732 -221.25267 0 1717429 -221.25267 -221.25267 -0.00094451592 -0.00058495683 -0.00081065108 -0.0014379398 -221.25267 0 Loop time of 5.43503 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.252324333 -221.25266541 -221.25266541 Force two-norm initial, final = 0.279473 4.90276e-06 Force max component initial, final = 0.261454 3.18327e-06 Final line search alpha, max atom move = 1 3.18327e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.717 | 4.717 | 4.717 | 0.0 | 86.79 Neigh | 0.20341 | 0.20341 | 0.20341 | 0.0 | 3.74 Comm | 0.17754 | 0.17754 | 0.17754 | 0.0 | 3.27 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.02 Other | | 0.3359 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 1717429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717429 -221.29501 -221.29501 -47.435462 48.766082 3.6504054 -194.72287 -221.29501 0 1717500 -221.29591 -221.29591 -5.5917866 -3.9507401 -1.6882803 -11.136339 -221.29591 0 1717600 -221.29593 -221.29593 0.26467382 0.50702059 -0.040846106 0.32784698 -221.29593 0 1717700 -221.29593 -221.29593 0.43745252 1.0688954 0.088425444 0.15503669 -221.29593 0 1717800 -221.29593 -221.29593 0.39381593 0.5162105 0.088872772 0.57636452 -221.29593 0 1717900 -221.29593 -221.29593 0.0010051343 -0.0092507109 -0.003074968 0.015341082 -221.29593 0 1718000 -221.29593 -221.29593 8.1236096e-06 3.2731797e-05 1.412522e-05 -2.2486189e-05 -221.29593 0 1718100 -221.29593 -221.29593 -3.8452102e-07 8.6322858e-07 -1.1320079e-06 -8.8478375e-07 -221.29593 0 1718147 -221.29593 -221.29593 1.2379838e-07 5.1386789e-08 9.5691574e-08 2.2431677e-07 -221.29593 0 Loop time of 7.29872 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.295005632 -221.295926393 -221.295926393 Force two-norm initial, final = 0.45381 5.55939e-10 Force max component initial, final = 0.431023 4.9654e-10 Final line search alpha, max atom move = 1 4.9654e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3831 | 6.3831 | 6.3831 | 0.0 | 87.46 Neigh | 0.24104 | 0.24104 | 0.24104 | 0.0 | 3.30 Comm | 0.1317 | 0.1317 | 0.1317 | 0.0 | 1.80 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.021824 | 0.021824 | 0.021824 | 0.0 | 0.30 Other | | 0.5207 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 1718147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718147 -221.35364 -221.35364 -57.311568 79.991067 10.435485 -262.36126 -221.35364 0 1718200 -221.35529 -221.35529 -3.9491636 6.4078581 -2.3336357 -15.921713 -221.35529 0 1718300 -221.3554 -221.3554 -1.6883055 -3.0811109 0.17617978 -2.1599853 -221.3554 0 1718400 -221.3554 -221.3554 0.73481494 1.120772 -0.29720116 1.380874 -221.3554 0 1718500 -221.3554 -221.3554 0.51478965 0.45891324 1.7294505 -0.64399477 -221.3554 0 1718600 -221.3554 -221.3554 -0.18607533 -0.12095153 -0.25724785 -0.18002662 -221.3554 0 1718700 -221.3554 -221.3554 -0.081494962 -0.2616984 -0.10283993 0.12005344 -221.3554 0 1718800 -221.3554 -221.3554 0.072540439 0.035770413 0.0010269905 0.18082391 -221.3554 0 1718900 -221.3554 -221.3554 -0.064072954 -0.13213551 0.047971365 -0.10805471 -221.3554 0 1719000 -221.3554 -221.3554 -0.00069797643 0.0016059053 -0.0018458823 -0.0018539523 -221.3554 0 1719100 -221.3554 -221.3554 -0.0088405986 -0.0055843835 -0.0080962476 -0.012841165 -221.3554 0 1719200 -221.3554 -221.3554 -0.00025621516 -0.00028094618 -0.00026098936 -0.00022670995 -221.3554 0 1719300 -221.3554 -221.3554 -1.5625827e-06 -1.6825009e-06 1.652083e-06 -4.65733e-06 -221.3554 0 1719400 -221.3554 -221.3554 -3.3290702e-10 4.8912051e-10 -1.4085662e-09 -7.927538e-11 -221.3554 0 1719500 -221.3554 -221.3554 2.5697557e-10 -4.1928037e-10 1.1129075e-10 1.0789163e-09 -221.3554 0 1719509 -221.3554 -221.3554 2.1903843e-10 9.927193e-10 -6.8594932e-10 3.5034532e-10 -221.3554 0 Loop time of 13.8487 on 1 procs for 1362 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.353635404 -221.355403607 -221.355403607 Force two-norm initial, final = 0.6202 2.93821e-12 Force max component initial, final = 0.580646 2.19628e-12 Final line search alpha, max atom move = 1 2.19628e-12 Iterations, force evaluations = 1362 2724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.238 | 12.238 | 12.238 | 0.0 | 88.37 Neigh | 0.44763 | 0.44763 | 0.44763 | 0.0 | 3.23 Comm | 0.28441 | 0.28441 | 0.28441 | 0.0 | 2.05 Output | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.00 Modify | 0.018912 | 0.018912 | 0.018912 | 0.0 | 0.14 Other | | 0.8589 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1719509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719509 -221.42868 -221.42868 -74.078438 94.389787 13.137218 -329.76232 -221.42868 0 1719600 -221.43153 -221.43153 6.6363966 -8.7368916 2.5416952 26.104386 -221.43153 0 1719700 -221.43159 -221.43159 0.11404462 -0.18407062 0.059001927 0.46720256 -221.43159 0 1719800 -221.43159 -221.43159 -0.11156666 -0.47675222 0.24993429 -0.10788205 -221.43159 0 1719900 -221.43159 -221.43159 0.015312621 0.010517708 0.018308473 0.017111681 -221.43159 0 1719989 -221.43159 -221.43159 0.00032432953 0.00029666374 0.00036259317 0.00031373168 -221.43159 0 Loop time of 5.16875 on 1 procs for 480 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.428684388 -221.431593131 -221.431593131 Force two-norm initial, final = 0.775936 1.30325e-06 Force max component initial, final = 0.729638 8.02106e-07 Final line search alpha, max atom move = 1 8.02106e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3584 | 4.3584 | 4.3584 | 0.0 | 84.32 Neigh | 0.31251 | 0.31251 | 0.31251 | 0.0 | 6.05 Comm | 0.15816 | 0.15816 | 0.15816 | 0.0 | 3.06 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.02 Other | | 0.3386 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719989 -221.51907 -221.51907 -88.864862 107.25621 16.664951 -390.51575 -221.51907 0 1720000 -221.52227 -221.52227 5.4775145 48.384527 -16.473916 -15.478068 -221.52227 0 1720100 -221.52293 -221.52293 2.218351 -1.2912656 5.549247 2.3970715 -221.52293 0 1720200 -221.52303 -221.52303 0.016076156 -0.18396931 -0.088621715 0.32081949 -221.52303 0 1720300 -221.52303 -221.52303 0.024278967 -0.23252441 -0.18201257 0.48737388 -221.52303 0 1720400 -221.52303 -221.52303 -0.017471677 -0.012179969 -0.0078043914 -0.03243067 -221.52303 0 1720500 -221.52303 -221.52303 -0.0017436864 -0.00045608456 -0.0070538777 0.0022789031 -221.52303 0 1720600 -221.52303 -221.52303 -0.0021893781 -0.0012512303 -0.0034403566 -0.0018765475 -221.52303 0 1720700 -221.52303 -221.52303 -1.570759e-06 -2.469349e-06 -4.7289829e-06 2.486055e-06 -221.52303 0 1720800 -221.52303 -221.52303 -1.0379206e-08 -8.8088948e-09 -1.0838656e-08 -1.1490066e-08 -221.52303 0 1720856 -221.52303 -221.52303 3.5361871e-09 -2.9849812e-09 -1.9211687e-08 3.280523e-08 -221.52303 0 Loop time of 9.08374 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.51907351 -221.523028591 -221.523028591 Force two-norm initial, final = 0.916427 8.57739e-11 Force max component initial, final = 0.863804 7.25697e-11 Final line search alpha, max atom move = 1 7.25697e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6156 | 7.6156 | 7.6156 | 0.0 | 83.84 Neigh | 0.4717 | 0.4717 | 0.4717 | 0.0 | 5.19 Comm | 0.29092 | 0.29092 | 0.29092 | 0.0 | 3.20 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.001704 | 0.001704 | 0.001704 | 0.0 | 0.02 Other | | 0.7035 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1720856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720856 -221.62339 -221.62339 -101.91264 113.19248 22.588418 -441.5188 -221.62339 0 1720900 -221.62836 -221.62836 -1.0030414 -9.4795672 1.9509845 4.5194585 -221.62836 0 1721000 -221.62856 -221.62856 0.97589601 -0.016192799 4.164433 -1.2205521 -221.62856 0 1721100 -221.62858 -221.62858 -0.00031481734 -0.014276185 -0.012005488 0.025337221 -221.62858 0 1721200 -221.62858 -221.62858 -0.23646634 -0.2675783 -0.33486522 -0.10695551 -221.62858 0 1721300 -221.62858 -221.62858 -0.0018295668 -0.0012402292 0.0081626851 -0.012411156 -221.62858 0 1721400 -221.62858 -221.62858 -0.0039509573 -0.0025827392 0.013179765 -0.022449897 -221.62858 0 1721500 -221.62858 -221.62858 -0.0077539708 -0.0042062868 -0.012173927 -0.0068816987 -221.62858 0 1721600 -221.62858 -221.62858 -0.00041496982 -0.00052488918 0.0001573997 -0.00087741999 -221.62858 0 1721700 -221.62858 -221.62858 -3.2461331e-07 -8.7996337e-08 -6.3538992e-07 -2.5045367e-07 -221.62858 0 1721800 -221.62858 -221.62858 -2.2727596e-09 9.0030935e-09 -2.0247103e-08 4.4257305e-09 -221.62858 0 1721900 -221.62858 -221.62858 -1.7342457e-09 -6.2663277e-10 -3.515458e-09 -1.0606462e-09 -221.62858 0 1721957 -221.62858 -221.62858 2.7397762e-11 5.9816772e-10 -1.5285364e-10 -3.6312079e-10 -221.62858 0 Loop time of 11.38 on 1 procs for 1101 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.623386807 -221.628581278 -221.628581278 Force two-norm initial, final = 1.03222 2.5695e-12 Force max component initial, final = 0.976317 1.32202e-12 Final line search alpha, max atom move = 1 1.32202e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5235 | 9.5235 | 9.5235 | 0.0 | 83.69 Neigh | 0.6815 | 0.6815 | 0.6815 | 0.0 | 5.99 Comm | 0.29972 | 0.29972 | 0.29972 | 0.0 | 2.63 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.0021734 | 0.0021734 | 0.0021734 | 0.0 | 0.02 Other | | 0.8728 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1721957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721957 -221.73904 -221.73904 -118.28212 100.52888 27.770595 -483.14584 -221.73904 0 1722000 -221.74504 -221.74504 -21.037666 -53.96754 -67.698803 58.553345 -221.74504 0 1722100 -221.74541 -221.74541 0.66722061 -0.0052236157 1.1530068 0.85387861 -221.74541 0 1722200 -221.74542 -221.74542 0.12806457 -0.21211894 0.29961073 0.29670193 -221.74542 0 1722300 -221.74542 -221.74542 0.31487475 0.6850667 0.040219199 0.21933834 -221.74542 0 1722400 -221.74542 -221.74542 -0.27035209 -0.22148743 -0.30970903 -0.27985981 -221.74542 0 1722500 -221.74542 -221.74542 -0.0056924135 -0.006296066 -0.0072721849 -0.0035089897 -221.74542 0 1722600 -221.74542 -221.74542 -0.00017153431 -5.3549466e-05 -0.00028571213 -0.00017534133 -221.74542 0 1722700 -221.74542 -221.74542 6.8282315e-08 3.4479635e-05 -3.3675528e-05 -5.9926067e-07 -221.74542 0 1722800 -221.74542 -221.74542 -2.9408346e-08 -9.0976897e-09 -1.8227395e-08 -6.0899952e-08 -221.74542 0 1722842 -221.74542 -221.74542 4.34731e-09 1.0389312e-08 -4.896043e-09 7.5486606e-09 -221.74542 0 Loop time of 9.22837 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.739036735 -221.745420461 -221.745420461 Force two-norm initial, final = 1.11873 3.08925e-11 Force max component initial, final = 1.06799 2.29524e-11 Final line search alpha, max atom move = 1 2.29524e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7938 | 7.7938 | 7.7938 | 0.0 | 84.45 Neigh | 0.61918 | 0.61918 | 0.61918 | 0.0 | 6.71 Comm | 0.13683 | 0.13683 | 0.13683 | 0.0 | 1.48 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0017407 | 0.0017407 | 0.0017407 | 0.0 | 0.02 Other | | 0.6766 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 136 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 : 1722842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722842 -221.86275 -221.86275 -123.95273 95.245541 38.982699 -506.08644 -221.86275 0 1722900 -221.86973 -221.86973 -22.137044 -16.996837 -0.27357375 -49.14072 -221.86973 0 1723000 -221.86995 -221.86995 1.5681366 -0.49953093 4.295185 0.90875555 -221.86995 0 1723100 -221.86995 -221.86995 -0.30278898 -0.27319372 -0.85888141 0.2237082 -221.86995 0 1723200 -221.86995 -221.86995 -0.14984254 -0.13683779 -0.20671908 -0.10597076 -221.86995 0 1723300 -221.86995 -221.86995 -0.010181751 -0.018436612 -0.033146147 0.021037506 -221.86995 0 1723400 -221.86995 -221.86995 0.0021665024 0.018926571 -0.023295758 0.010868695 -221.86995 0 1723500 -221.86995 -221.86995 -5.8321546e-05 -0.00027464392 0.00043548219 -0.00033580291 -221.86995 0 1723600 -221.86995 -221.86995 0.00045940524 0.00043950175 0.00047212462 0.00046658935 -221.86995 0 1723645 -221.86995 -221.86995 -1.9343153e-07 -3.9964725e-06 3.2467346e-06 1.6944327e-07 -221.86995 0 Loop time of 8.3335 on 1 procs for 803 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.862745058 -221.869952059 -221.869952059 Force two-norm initial, final = 1.16934 1.1682e-08 Force max component initial, final = 1.11827 8.8255e-09 Final line search alpha, max atom move = 1 8.8255e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3411 | 7.3411 | 7.3411 | 0.0 | 88.09 Neigh | 0.41048 | 0.41048 | 0.41048 | 0.0 | 4.93 Comm | 0.18622 | 0.18622 | 0.18622 | 0.0 | 2.23 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0016832 | 0.0016832 | 0.0016832 | 0.0 | 0.02 Other | | 0.3938 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723645 -221.98982 -221.98982 -124.85263 81.267281 53.216897 -509.04208 -221.98982 0 1723700 -221.99678 -221.99678 4.056317 -8.694289 5.9963287 14.866911 -221.99678 0 1723800 -221.99731 -221.99731 0.54496529 0.42982505 2.3994264 -1.1943556 -221.99731 0 1723900 -221.99733 -221.99733 -0.18659969 1.6660296 -1.5739825 -0.65184614 -221.99733 0 1724000 -221.99733 -221.99733 -0.023082549 0.058199102 0.053485053 -0.1809318 -221.99733 0 1724100 -221.99733 -221.99733 0.10974265 -0.10597097 0.63475098 -0.19955205 -221.99733 0 1724200 -221.99733 -221.99733 -0.063870531 -0.023569836 -0.16264385 -0.0053979118 -221.99733 0 1724300 -221.99733 -221.99733 0.048311487 0.010292079 0.18608359 -0.051441205 -221.99733 0 1724400 -221.99733 -221.99733 0.037969852 0.20865726 0.049390341 -0.14413804 -221.99733 0 1724500 -221.99733 -221.99733 -0.00018475053 -0.00015121168 0.00023308954 -0.00063612946 -221.99733 0 1724600 -221.99733 -221.99733 -4.7059127e-05 3.2145739e-05 -0.00022016899 4.6845866e-05 -221.99733 0 1724678 -221.99733 -221.99733 -8.7023923e-06 2.7952263e-06 -1.0149105e-05 -1.8753298e-05 -221.99733 0 Loop time of 10.8102 on 1 procs for 1033 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.989820296 -221.997329151 -221.997329151 Force two-norm initial, final = 1.17387 5.20167e-08 Force max component initial, final = 1.12435 4.14288e-08 Final line search alpha, max atom move = 1 4.14288e-08 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.239 | 9.239 | 9.239 | 0.0 | 85.46 Neigh | 0.53491 | 0.53491 | 0.53491 | 0.0 | 4.95 Comm | 0.29912 | 0.29912 | 0.29912 | 0.0 | 2.77 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.002141 | 0.002141 | 0.002141 | 0.0 | 0.02 Other | | 0.7347 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 172 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 : 1724678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724678 -222.11404 -222.11404 -119.80256 57.687556 70.731957 -487.8272 -222.11404 0 1724700 -222.11986 -222.11986 26.199085 16.828647 4.1473753 57.621232 -222.11986 0 1724800 -222.12091 -222.12091 4.0925716 -19.559387 -4.0662638 35.903365 -222.12091 0 1724900 -222.12114 -222.12114 1.1429955 -7.7614573 6.2116967 4.9787471 -222.12114 0 1725000 -222.12114 -222.12114 -0.7705737 0.20846442 -0.78395619 -1.7362293 -222.12114 0 1725100 -222.12115 -222.12115 -1.0901884 -0.75361704 -1.8185225 -0.69842564 -222.12115 0 1725200 -222.12115 -222.12115 -0.17017001 -0.36314417 -0.011734592 -0.13563127 -222.12115 0 1725300 -222.12115 -222.12115 0.0045853246 0.018108531 0.00088794578 -0.0052405029 -222.12115 0 1725400 -222.12115 -222.12115 0.00074181068 -0.0057776353 0.005799961 0.0022031064 -222.12115 0 1725500 -222.12115 -222.12115 0.00028385796 0.00036417377 0.00024572386 0.00024167624 -222.12115 0 1725537 -222.12115 -222.12115 -3.2821834e-07 -2.7266154e-06 -5.3835413e-06 7.1255016e-06 -222.12115 0 Loop time of 9.52462 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.114044397 -222.121146262 -222.121146262 Force two-norm initial, final = 1.12466 2.56899e-08 Force max component initial, final = 1.07708 1.57355e-08 Final line search alpha, max atom move = 1 1.57355e-08 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6235 | 7.6235 | 7.6235 | 0.0 | 80.04 Neigh | 1.0415 | 1.0415 | 1.0415 | 0.0 | 10.94 Comm | 0.36322 | 0.36322 | 0.36322 | 0.0 | 3.81 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0017779 | 0.0017779 | 0.0017779 | 0.0 | 0.02 Other | | 0.4942 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 284 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 : 1725537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725537 -222.22794 -222.22794 -121.79093 5.4893296 89.849312 -460.71143 -222.22794 0 1725600 -222.23388 -222.23388 1.6538483 0.95016979 -3.3698214 7.3811965 -222.23388 0 1725700 -222.23414 -222.23414 -6.9254949 -3.1125626 -8.1068124 -9.5571096 -222.23414 0 1725800 -222.23416 -222.23416 -1.0419007 -0.96646862 -0.20570595 -1.9535276 -222.23416 0 1725900 -222.23417 -222.23417 0.032870103 -0.007053984 0.039803267 0.065861025 -222.23417 0 1726000 -222.23417 -222.23417 0.19128635 0.14484683 0.4960171 -0.067004877 -222.23417 0 1726100 -222.23417 -222.23417 0.11674496 0.266521 0.24071788 -0.15700399 -222.23417 0 1726200 -222.23417 -222.23417 0.045436762 0.012131076 0.12449059 -0.00031137851 -222.23417 0 1726300 -222.23417 -222.23417 0.11933281 0.071222963 0.13389996 0.1528755 -222.23417 0 1726346 -222.23417 -222.23417 0.0006456487 -0.00048884268 0.0012226275 0.0012031613 -222.23417 0 Loop time of 9.09817 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.227937574 -222.234168876 -222.234168876 Force two-norm initial, final = 1.06233 9.08132e-06 Force max component initial, final = 1.01685 2.69734e-06 Final line search alpha, max atom move = 1 2.69734e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2321 | 7.2321 | 7.2321 | 0.0 | 79.49 Neigh | 1.1311 | 1.1311 | 1.1311 | 0.0 | 12.43 Comm | 0.1827 | 0.1827 | 0.1827 | 0.0 | 2.01 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0017102 | 0.0017102 | 0.0017102 | 0.0 | 0.02 Other | | 0.5503 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 282 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726346 -222.32546 -222.32546 -119.00213 -56.490772 109.44572 -409.96133 -222.32546 0 1726400 -222.32979 -222.32979 -5.8584336 24.310645 -38.219306 -3.666639 -222.32979 0 1726500 -222.33015 -222.33015 0.88286526 -2.3041515 12.646002 -7.6932545 -222.33015 0 1726600 -222.33023 -222.33023 -0.62481602 -2.3038061 3.2938718 -2.8645138 -222.33023 0 1726700 -222.33023 -222.33023 -1.3442105 -2.7319977 -0.24560528 -1.0550285 -222.33023 0 1726800 -222.33023 -222.33023 -0.058361074 0.01791371 -0.18063056 -0.012366373 -222.33023 0 1726900 -222.33023 -222.33023 0.095567929 0.15701204 -0.11214005 0.2418318 -222.33023 0 1727000 -222.33023 -222.33023 0.042849099 -0.0031783136 0.012634827 0.11909078 -222.33023 0 1727100 -222.33023 -222.33023 -0.18596968 -0.18673461 -0.25132186 -0.11985256 -222.33023 0 1727200 -222.33023 -222.33023 0.00014118186 -0.0011477131 -0.0005360786 0.0021073373 -222.33023 0 1727273 -222.33023 -222.33023 -1.2040081e-05 -9.5476432e-06 -1.1974101e-05 -1.4598498e-05 -222.33023 0 Loop time of 9.9737 on 1 procs for 927 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.325460747 -222.330231465 -222.330231465 Force two-norm initial, final = 0.965853 5.82206e-08 Force max component initial, final = 0.904527 3.2215e-08 Final line search alpha, max atom move = 1 3.2215e-08 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.281 | 8.281 | 8.281 | 0.0 | 83.03 Neigh | 0.71009 | 0.71009 | 0.71009 | 0.0 | 7.12 Comm | 0.24918 | 0.24918 | 0.24918 | 0.0 | 2.50 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0020595 | 0.0020595 | 0.0020595 | 0.0 | 0.02 Other | | 0.7311 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 200 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 : 1727273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727273 -222.40159 -222.40159 -92.329205 -109.36097 132.53925 -300.16589 -222.40159 0 1727300 -222.40404 -222.40404 9.6921967 40.071908 -15.783565 4.788247 -222.40404 0 1727400 -222.40431 -222.40431 -1.0870138 0.34259041 -0.36134001 -3.2422918 -222.40431 0 1727500 -222.40434 -222.40434 0.071956409 0.20744991 -0.24895839 0.25737771 -222.40434 0 1727600 -222.40434 -222.40434 -0.10260526 -0.36962927 0.82570723 -0.76389373 -222.40434 0 1727700 -222.40434 -222.40434 -0.036586396 -0.13656974 -0.020254811 0.04706536 -222.40434 0 1727800 -222.40434 -222.40434 -0.0085381588 -0.0041202355 -0.005731326 -0.015762915 -222.40434 0 1727891 -222.40434 -222.40434 -0.00023602949 -0.0016085948 0.00098859496 -8.8088651e-05 -222.40434 0 Loop time of 6.65161 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 = -222.401592076 -222.404337105 -222.404337105 Force two-norm initial, final = 0.778097 5.67555e-06 Force max component initial, final = 0.66207 3.54765e-06 Final line search alpha, max atom move = 1 3.54765e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6565 | 5.6565 | 5.6565 | 0.0 | 85.04 Neigh | 0.55435 | 0.55435 | 0.55435 | 0.0 | 8.33 Comm | 0.14454 | 0.14454 | 0.14454 | 0.0 | 2.17 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.021638 | 0.021638 | 0.021638 | 0.0 | 0.33 Other | | 0.2743 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 138 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 : 1727891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727891 -222.44902 -222.44902 -45.075737 -124.22519 157.07908 -168.0811 -222.44902 0 1727900 -222.44971 -222.44971 56.970203 39.863512 42.870349 88.176749 -222.44971 0 1728000 -222.45 -222.45 -0.24901964 -0.20649769 0.15962022 -0.70018144 -222.45 0 1728100 -222.45 -222.45 0.19528011 0.09261503 0.039595894 0.45362939 -222.45 0 1728200 -222.45 -222.45 0.6622272 0.68560659 1.0117212 0.28935383 -222.45 0 1728300 -222.45 -222.45 0.096241435 0.055661822 0.13937548 0.093687001 -222.45 0 1728400 -222.45001 -222.45001 0.0013301047 0.0021877682 0.001314467 0.00048807902 -222.45001 0 1728500 -222.45001 -222.45001 0.00020000693 1.3825128e-05 0.00019986639 0.00038632928 -222.45001 0 1728600 -222.45001 -222.45001 1.4208366e-07 2.1025242e-05 1.4032087e-05 -3.4631078e-05 -222.45001 0 1728622 -222.45001 -222.45001 -1.1110598e-07 -2.3851438e-05 1.3616773e-05 9.9013472e-06 -222.45001 0 Loop time of 7.32163 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.449024447 -222.450005095 -222.450005095 Force two-norm initial, final = 0.583805 8.17922e-08 Force max component initial, final = 0.370641 5.25999e-08 Final line search alpha, max atom move = 1 5.25999e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6285 | 6.6285 | 6.6285 | 0.0 | 90.53 Neigh | 0.099051 | 0.099051 | 0.099051 | 0.0 | 1.35 Comm | 0.11017 | 0.11017 | 0.11017 | 0.0 | 1.50 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.02 Other | | 0.4822 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 35 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728622 -222.46517 -222.46517 -15.451307 -161.93888 171.44469 -55.859729 -222.46517 0 1728700 -222.4654 -222.4654 -0.18247403 1.494536 -5.8206805 3.7787224 -222.4654 0 1728800 -222.4654 -222.4654 -0.54626029 -0.5632344 -0.64205934 -0.43348714 -222.4654 0 1728900 -222.4654 -222.4654 -0.5360133 -1.1111271 -0.51742403 0.020511196 -222.4654 0 1729000 -222.4654 -222.4654 -0.080603175 -0.096925583 -0.053326553 -0.091557388 -222.4654 0 1729100 -222.4654 -222.4654 -0.00010949488 -1.6222488e-05 1.2348926e-05 -0.00032461108 -222.4654 0 1729120 -222.4654 -222.4654 -0.00017452362 -0.00052276414 0.00019969344 -0.00020050016 -222.4654 0 Loop time of 5.08227 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.465169311 -222.465404196 -222.465404196 Force two-norm initial, final = 0.535475 1.34858e-06 Force max component initial, final = 0.378016 1.15292e-06 Final line search alpha, max atom move = 1 1.15292e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3938 | 4.3938 | 4.3938 | 0.0 | 86.45 Neigh | 0.1306 | 0.1306 | 0.1306 | 0.0 | 2.57 Comm | 0.14279 | 0.14279 | 0.14279 | 0.0 | 2.81 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.02 Other | | 0.4139 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1729120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729120 -222.45414 -222.45414 11.043312 -187.23978 177.49593 42.873789 -222.45414 0 1729200 -222.45435 -222.45435 -0.20394262 0.081680546 -0.092364571 -0.60114383 -222.45435 0 1729300 -222.45435 -222.45435 0.32001265 0.42244059 0.0020480234 0.53554935 -222.45435 0 1729400 -222.45435 -222.45435 -0.24456442 0.23688405 -0.53845695 -0.43212037 -222.45435 0 1729500 -222.45435 -222.45435 0.071005512 0.05754112 -0.0077362404 0.16321166 -222.45435 0 1729600 -222.45435 -222.45435 -0.014773813 -0.013521994 -0.020526286 -0.010273159 -222.45435 0 1729654 -222.45435 -222.45435 -0.00010864966 0.00063332049 -0.00048001562 -0.00047925387 -222.45435 0 Loop time of 5.36508 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.454142819 -222.454349738 -222.454349738 Force two-norm initial, final = 0.577267 4.00584e-06 Force max component initial, final = 0.412827 1.39686e-06 Final line search alpha, max atom move = 1 1.39686e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6948 | 4.6948 | 4.6948 | 0.0 | 87.51 Neigh | 0.034334 | 0.034334 | 0.034334 | 0.0 | 0.64 Comm | 0.13897 | 0.13897 | 0.13897 | 0.0 | 2.59 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.021464 | 0.021464 | 0.021464 | 0.0 | 0.40 Other | | 0.4753 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1729654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729654 -222.47752 -222.47752 -23.245273 -1.0650438 17.96051 -86.631286 -222.47752 0 1729700 -222.47775 -222.47775 -1.1912076 0.27179579 -3.6135682 -0.23185038 -222.47775 0 1729800 -222.47776 -222.47776 0.058862876 0.76304317 -0.41270067 -0.17375387 -222.47776 0 1729900 -222.47776 -222.47776 0.16956771 0.48617872 0.24643116 -0.22390674 -222.47776 0 1730000 -222.47776 -222.47776 0.084020236 0.29861932 0.04307144 -0.089630054 -222.47776 0 1730100 -222.47776 -222.47776 -0.057657673 -0.11414976 0.0067963675 -0.065619621 -222.47776 0 1730200 -222.47776 -222.47776 9.1555709e-05 -0.00022569291 0.00041682902 8.3531011e-05 -222.47776 0 1730202 -222.47776 -222.47776 -0.0063675959 -0.0024789004 -0.0069936062 -0.0096302812 -222.47776 0 Loop time of 5.62355 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.477522194 -222.47775734 -222.47775734 Force two-norm initial, final = 0.200627 2.69075e-05 Force max component initial, final = 0.19101 2.12345e-05 Final line search alpha, max atom move = 1 2.12345e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8859 | 4.8859 | 4.8859 | 0.0 | 86.88 Neigh | 0.27286 | 0.27286 | 0.27286 | 0.0 | 4.85 Comm | 0.084323 | 0.084323 | 0.084323 | 0.0 | 1.50 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.02 Other | | 0.3792 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 58 Dangerous builds = 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 : 1730202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730202 -222.45025 -222.45025 27.648011 -200.98385 181.86978 102.0581 -222.45025 0 1730300 -222.45071 -222.45071 -1.0416001 -3.7738228 -4.2806566 4.929679 -222.45071 0 1730400 -222.45071 -222.45071 -0.16185538 -0.22299345 -0.15155234 -0.11102033 -222.45071 0 1730500 -222.45071 -222.45071 -0.028647007 0.23773035 -0.33612633 0.012454961 -222.45071 0 1730600 -222.45071 -222.45071 0.11143064 0.11350521 0.084416882 0.13636983 -222.45071 0 1730700 -222.45071 -222.45071 -3.5202736e-06 -8.3142359e-05 0.00020745142 -0.00013486988 -222.45071 0 1730800 -222.45071 -222.45071 -1.5896666e-05 4.0872148e-05 -0.00010682966 1.8267517e-05 -222.45071 0 1730900 -222.45071 -222.45071 -4.3380054e-08 -6.4684855e-07 4.6203001e-07 5.467838e-08 -222.45071 0 1731000 -222.45071 -222.45071 5.9286245e-09 -2.7748935e-09 2.4025439e-08 -3.4646722e-09 -222.45071 0 1731030 -222.45071 -222.45071 -2.1191344e-10 5.3845368e-09 -9.3914271e-10 -5.0811344e-09 -222.45071 0 Loop time of 8.35041 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.450247214 -222.450710762 -222.450710762 Force two-norm initial, final = 0.64102 1.84262e-11 Force max component initial, final = 0.443117 1.18766e-11 Final line search alpha, max atom move = 1 1.18766e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.371 | 7.371 | 7.371 | 0.0 | 88.27 Neigh | 0.21847 | 0.21847 | 0.21847 | 0.0 | 2.62 Comm | 0.25734 | 0.25734 | 0.25734 | 0.0 | 3.08 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.017892 | 0.017892 | 0.017892 | 0.0 | 0.21 Other | | 0.4854 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1731030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731030 -222.40991 -222.40991 41.375042 -196.92264 170.03055 151.01721 -222.40991 0 1731100 -222.41069 -222.41069 -0.74504134 -1.1321509 -1.5275759 0.42460276 -222.41069 0 1731200 -222.41071 -222.41071 -0.010708757 0.65816226 0.2365372 -0.92682573 -222.41071 0 1731300 -222.41071 -222.41071 -0.22546905 0.32033374 -0.38262312 -0.61411777 -222.41071 0 1731400 -222.41071 -222.41071 -0.010145303 -0.03585399 -0.013413329 0.01883141 -222.41071 0 1731500 -222.41071 -222.41071 0.0063663652 0.011653602 0.0026274471 0.0048180469 -222.41071 0 1731571 -222.41071 -222.41071 -0.00021273798 7.2157042e-05 5.1251035e-05 -0.00076162203 -222.41071 0 Loop time of 5.5904 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.409907261 -222.4107065 -222.4107065 Force two-norm initial, final = 0.668272 2.84974e-06 Force max component initial, final = 0.434191 1.67916e-06 Final line search alpha, max atom move = 1 1.67916e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.898 | 4.898 | 4.898 | 0.0 | 87.61 Neigh | 0.21307 | 0.21307 | 0.21307 | 0.0 | 3.81 Comm | 0.17777 | 0.17777 | 0.17777 | 0.0 | 3.18 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.02 Other | | 0.3004 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1731571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731571 -222.36459 -222.36459 60.899223 -161.9926 168.24261 176.44766 -222.36459 0 1731600 -222.36555 -222.36555 3.1647781 1.9121739 1.4261179 6.1560425 -222.36555 0 1731700 -222.36564 -222.36564 -0.23063675 0.93532518 0.43214397 -2.0593794 -222.36564 0 1731800 -222.36564 -222.36564 0.21603306 0.12229893 0.26485148 0.26094879 -222.36564 0 1731900 -222.36564 -222.36564 0.087805147 0.17278141 0.12570894 -0.035074911 -222.36564 0 1732000 -222.36564 -222.36564 0.014136397 0.15200725 0.01219716 -0.12179521 -222.36564 0 1732100 -222.36564 -222.36564 0.006760214 -0.045122633 0.038561187 0.026842088 -222.36564 0 1732200 -222.36564 -222.36564 -0.0014385433 0.098723219 0.15221135 -0.2552502 -222.36564 0 1732300 -222.36564 -222.36564 -0.22501389 -0.19363867 -0.29324517 -0.18815784 -222.36564 0 1732400 -222.36564 -222.36564 2.8356196e-05 0.00097038509 -0.0021184282 0.0012331117 -222.36564 0 1732500 -222.36564 -222.36564 2.8474252e-06 -6.7983131e-06 4.279839e-06 1.106075e-05 -222.36564 0 1732600 -222.36564 -222.36564 5.4699041e-08 1.0489416e-07 8.5271007e-09 5.0675865e-08 -222.36564 0 1732603 -222.36564 -222.36564 1.8256623e-08 -2.0897083e-07 4.5537021e-07 -1.916295e-07 -222.36564 0 Loop time of 10.5805 on 1 procs for 1032 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.364593444 -222.365638177 -222.365638177 Force two-norm initial, final = 0.652349 1.53436e-09 Force max component initial, final = 0.389084 1.00408e-09 Final line search alpha, max atom move = 1 1.00408e-09 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1533 | 9.1533 | 9.1533 | 0.0 | 86.51 Neigh | 0.3795 | 0.3795 | 0.3795 | 0.0 | 3.59 Comm | 0.31991 | 0.31991 | 0.31991 | 0.0 | 3.02 Output | 0.04105 | 0.04105 | 0.04105 | 0.0 | 0.39 Modify | 0.0020335 | 0.0020335 | 0.0020335 | 0.0 | 0.02 Other | | 0.6847 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1732603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732603 -222.32201 -222.32201 44.770362 -153.96201 123.90166 164.37144 -222.32201 0 1732700 -222.32285 -222.32285 -1.1557811 -0.093250187 1.6481769 -5.0222701 -222.32285 0 1732800 -222.32286 -222.32286 -0.54101506 -0.033728485 -0.63286719 -0.9564495 -222.32286 0 1732900 -222.32286 -222.32286 0.39932162 0.7227942 0.22570369 0.24946697 -222.32286 0 1733000 -222.32286 -222.32286 -0.013912099 -0.059728318 -0.054568089 0.072560111 -222.32286 0 1733100 -222.32286 -222.32286 0.02049888 0.022054428 0.018099265 0.021342948 -222.32286 0 1733200 -222.32286 -222.32286 0.00012273253 -0.00092124609 0.0012555556 3.3888038e-05 -222.32286 0 1733203 -222.32286 -222.32286 -0.00012218338 0.00016701802 7.0101515e-05 -0.00060366968 -222.32286 0 Loop time of 6.29797 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.322014776 -222.32286236 -222.32286236 Force two-norm initial, final = 0.57373 2.457e-06 Force max component initial, final = 0.36252 1.33129e-06 Final line search alpha, max atom move = 1 1.33129e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2232 | 5.2232 | 5.2232 | 0.0 | 82.93 Neigh | 0.38044 | 0.38044 | 0.38044 | 0.0 | 6.04 Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 1.98 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.017478 | 0.017478 | 0.017478 | 0.0 | 0.28 Other | | 0.5517 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1733203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733203 -222.28687 -222.28687 57.620981 -91.811091 88.622865 176.05117 -222.28687 0 1733300 -222.28766 -222.28766 -0.4524651 0.63033344 0.49376937 -2.4814981 -222.28766 0 1733400 -222.28766 -222.28766 -0.17047542 -0.43521181 0.4473534 -0.52356786 -222.28766 0 1733500 -222.28766 -222.28766 0.44783413 1.2082467 -0.98439589 1.1196516 -222.28766 0 1733600 -222.28766 -222.28766 0.024460104 0.023523781 -0.074016441 0.12387297 -222.28766 0 1733683 -222.28766 -222.28766 1.6910057e-07 0.00074951099 0.0011753288 -0.0019243325 -222.28766 0 Loop time of 5.04244 on 1 procs for 480 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.286874436 -222.287658468 -222.287658468 Force two-norm initial, final = 0.48601 1.07892e-05 Force max component initial, final = 0.388322 4.24448e-06 Final line search alpha, max atom move = 1 4.24448e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2725 | 4.2725 | 4.2725 | 0.0 | 84.73 Neigh | 0.30666 | 0.30666 | 0.30666 | 0.0 | 6.08 Comm | 0.11917 | 0.11917 | 0.11917 | 0.0 | 2.36 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.017573 | 0.017573 | 0.017573 | 0.0 | 0.35 Other | | 0.3264 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733683 -222.26324 -222.26324 45.600996 -67.663256 83.969481 120.49676 -222.26324 0 1733700 -222.26358 -222.26358 -27.220345 -3.6502194 -41.473104 -36.537712 -222.26358 0 1733800 -222.26364 -222.26364 1.1159748 2.9384634 1.7264278 -1.3169668 -222.26364 0 1733900 -222.26364 -222.26364 0.31290212 0.29677471 0.032776059 0.6091556 -222.26364 0 1734000 -222.26364 -222.26364 -0.12584296 -0.0711045 -0.018827014 -0.28759736 -222.26364 0 1734100 -222.26364 -222.26364 -0.0074287172 -0.010710054 -0.013173316 0.0015972181 -222.26364 0 1734200 -222.26364 -222.26364 6.626804e-05 0.00041692064 -0.00039515273 0.00017703622 -222.26364 0 1734300 -222.26364 -222.26364 1.1623211e-05 -0.00030731913 0.00027136712 7.0821644e-05 -222.26364 0 1734400 -222.26364 -222.26364 1.5789282e-08 1.030958e-07 1.9291768e-07 -2.4864563e-07 -222.26364 0 1734500 -222.26364 -222.26364 -1.0776551e-08 1.3316475e-08 -4.0876304e-08 -4.7698236e-09 -222.26364 0 1734539 -222.26364 -222.26364 4.7010077e-09 5.6973997e-09 4.6273407e-09 3.7782827e-09 -222.26364 0 Loop time of 8.63475 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 = -222.263240975 -222.263642329 -222.263642329 Force two-norm initial, final = 0.361447 1.98528e-11 Force max component initial, final = 0.26583 1.25719e-11 Final line search alpha, max atom move = 1 1.25719e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6069 | 7.6069 | 7.6069 | 0.0 | 88.10 Neigh | 0.13554 | 0.13554 | 0.13554 | 0.0 | 1.57 Comm | 0.27484 | 0.27484 | 0.27484 | 0.0 | 3.18 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0016913 | 0.0016913 | 0.0016913 | 0.0 | 0.02 Other | | 0.6155 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1734539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734539 -222.25127 -222.25127 12.728086 -43.292704 31.214373 50.262589 -222.25127 0 1734600 -222.25135 -222.25135 -1.7594164 -3.0521531 -0.80219929 -1.423897 -222.25135 0 1734700 -222.25135 -222.25135 -0.14044559 -0.40986849 -0.18366432 0.17219605 -222.25135 0 1734800 -222.25135 -222.25135 -0.029436561 0.063040414 -0.1230866 -0.028263499 -222.25135 0 1734900 -222.25135 -222.25135 -0.53381889 -0.69978677 -0.12297124 -0.77869866 -222.25135 0 1735000 -222.25135 -222.25135 -0.0089180049 -0.0044724721 -0.047984653 0.02570311 -222.25135 0 1735062 -222.25135 -222.25135 -0.005909437 -0.0073975279 0.0021038175 -0.012434601 -222.25135 0 Loop time of 5.23953 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.251268828 -222.251354822 -222.251354822 Force two-norm initial, final = 0.164272 3.23116e-05 Force max component initial, final = 0.110897 2.74346e-05 Final line search alpha, max atom move = 1 2.74346e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6334 | 4.6334 | 4.6334 | 0.0 | 88.43 Neigh | 0.058179 | 0.058179 | 0.058179 | 0.0 | 1.11 Comm | 0.15903 | 0.15903 | 0.15903 | 0.0 | 3.04 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.02 Other | | 0.3878 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735062 -222.25143 -222.25143 13.824836 0.8412178 19.612356 21.020933 -222.25143 0 1735100 -222.25144 -222.25144 -0.47458877 -0.65150133 -1.4509095 0.67864451 -222.25144 0 1735200 -222.25144 -222.25144 0.34102743 -0.13221893 0.51749152 0.63780971 -222.25144 0 1735300 -222.25144 -222.25144 0.11729509 0.26483335 -0.20904796 0.29609987 -222.25144 0 1735400 -222.25144 -222.25144 0.078123974 0.060986565 -0.00019584355 0.1735812 -222.25144 0 1735500 -222.25144 -222.25144 0.0010435204 0.0089232627 0.005518108 -0.01131081 -222.25144 0 1735600 -222.25144 -222.25144 1.7279064e-05 -0.0001492661 0.00014023058 6.0872712e-05 -222.25144 0 1735636 -222.25144 -222.25144 4.488476e-07 -1.7188086e-06 8.8648998e-08 2.9767024e-06 -222.25144 0 Loop time of 5.6147 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.251430821 -222.251438819 -222.251438819 Force two-norm initial, final = 0.0638635 3.39144e-08 Force max component initial, final = 0.0463813 8.04967e-09 Final line search alpha, max atom move = 1 8.04967e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1367 | 5.1367 | 5.1367 | 0.0 | 91.49 Neigh | 0.021557 | 0.021557 | 0.021557 | 0.0 | 0.38 Comm | 0.11064 | 0.11064 | 0.11064 | 0.0 | 1.97 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.02 Other | | 0.3445 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 1735636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735636 -222.26399 -222.26399 1.0713959 41.89683 -9.8502942 -28.832348 -222.26399 0 1735700 -222.26406 -222.26406 0.32741983 0.30488451 0.57638185 0.10099314 -222.26406 0 1735800 -222.26406 -222.26406 0.085483723 -0.040068159 0.19220123 0.1043181 -222.26406 0 1735900 -222.26406 -222.26406 -0.10148087 0.048024619 -0.033455031 -0.31901218 -222.26406 0 1736000 -222.26406 -222.26406 -0.15283323 -0.029790825 -0.22191754 -0.20679133 -222.26406 0 1736100 -222.26406 -222.26406 -0.0012294732 -0.038353076 0.0043456202 0.030319036 -222.26406 0 1736200 -222.26406 -222.26406 -0.029288183 -0.13509804 0.059473569 -0.01224008 -222.26406 0 1736300 -222.26406 -222.26406 0.00028054853 -0.0058251031 -0.0066887896 0.013355538 -222.26406 0 1736400 -222.26406 -222.26406 3.6521441e-05 -0.00017671762 0.00045011915 -0.00016383721 -222.26406 0 1736441 -222.26406 -222.26406 -9.0785378e-05 -0.00015809022 -1.8378433e-05 -9.5887485e-05 -222.26406 0 Loop time of 8.05543 on 1 procs for 805 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.263993466 -222.264059135 -222.264059135 Force two-norm initial, final = 0.117067 4.10872e-07 Force max component initial, final = 0.0924456 3.48809e-07 Final line search alpha, max atom move = 1 3.48809e-07 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2331 | 7.2331 | 7.2331 | 0.0 | 89.79 Neigh | 0.11539 | 0.11539 | 0.11539 | 0.0 | 1.43 Comm | 0.14903 | 0.14903 | 0.14903 | 0.0 | 1.85 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0015874 | 0.0015874 | 0.0015874 | 0.0 | 0.02 Other | | 0.5561 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 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 : 1736441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736441 -222.28796 -222.28796 -31.106482 76.273244 -72.276414 -97.316276 -222.28796 0 1736500 -222.28824 -222.28824 -7.8934287 6.3276905 -17.170607 -12.837369 -222.28824 0 1736600 -222.28826 -222.28826 0.12090046 -0.30848132 0.41380827 0.25737443 -222.28826 0 1736700 -222.28826 -222.28826 -0.081403836 0.0033236895 -0.33830503 0.09076983 -222.28826 0 1736800 -222.28826 -222.28826 0.0052786515 0.00096261812 -0.0080071803 0.022880517 -222.28826 0 1736900 -222.28826 -222.28826 0.0070682542 0.0189078 -0.033209678 0.03550664 -222.28826 0 1737000 -222.28826 -222.28826 0.0013539134 0.0012734074 -0.0013035364 0.0040918692 -222.28826 0 1737100 -222.28826 -222.28826 3.6009332e-05 3.1415493e-05 -3.9977897e-05 0.0001165904 -222.28826 0 1737200 -222.28826 -222.28826 2.2848161e-06 9.9140287e-07 4.8521089e-06 1.0109366e-06 -222.28826 0 1737294 -222.28826 -222.28826 -2.5705105e-09 7.871203e-09 3.141284e-09 -1.8724019e-08 -222.28826 0 Loop time of 8.66611 on 1 procs for 853 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.287957668 -222.288258161 -222.288258161 Force two-norm initial, final = 0.320238 4.58987e-11 Force max component initial, final = 0.214729 4.13158e-11 Final line search alpha, max atom move = 1 4.13158e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6025 | 7.6025 | 7.6025 | 0.0 | 87.73 Neigh | 0.21263 | 0.21263 | 0.21263 | 0.0 | 2.45 Comm | 0.1724 | 0.1724 | 0.1724 | 0.0 | 1.99 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0016198 | 0.0016198 | 0.0016198 | 0.0 | 0.02 Other | | 0.6767 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1737294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737294 -222.32228 -222.32228 -41.537967 99.255764 -89.800166 -134.0695 -222.32228 0 1737300 -222.32267 -222.32267 5.4922709 5.7119453 4.043997 6.7208705 -222.32267 0 1737400 -222.32284 -222.32284 -0.32024316 -0.4711342 -0.16557912 -0.32401615 -222.32284 0 1737500 -222.32284 -222.32284 -0.012817614 -0.14342106 0.11542031 -0.010452094 -222.32284 0 1737600 -222.32284 -222.32284 -0.0014426281 0.018419815 -0.011627634 -0.011120066 -222.32284 0 1737700 -222.32284 -222.32284 -0.002912913 -0.0073957055 0.0017432731 -0.0030863064 -222.32284 0 1737800 -222.32284 -222.32284 -1.8090393e-06 -4.4822091e-07 -6.2905397e-07 -4.3498429e-06 -222.32284 0 1737811 -222.32284 -222.32284 7.0729031e-09 3.640142e-08 3.7394555e-08 -5.2577266e-08 -222.32284 0 Loop time of 5.23346 on 1 procs for 517 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.322276141 -222.322844103 -222.322844103 Force two-norm initial, final = 0.424047 4.08154e-10 Force max component initial, final = 0.295802 1.16008e-10 Final line search alpha, max atom move = 1 1.16008e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6253 | 4.6253 | 4.6253 | 0.0 | 88.38 Neigh | 0.11762 | 0.11762 | 0.11762 | 0.0 | 2.25 Comm | 0.036943 | 0.036943 | 0.036943 | 0.0 | 0.71 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.02 Other | | 0.4524 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 30 Dangerous builds = 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 : 1737811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737811 -222.36318 -222.36318 -40.921071 146.07193 -114.1359 -154.69924 -222.36318 0 1737900 -222.36395 -222.36395 -5.3718435 -0.26662566 -13.35563 -2.4932751 -222.36395 0 1738000 -222.36397 -222.36397 -0.42067217 0.71291353 -0.57830843 -1.3966216 -222.36397 0 1738100 -222.36397 -222.36397 -0.043948145 -0.064994636 -0.046035636 -0.020814163 -222.36397 0 1738200 -222.36397 -222.36397 0.00022257237 -0.0016327279 -0.0047712169 0.0070716618 -222.36397 0 1738300 -222.36397 -222.36397 8.1388083e-05 1.1735989e-05 4.9554258e-05 0.000182874 -222.36397 0 1738400 -222.36397 -222.36397 1.2343829e-06 -1.5264804e-05 1.3671086e-05 5.2968668e-06 -222.36397 0 1738414 -222.36397 -222.36397 -1.6004346e-07 -6.1248397e-07 -9.1131283e-07 1.0436664e-06 -222.36397 0 Loop time of 6.32415 on 1 procs for 603 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 = -222.363178627 -222.36396851 -222.36396851 Force two-norm initial, final = 0.539096 8.37215e-09 Force max component initial, final = 0.341282 2.30261e-09 Final line search alpha, max atom move = 1 2.30261e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.44 | 5.44 | 5.44 | 0.0 | 86.02 Neigh | 0.31711 | 0.31711 | 0.31711 | 0.0 | 5.01 Comm | 0.1383 | 0.1383 | 0.1383 | 0.0 | 2.19 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.038672 | 0.038672 | 0.038672 | 0.0 | 0.61 Other | | 0.3899 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1738414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738414 -222.40575 -222.40575 -55.804726 153.22724 -155.70899 -164.93243 -222.40575 0 1738500 -222.40667 -222.40667 -0.95102811 5.2187325 -6.8590447 -1.2127721 -222.40667 0 1738600 -222.40668 -222.40668 -0.081135022 0.013104191 -0.12621824 -0.13029102 -222.40668 0 1738700 -222.40668 -222.40668 -0.063738745 -0.14752959 -0.045371742 0.0016850975 -222.40668 0 1738800 -222.40668 -222.40668 0.23481617 0.32065773 -0.097940152 0.48173092 -222.40668 0 1738900 -222.40668 -222.40668 -0.003749972 -0.011255209 0.023515126 -0.023509833 -222.40668 0 1739000 -222.40668 -222.40668 -3.0197699e-05 2.8705937e-05 -5.2501894e-05 -6.6797139e-05 -222.40668 0 1739100 -222.40668 -222.40668 -1.5452518e-08 -3.2228421e-08 -3.5644334e-08 2.15152e-08 -222.40668 0 1739200 -222.40668 -222.40668 6.7052458e-09 4.1928159e-09 6.7117771e-09 9.2111443e-09 -222.40668 0 1739300 -222.40668 -222.40668 -5.591214e-09 -9.4579756e-09 -3.6385998e-09 -3.6770666e-09 -222.40668 0 1739372 -222.40668 -222.40668 -1.0803277e-09 -2.4115806e-09 -3.0579574e-09 2.228555e-09 -222.40668 0 Loop time of 10.0747 on 1 procs for 958 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.405751615 -222.406682305 -222.406682305 Force two-norm initial, final = 0.610383 1.22936e-11 Force max component initial, final = 0.36382 6.74606e-12 Final line search alpha, max atom move = 1 6.74606e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0217 | 9.0217 | 9.0217 | 0.0 | 89.55 Neigh | 0.25577 | 0.25577 | 0.25577 | 0.0 | 2.54 Comm | 0.22013 | 0.22013 | 0.22013 | 0.0 | 2.18 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0018773 | 0.0018773 | 0.0018773 | 0.0 | 0.02 Other | | 0.575 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1739372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739372 -222.44483 -222.44483 -10.754561 213.5065 -142.23087 -103.53931 -222.44483 0 1739400 -222.44541 -222.44541 -3.9533556 -7.2221655 -9.4149533 4.777052 -222.44541 0 1739500 -222.44546 -222.44546 -2.4005065 -2.6744058 -0.50068106 -4.0264326 -222.44546 0 1739600 -222.44547 -222.44547 -0.90892925 -0.44493237 -1.2476951 -1.0341603 -222.44547 0 1739700 -222.44547 -222.44547 -0.056457484 0.12034737 -0.327182 0.037462171 -222.44547 0 1739800 -222.44547 -222.44547 0.088197612 0.042905851 0.08528498 0.136402 -222.44547 0 1739866 -222.44547 -222.44547 0.00013051036 0.00034948583 -6.2520771e-06 4.8297334e-05 -222.44547 0 Loop time of 5.44984 on 1 procs for 494 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 = -222.444832709 -222.445469016 -222.445469016 Force two-norm initial, final = 0.614615 3.24266e-06 Force max component initial, final = 0.470903 7.70514e-07 Final line search alpha, max atom move = 1 7.70514e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4821 | 4.4821 | 4.4821 | 0.0 | 82.24 Neigh | 0.37105 | 0.37105 | 0.37105 | 0.0 | 6.81 Comm | 0.1851 | 0.1851 | 0.1851 | 0.0 | 3.40 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.02 Other | | 0.4105 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1739866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739866 -222.47251 -222.47251 0.48455007 218.06911 -155.5185 -61.096961 -222.47251 0 1739900 -222.47284 -222.47284 -2.2387323 3.297814 -8.6432461 -1.3707647 -222.47284 0 1740000 -222.47286 -222.47286 1.5755292 0.90662234 -0.77641499 4.5963802 -222.47286 0 1740100 -222.47286 -222.47286 1.2873414 -0.33397116 2.155175 2.0408205 -222.47286 0 1740200 -222.47286 -222.47286 0.70131769 -0.63126869 0.41743734 2.3177844 -222.47286 0 1740300 -222.47286 -222.47286 0.020467131 -0.17903747 0.18334761 0.057091259 -222.47286 0 1740400 -222.47286 -222.47286 0.00048473213 0.0051268647 -0.0037407682 6.8099897e-05 -222.47286 0 1740500 -222.47286 -222.47286 4.2891052e-05 -2.0015532e-05 0.00035641354 -0.00020772485 -222.47286 0 1740600 -222.47286 -222.47286 -6.1756186e-08 -2.3182753e-07 -1.0555586e-07 1.5211483e-07 -222.47286 0 1740696 -222.47286 -222.47286 -3.5185168e-09 6.9969685e-09 5.1397262e-09 -2.2692245e-08 -222.47286 0 Loop time of 9.22815 on 1 procs for 830 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.472506165 -222.472863022 -222.472863022 Force two-norm initial, final = 0.607978 5.41837e-11 Force max component initial, final = 0.480952 5.0052e-11 Final line search alpha, max atom move = 1 5.0052e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.06 | 8.06 | 8.06 | 0.0 | 87.34 Neigh | 0.38416 | 0.38416 | 0.38416 | 0.0 | 4.16 Comm | 0.18289 | 0.18289 | 0.18289 | 0.0 | 1.98 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0016782 | 0.0016782 | 0.0016782 | 0.0 | 0.02 Other | | 0.5992 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740696 -222.48088 -222.48088 -7.9522882 184.01428 -177.64624 -30.224899 -222.48088 0 1740700 -222.48102 -222.48102 21.651382 8.2888394 6.9577918 49.707514 -222.48102 0 1740800 -222.48106 -222.48106 0.081017197 -0.34657157 0.94515514 -0.35553198 -222.48106 0 1740900 -222.48106 -222.48106 0.0029180408 0.049686943 0.0044339318 -0.045366752 -222.48106 0 1741000 -222.48106 -222.48106 -0.00077712964 0.030737231 -0.069120269 0.036051649 -222.48106 0 1741100 -222.48106 -222.48106 -0.00064103988 0.0006481854 -0.0017944899 -0.00077681515 -222.48106 0 1741200 -222.48106 -222.48106 -1.9408505e-05 3.7175432e-05 1.1404962e-05 -0.00010680591 -222.48106 0 1741203 -222.48106 -222.48106 6.0120541e-06 -6.8988403e-05 9.7537467e-05 -1.0512902e-05 -222.48106 0 Loop time of 5.30881 on 1 procs for 507 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.480882031 -222.481061334 -222.481061334 Force two-norm initial, final = 0.568418 2.67533e-07 Force max component initial, final = 0.405844 2.15184e-07 Final line search alpha, max atom move = 1 2.15184e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8842 | 4.8842 | 4.8842 | 0.0 | 92.00 Neigh | 0.075736 | 0.075736 | 0.075736 | 0.0 | 1.43 Comm | 0.057633 | 0.057633 | 0.057633 | 0.0 | 1.09 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.02 Other | | 0.29 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1741203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741203 -222.46298 -222.46298 -9.4050879 137.03888 -192.14643 26.892288 -222.46298 0 1741300 -222.46317 -222.46317 0.027329296 0.035497476 0.01125954 0.035230872 -222.46317 0 1741400 -222.46317 -222.46317 -0.0092627975 -0.0080251929 -0.011148283 -0.0086149164 -222.46317 0 1741500 -222.46317 -222.46317 -0.0072081228 -0.008803812 -0.0069918337 -0.0058287227 -222.46317 0 1741554 -222.46317 -222.46317 -0.0057411961 -0.004413542 -0.006753637 -0.0060564092 -222.46317 0 Loop time of 3.75777 on 1 procs for 351 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.46298223 -222.463169475 -222.463169475 Force two-norm initial, final = 0.524956 3.92135e-05 Force max component initial, final = 0.423771 1.48994e-05 Final line search alpha, max atom move = 1 1.48994e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2933 | 3.2933 | 3.2933 | 0.0 | 87.64 Neigh | 0.071178 | 0.071178 | 0.071178 | 0.0 | 1.89 Comm | 0.078017 | 0.078017 | 0.078017 | 0.0 | 2.08 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.02 Other | | 0.3145 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 1741554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741554 -222.41526 -222.41526 19.928528 102.47342 -183.32671 140.63888 -222.41526 0 1741600 -222.4162 -222.4162 -2.2368114 -0.27005707 7.1488437 -13.589221 -222.4162 0 1741700 -222.41627 -222.41627 -0.65041362 -0.63387796 -0.39568885 -0.92167403 -222.41627 0 1741800 -222.41628 -222.41628 0.45202894 0.10046584 0.86675887 0.38886212 -222.41628 0 1741900 -222.41628 -222.41628 0.35857199 0.20118088 0.99415069 -0.11961558 -222.41628 0 1742000 -222.41628 -222.41628 -0.0049314429 -0.018166276 0.0051857728 -0.0018138251 -222.41628 0 1742100 -222.41628 -222.41628 -4.3507943e-05 -4.4358249e-05 -0.00010068178 1.4516197e-05 -222.41628 0 1742200 -222.41628 -222.41628 -6.0294728e-05 -4.8070104e-05 0.00014620264 -0.00027901672 -222.41628 0 1742300 -222.41628 -222.41628 1.7773068e-06 2.5352845e-06 1.0376018e-06 1.7590341e-06 -222.41628 0 1742400 -222.41628 -222.41628 -4.673865e-09 -4.9243636e-09 -7.7281369e-09 -1.3690945e-09 -222.41628 0 1742423 -222.41628 -222.41628 -1.5574948e-09 -3.3277927e-09 -9.1298204e-09 7.7851288e-09 -222.41628 0 Loop time of 9.35861 on 1 procs for 869 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 = -222.41526104 -222.416276103 -222.416276103 Force two-norm initial, final = 0.565702 2.79786e-11 Force max component initial, final = 0.404311 2.01428e-11 Final line search alpha, max atom move = 1 2.01428e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9436 | 7.9436 | 7.9436 | 0.0 | 84.88 Neigh | 0.43462 | 0.43462 | 0.43462 | 0.0 | 4.64 Comm | 0.23802 | 0.23802 | 0.23802 | 0.0 | 2.54 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0016537 | 0.0016537 | 0.0016537 | 0.0 | 0.02 Other | | 0.7405 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1742423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742423 -222.33881 -222.33881 76.417301 93.434215 -147.94474 283.76243 -222.33881 0 1742500 -222.34143 -222.34143 1.1505425 0.16478814 2.4480441 0.83879524 -222.34143 0 1742600 -222.34144 -222.34144 -1.5321401 -3.1151506 2.9326204 -4.41389 -222.34144 0 1742700 -222.34144 -222.34144 0.32626913 0.1242322 0.68745043 0.16712477 -222.34144 0 1742800 -222.34144 -222.34144 -0.10302975 -0.15501163 -0.057415366 -0.096662272 -222.34144 0 1742900 -222.34144 -222.34144 0.070345026 0.042816534 0.098396274 0.069822269 -222.34144 0 1743000 -222.34144 -222.34144 0.017338505 0.11540336 0.0029727457 -0.066360591 -222.34144 0 1743080 -222.34144 -222.34144 0.001916726 0.0037625785 0.0018290554 0.000158544 -222.34144 0 Loop time of 7.05908 on 1 procs for 657 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 = -222.338807178 -222.341443192 -222.341443192 Force two-norm initial, final = 0.753249 1.78691e-05 Force max component initial, final = 0.625863 8.29941e-06 Final line search alpha, max atom move = 1 8.29941e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.022 | 6.022 | 6.022 | 0.0 | 85.31 Neigh | 0.24396 | 0.24396 | 0.24396 | 0.0 | 3.46 Comm | 0.18832 | 0.18832 | 0.18832 | 0.0 | 2.67 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.022472 | 0.022472 | 0.022472 | 0.0 | 0.32 Other | | 0.5821 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1743080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743080 -222.23872 -222.23872 101.36563 24.646383 -128.5569 408.00739 -222.23872 0 1743100 -222.24283 -222.24283 -2.4036004 -25.021735 -8.9707517 26.781686 -222.24283 0 1743200 -222.24345 -222.24345 1.2537037 3.136202 -5.4594935 6.0844026 -222.24345 0 1743300 -222.24347 -222.24347 -2.6068131 -2.9105894 -1.6415017 -3.2683483 -222.24347 0 1743400 -222.24347 -222.24347 -0.31557869 -0.42029215 -0.064800944 -0.46164297 -222.24347 0 1743500 -222.24347 -222.24347 0.037411561 0.13052216 0.0086444954 -0.026931977 -222.24347 0 1743600 -222.24347 -222.24347 -0.00074849219 0.00072382466 -0.0030283382 5.9036948e-05 -222.24347 0 1743700 -222.24347 -222.24347 -0.0065076766 -0.0020961357 -0.010062661 -0.0073642332 -222.24347 0 1743724 -222.24347 -222.24347 -0.00091754158 -0.0011884766 0.01036967 -0.011933818 -222.24347 0 Loop time of 7.27903 on 1 procs for 644 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.238717781 -222.243469315 -222.243469315 Force two-norm initial, final = 0.97036 3.53797e-05 Force max component initial, final = 0.900061 2.63207e-05 Final line search alpha, max atom move = 1 2.63207e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.041 | 6.041 | 6.041 | 0.0 | 82.99 Neigh | 0.54624 | 0.54624 | 0.54624 | 0.0 | 7.50 Comm | 0.091358 | 0.091358 | 0.091358 | 0.0 | 1.26 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.041915 | 0.041915 | 0.041915 | 0.0 | 0.58 Other | | 0.5583 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1743724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743724 -222.12054 -222.12054 122.56858 -21.605467 -105.71822 495.02943 -222.12054 0 1743800 -222.127 -222.127 -1.3652873 11.999024 -33.79963 17.704744 -222.127 0 1743900 -222.12722 -222.12722 0.59859262 0.11663622 1.6168691 0.062272495 -222.12722 0 1744000 -222.12722 -222.12722 -0.22270327 0.12107815 -0.5165943 -0.27259365 -222.12722 0 1744100 -222.12722 -222.12722 0.11750563 0.18908229 -0.045626057 0.20906067 -222.12722 0 1744200 -222.12722 -222.12722 -0.0089395039 -0.011325396 0.046990119 -0.062483235 -222.12722 0 1744242 -222.12722 -222.12722 -0.00022020411 0.00017906856 -0.00097219893 0.00013251803 -222.12722 0 Loop time of 5.897 on 1 procs for 518 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 = -222.120538685 -222.127220263 -222.127220263 Force two-norm initial, final = 1.14835 2.6104e-06 Force max component initial, final = 1.0923 2.14606e-06 Final line search alpha, max atom move = 1 2.14606e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8866 | 4.8866 | 4.8866 | 0.0 | 82.87 Neigh | 0.47576 | 0.47576 | 0.47576 | 0.0 | 8.07 Comm | 0.12717 | 0.12717 | 0.12717 | 0.0 | 2.16 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.02 Other | | 0.4062 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1744242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744242 -221.99231 -221.99231 136.24539 -59.728578 -83.125987 551.59072 -221.99231 0 1744300 -221.99997 -221.99997 -0.27458142 8.2078333 -17.585156 8.5535781 -221.99997 0 1744400 -222.00028 -222.00028 -0.52072651 -3.5718237 1.8758672 0.13377697 -222.00028 0 1744500 -222.00028 -222.00028 -0.92901866 -0.13833958 -2.2574521 -0.39126436 -222.00028 0 1744600 -222.00028 -222.00028 -0.2317835 -0.57993086 -0.31332021 0.19790056 -222.00028 0 1744700 -222.00029 -222.00029 -0.38532804 -0.80016323 -0.47723098 0.1214101 -222.00029 0 1744800 -222.00029 -222.00029 -0.31402306 -0.024686641 -0.4847906 -0.43259192 -222.00029 0 1744900 -222.00029 -222.00029 -0.21975541 -0.17739935 0.026937257 -0.50880415 -222.00029 0 1745000 -222.00029 -222.00029 0.066760225 0.1030406 0.031871743 0.065368327 -222.00029 0 1745100 -222.00029 -222.00029 0.001966347 0.00029456238 0.0037436105 0.0018608682 -222.00029 0 1745200 -222.00029 -222.00029 1.0495016e-06 7.9694634e-06 -6.49253e-06 1.6715715e-06 -222.00029 0 1745283 -222.00029 -222.00029 -8.5480081e-06 8.2463442e-07 -1.8511413e-05 -7.9572459e-06 -222.00029 0 Loop time of 11.2124 on 1 procs for 1041 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 = -221.992313564 -222.000285707 -222.000285707 Force two-norm initial, final = 1.27141 4.4705e-08 Force max component initial, final = 1.21749 4.08751e-08 Final line search alpha, max atom move = 1 4.08751e-08 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6981 | 9.6981 | 9.6981 | 0.0 | 86.49 Neigh | 0.3752 | 0.3752 | 0.3752 | 0.0 | 3.35 Comm | 0.27996 | 0.27996 | 0.27996 | 0.0 | 2.50 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0021098 | 0.0021098 | 0.0021098 | 0.0 | 0.02 Other | | 0.8568 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1745283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745283 -221.86189 -221.86189 141.70482 -87.518106 -63.212261 575.84481 -221.86189 0 1745300 -221.86895 -221.86895 -25.01698 15.884399 -59.02367 -31.91167 -221.86895 0 1745400 -221.87025 -221.87025 2.9288568 0.2659817 4.2022787 4.3183099 -221.87025 0 1745500 -221.87029 -221.87029 -1.1931462 1.8787495 -2.8239599 -2.6342282 -221.87029 0 1745600 -221.87029 -221.87029 -0.062376183 -0.019100903 -0.0071093732 -0.16091827 -221.87029 0 1745700 -221.87029 -221.87029 -0.00097199233 -0.0027080445 -0.001311587 0.0011036545 -221.87029 0 1745800 -221.87029 -221.87029 -5.4314881e-05 0.00022354487 -0.00017073557 -0.00021575394 -221.87029 0 1745860 -221.87029 -221.87029 -5.4347552e-06 -3.1757093e-05 -4.2885063e-05 5.833789e-05 -221.87029 0 Loop time of 6.42019 on 1 procs for 577 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.861888777 -221.870287219 -221.870287219 Force two-norm initial, final = 1.32726 2.15427e-07 Force max component initial, final = 1.27149 1.2879e-07 Final line search alpha, max atom move = 1 1.2879e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.378 | 5.378 | 5.378 | 0.0 | 83.77 Neigh | 0.46414 | 0.46414 | 0.46414 | 0.0 | 7.23 Comm | 0.12882 | 0.12882 | 0.12882 | 0.0 | 2.01 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.021535 | 0.021535 | 0.021535 | 0.0 | 0.34 Other | | 0.4276 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745860 -221.73552 -221.73552 139.97012 -104.18777 -46.663583 570.76171 -221.73552 0 1745900 -221.74313 -221.74313 -24.821954 -5.8838749 -27.593338 -40.98865 -221.74313 0 1746000 -221.74354 -221.74354 -1.9680081 -1.2499192 -0.48478907 -4.169316 -221.74354 0 1746100 -221.74354 -221.74354 0.52995588 0.070047353 0.49760294 1.0222173 -221.74354 0 1746200 -221.74354 -221.74354 0.77555767 0.65084335 -0.01788132 1.693711 -221.74354 0 1746300 -221.74354 -221.74354 0.27799374 -0.048278146 0.38906012 0.49319925 -221.74354 0 1746400 -221.74354 -221.74354 -0.030316575 0.015180251 -0.0028137304 -0.10331624 -221.74354 0 1746500 -221.74354 -221.74354 -0.01450552 -0.029176465 -0.040132876 0.025792782 -221.74354 0 1746600 -221.74354 -221.74354 -0.031707848 -0.14993133 -0.074942889 0.12975067 -221.74354 0 1746700 -221.74354 -221.74354 -0.0016879545 -0.0034818486 -0.001987907 0.00040589205 -221.74354 0 1746731 -221.74354 -221.74354 5.8770758e-05 0.0001360157 0.00012680805 -8.6511474e-05 -221.74354 0 Loop time of 9.75591 on 1 procs for 871 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.735521597 -221.743544877 -221.743544877 Force two-norm initial, final = 1.31806 9.51441e-07 Force max component initial, final = 1.26076 3.00627e-07 Final line search alpha, max atom move = 1 3.00627e-07 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3447 | 8.3447 | 8.3447 | 0.0 | 85.54 Neigh | 0.63021 | 0.63021 | 0.63021 | 0.0 | 6.46 Comm | 0.28292 | 0.28292 | 0.28292 | 0.0 | 2.90 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0017653 | 0.0017653 | 0.0017653 | 0.0 | 0.02 Other | | 0.496 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 Neighbor list builds = 163 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 : 1746731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746731 -221.61776 -221.61776 132.53105 -110.53204 -33.458352 541.58354 -221.61776 0 1746800 -221.62467 -221.62467 18.323932 11.508471 30.345576 13.11775 -221.62467 0 1746900 -221.62482 -221.62482 0.15320607 -1.0500156 1.6628754 -0.15324159 -221.62482 0 1747000 -221.62482 -221.62482 0.69368751 -0.5910527 1.8969729 0.7751423 -221.62482 0 1747100 -221.62482 -221.62482 0.99532781 1.1249237 2.9323755 -1.0713158 -221.62482 0 1747200 -221.62482 -221.62482 0.068401936 0.0045907129 0.23361215 -0.032997057 -221.62482 0 1747300 -221.62482 -221.62482 1.186605e-05 -0.00021827086 0.00020012038 5.3748627e-05 -221.62482 0 1747400 -221.62482 -221.62482 -2.9122184e-06 1.5201755e-05 -1.7184161e-05 -6.7542495e-06 -221.62482 0 1747500 -221.62482 -221.62482 9.375062e-09 -1.1963025e-07 9.923247e-08 4.852297e-08 -221.62482 0 1747600 -221.62482 -221.62482 -4.8469363e-09 -9.3600701e-09 -2.6280943e-08 2.1100204e-08 -221.62482 0 1747680 -221.62482 -221.62482 1.5934886e-09 3.9434183e-09 -1.4414545e-09 2.278502e-09 -221.62482 0 Loop time of 10.2641 on 1 procs for 949 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.617755923 -221.624822716 -221.624822716 Force two-norm initial, final = 1.25348 1.14907e-11 Force max component initial, final = 1.19679 8.7192e-12 Final line search alpha, max atom move = 1 8.7192e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8792 | 8.8792 | 8.8792 | 0.0 | 86.51 Neigh | 0.45295 | 0.45295 | 0.45295 | 0.0 | 4.41 Comm | 0.26181 | 0.26181 | 0.26181 | 0.0 | 2.55 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0018635 | 0.0018635 | 0.0018635 | 0.0 | 0.02 Other | | 0.668 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747680 -221.51171 -221.51171 113.98115 -122.3788 -26.687761 491.01001 -221.51171 0 1747700 -221.51677 -221.51677 3.9996411 51.193638 -40.856056 1.6613417 -221.51677 0 1747800 -221.51744 -221.51744 -1.9948625 -6.219418 3.2739407 -3.0391101 -221.51744 0 1747900 -221.51745 -221.51745 -0.92332118 -0.35727614 -1.6067216 -0.80596579 -221.51745 0 1748000 -221.51745 -221.51745 -0.63213561 0.0084593541 -1.313643 -0.59122316 -221.51745 0 1748100 -221.51745 -221.51745 0.0053280706 0.011128894 0.0057876718 -0.00093235419 -221.51745 0 1748200 -221.51745 -221.51745 -0.00069461822 -0.0055195046 0.0013333476 0.0021023023 -221.51745 0 1748300 -221.51745 -221.51745 -0.00019545501 -0.00050117275 -0.00013006174 4.4869474e-05 -221.51745 0 1748400 -221.51745 -221.51745 -1.195723e-05 0.000356302 -0.000404484 1.2310313e-05 -221.51745 0 1748420 -221.51745 -221.51745 -1.2423424e-07 2.1614751e-06 1.9237848e-06 -4.4579627e-06 -221.51745 0 Loop time of 8.07283 on 1 procs for 740 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.511706947 -221.51744745 -221.51744745 Force two-norm initial, final = 1.14631 1.71117e-08 Force max component initial, final = 1.08547 9.85427e-09 Final line search alpha, max atom move = 1 9.85427e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.92 | 6.92 | 6.92 | 0.0 | 85.72 Neigh | 0.40664 | 0.40664 | 0.40664 | 0.0 | 5.04 Comm | 0.17158 | 0.17158 | 0.17158 | 0.0 | 2.13 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0014603 | 0.0014603 | 0.0014603 | 0.0 | 0.02 Other | | 0.5729 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 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 : 1748420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748420 -221.42004 -221.42004 91.567661 -129.06644 -22.945686 426.71511 -221.42004 0 1748500 -221.42425 -221.42425 4.1484694 3.6681682 6.5638234 2.2134165 -221.42425 0 1748600 -221.42431 -221.42431 0.33732698 -0.36454132 -1.3019602 2.6784824 -221.42431 0 1748700 -221.42431 -221.42431 0.049603261 0.16728448 0.085155509 -0.1036302 -221.42431 0 1748800 -221.42431 -221.42431 0.069344804 0.059281268 -0.084606227 0.23335937 -221.42431 0 1748900 -221.42431 -221.42431 0.030322027 0.026679444 0.046072481 0.018214157 -221.42431 0 1749000 -221.42431 -221.42431 0.020167756 0.010613234 0.010211747 0.039678286 -221.42431 0 1749100 -221.42431 -221.42431 0.0013929552 0.0029374487 0.00090824055 0.00033317636 -221.42431 0 1749200 -221.42431 -221.42431 -0.00035731877 -0.0011415363 -0.0013846915 0.0014542715 -221.42431 0 1749291 -221.42431 -221.42431 3.5690651e-07 1.935411e-06 1.4973261e-06 -2.3620176e-06 -221.42431 0 Loop time of 9.40734 on 1 procs for 871 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.420035355 -221.424308419 -221.424308419 Force two-norm initial, final = 1.00904 1.19939e-08 Force max component initial, final = 0.943683 5.2231e-09 Final line search alpha, max atom move = 1 5.2231e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3934 | 8.3934 | 8.3934 | 0.0 | 89.22 Neigh | 0.3472 | 0.3472 | 0.3472 | 0.0 | 3.69 Comm | 0.13401 | 0.13401 | 0.13401 | 0.0 | 1.42 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.01 Modify | 0.0019398 | 0.0019398 | 0.0019398 | 0.0 | 0.02 Other | | 0.5303 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15556 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15556 Ave neighs/atom = 134.103 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 : 1749291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749291 -221.34385 -221.34385 74.130389 -115.61217 -19.021029 357.02437 -221.34385 0 1749300 -221.34621 -221.34621 -27.426226 10.975929 -105.29418 12.03957 -221.34621 0 1749400 -221.34681 -221.34681 -6.8568254 -9.5704232 -0.17888341 -10.82117 -221.34681 0 1749500 -221.34682 -221.34682 0.40583739 0.76628765 0.18638654 0.26483798 -221.34682 0 1749600 -221.34682 -221.34682 0.069261582 0.14850827 -0.034576839 0.093853313 -221.34682 0 1749700 -221.34682 -221.34682 -2.6094629e-05 0.00039947225 -0.00045567964 -2.2076498e-05 -221.34682 0 1749800 -221.34682 -221.34682 -3.600345e-08 2.8537414e-07 1.9001075e-07 -5.8339525e-07 -221.34682 0 1749807 -221.34682 -221.34682 1.3097728e-07 1.8682528e-06 -4.4753793e-06 3.0000584e-06 -221.34682 0 Loop time of 5.71311 on 1 procs for 516 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.343853758 -221.346819809 -221.346819809 Force two-norm initial, final = 0.848996 1.29507e-08 Force max component initial, final = 0.789799 9.90225e-09 Final line search alpha, max atom move = 1 9.90225e-09 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8134 | 4.8134 | 4.8134 | 0.0 | 84.25 Neigh | 0.41811 | 0.41811 | 0.41811 | 0.0 | 7.32 Comm | 0.13903 | 0.13903 | 0.13903 | 0.0 | 2.43 Output | 0.020567 | 0.020567 | 0.020567 | 0.0 | 0.36 Modify | 0.021397 | 0.021397 | 0.021397 | 0.0 | 0.37 Other | | 0.3007 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 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 : 1749807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749807 -221.28386 -221.28386 69.377241 -72.830556 -7.1712654 288.13354 -221.28386 0 1749900 -221.28577 -221.28577 -3.7856598 6.7220225 -10.397098 -7.6819039 -221.28577 0 1750000 -221.28577 -221.28577 0.16940017 0.2598073 0.53700932 -0.28861609 -221.28577 0 1750100 -221.28577 -221.28577 0.45849814 0.079239836 0.22745534 1.0687993 -221.28577 0 1750200 -221.28577 -221.28577 0.15260466 0.18058331 0.15894293 0.11828774 -221.28577 0 1750300 -221.28577 -221.28577 0.014440881 0.014272582 0.0091519693 0.019898093 -221.28577 0 1750400 -221.28577 -221.28577 0.0014093284 0.0046366359 -0.0022825057 0.0018738552 -221.28577 0 1750475 -221.28577 -221.28577 -0.00037171475 -0.0013630258 0.00067951977 -0.00043163823 -221.28577 0 Loop time of 7.13706 on 1 procs for 668 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 = -221.28385583 -221.285773339 -221.285773339 Force two-norm initial, final = 0.672108 3.54592e-06 Force max component initial, final = 0.637562 3.01695e-06 Final line search alpha, max atom move = 1 3.01695e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3286 | 6.3286 | 6.3286 | 0.0 | 88.67 Neigh | 0.20582 | 0.20582 | 0.20582 | 0.0 | 2.88 Comm | 0.12575 | 0.12575 | 0.12575 | 0.0 | 1.76 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.02 Other | | 0.4754 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 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 : 1750475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750475 -221.24032 -221.24032 36.832933 -64.388248 -11.04124 185.92829 -221.24032 0 1750500 -221.24114 -221.24114 -3.3211436 4.059763 -10.574411 -3.4487822 -221.24114 0 1750600 -221.24122 -221.24122 -0.61125337 -2.9367957 0.81256154 0.29047406 -221.24122 0 1750700 -221.24123 -221.24123 0.028860418 -0.28687004 0.21720892 0.15624237 -221.24123 0 1750800 -221.24123 -221.24123 0.068247035 0.06594303 -0.081083823 0.2198819 -221.24123 0 1750900 -221.24123 -221.24123 -0.11181438 -0.18829507 -0.14516268 -0.0019853718 -221.24123 0 1751000 -221.24123 -221.24123 -0.0016499473 0.01637284 -0.015283518 -0.0060391638 -221.24123 0 1751100 -221.24123 -221.24123 -2.9023231e-05 3.6736808e-05 6.9390336e-05 -0.00019319684 -221.24123 0 1751200 -221.24123 -221.24123 -2.63785e-07 2.1289127e-05 -1.9265398e-05 -2.8150849e-06 -221.24123 0 1751300 -221.24123 -221.24123 -3.7104125e-09 -7.6293109e-09 -2.2732776e-09 -1.2286491e-09 -221.24123 0 1751372 -221.24123 -221.24123 -5.1916329e-09 -2.4763465e-08 -6.8283923e-09 1.6016958e-08 -221.24123 0 Loop time of 9.59017 on 1 procs for 897 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.240319256 -221.241232332 -221.241232332 Force two-norm initial, final = 0.446775 6.72677e-11 Force max component initial, final = 0.411504 5.48187e-11 Final line search alpha, max atom move = 1 5.48187e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3772 | 8.3772 | 8.3772 | 0.0 | 87.35 Neigh | 0.2725 | 0.2725 | 0.2725 | 0.0 | 2.84 Comm | 0.33973 | 0.33973 | 0.33973 | 0.0 | 3.54 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.018114 | 0.018114 | 0.018114 | 0.0 | 0.19 Other | | 0.5824 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 1751372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751372 -221.21334 -221.21334 17.56223 -43.442524 -8.8797714 105.00898 -221.21334 0 1751400 -221.21362 -221.21362 12.61107 13.968225 0.92819953 22.936787 -221.21362 0 1751500 -221.21364 -221.21364 1.0857472 0.93685587 1.3039271 1.0164588 -221.21364 0 1751600 -221.21364 -221.21364 0.13049287 -0.011573011 0.030004704 0.37304691 -221.21364 0 1751700 -221.21364 -221.21364 0.053510241 0.17421222 0.10648463 -0.12016613 -221.21364 0 1751800 -221.21364 -221.21364 0.00087680759 -0.040712876 0.044454635 -0.0011113364 -221.21364 0 1751900 -221.21364 -221.21364 -6.3563653e-05 -9.2046744e-05 -5.7713803e-05 -4.0930412e-05 -221.21364 0 1752000 -221.21364 -221.21364 -2.8037081e-06 -1.5771122e-06 -2.4295956e-06 -4.4044164e-06 -221.21364 0 1752100 -221.21364 -221.21364 3.6388523e-08 -1.8531901e-08 2.6319132e-07 -1.3549385e-07 -221.21364 0 1752200 -221.21364 -221.21364 1.6032157e-08 2.4654959e-08 2.0489782e-09 2.1392533e-08 -221.21364 0 1752244 -221.21364 -221.21364 -1.5972969e-10 -5.019639e-10 2.0138786e-10 -1.7861302e-10 -221.21364 0 Loop time of 9.28552 on 1 procs for 872 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.213335243 -221.213642686 -221.213642686 Force two-norm initial, final = 0.258777 2.02385e-12 Force max component initial, final = 0.232442 1.11125e-12 Final line search alpha, max atom move = 1 1.11125e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1007 | 8.1007 | 8.1007 | 0.0 | 87.24 Neigh | 0.15938 | 0.15938 | 0.15938 | 0.0 | 1.72 Comm | 0.27612 | 0.27612 | 0.27612 | 0.0 | 2.97 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.001744 | 0.001744 | 0.001744 | 0.0 | 0.02 Other | | 0.7473 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 1752244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752244 -221.20355 -221.20355 11.428622 -5.0032524 -6.3870364 45.676154 -221.20355 0 1752300 -221.2036 -221.2036 1.2008217 4.0569185 -3.8688054 3.414352 -221.2036 0 1752400 -221.2036 -221.2036 -0.13276489 -0.068913933 -0.0072337946 -0.32214694 -221.2036 0 1752500 -221.20361 -221.20361 -0.12224303 -0.13478162 0.13796898 -0.36991645 -221.20361 0 1752600 -221.20361 -221.20361 -0.065304236 0.28966413 -0.64011426 0.15453743 -221.20361 0 1752700 -221.20361 -221.20361 0.024909237 0.019162485 0.035489195 0.02007603 -221.20361 0 1752800 -221.20361 -221.20361 -0.00060698707 -0.0021242403 0.0022601957 -0.0019569166 -221.20361 0 1752900 -221.20361 -221.20361 6.5801091e-06 -2.7054116e-05 1.5063329e-05 3.1731114e-05 -221.20361 0 1753000 -221.20361 -221.20361 2.4903959e-06 6.5056001e-07 -5.2821287e-07 7.3488407e-06 -221.20361 0 1753085 -221.20361 -221.20361 -3.3584454e-09 -4.4580899e-09 -4.2061041e-09 -1.4111422e-09 -221.20361 0 Loop time of 8.8093 on 1 procs for 841 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.203545895 -221.203605109 -221.203605109 Force two-norm initial, final = 0.105371 1.87851e-11 Force max component initial, final = 0.101113 9.86925e-12 Final line search alpha, max atom move = 1 9.86925e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9752 | 7.9752 | 7.9752 | 0.0 | 90.53 Neigh | 0.10621 | 0.10621 | 0.10621 | 0.0 | 1.21 Comm | 0.13297 | 0.13297 | 0.13297 | 0.0 | 1.51 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.017964 | 0.017964 | 0.017964 | 0.0 | 0.20 Other | | 0.5768 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 1753085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753085 -221.21186 -221.21186 4.4250869 31.966846 -3.5740188 -15.117567 -221.21186 0 1753100 -221.21188 -221.21188 -0.67396908 -2.1129035 2.825653 -2.7346568 -221.21188 0 1753200 -221.21188 -221.21188 -0.0013360191 -0.0054657114 -0.0084878527 0.0099455067 -221.21188 0 1753300 -221.21188 -221.21188 -0.00021002345 0.0002593188 -3.1398026e-05 -0.00085799113 -221.21188 0 1753400 -221.21188 -221.21188 2.7832353e-06 -1.7253334e-06 -3.803129e-07 1.0455352e-05 -221.21188 0 1753414 -221.21188 -221.21188 6.9111487e-05 -6.3486542e-05 0.00011596781 0.00015485319 -221.21188 0 Loop time of 3.44209 on 1 procs for 329 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.211861105 -221.211883749 -221.211883749 Force two-norm initial, final = 0.0805898 4.53095e-07 Force max component initial, final = 0.0707677 3.42818e-07 Final line search alpha, max atom move = 1 3.42818e-07 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1806 | 3.1806 | 3.1806 | 0.0 | 92.40 Neigh | 0.0078886 | 0.0078886 | 0.0078886 | 0.0 | 0.23 Comm | 0.049401 | 0.049401 | 0.049401 | 0.0 | 1.44 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.02 Other | | 0.2034 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 1753414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753414 -221.23823 -221.23823 -16.046674 45.645387 3.6519208 -97.437331 -221.23823 0 1753500 -221.23857 -221.23857 -0.18304962 -0.26365986 -1.7551118 1.4696228 -221.23857 0 1753600 -221.23858 -221.23858 0.31742375 0.39890448 0.35171528 0.20165148 -221.23858 0 1753700 -221.23858 -221.23858 -0.088280608 0.070598581 0.012271032 -0.34771144 -221.23858 0 1753800 -221.23858 -221.23858 0.0031503009 0.039749996 -0.045976063 0.01567697 -221.23858 0 1753829 -221.23858 -221.23858 -0.0068934587 -0.016869711 -0.016322873 0.012512208 -221.23858 0 Loop time of 4.44245 on 1 procs for 415 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 = -221.238231817 -221.238581098 -221.238581098 Force two-norm initial, final = 0.2445 6.13674e-05 Force max component initial, final = 0.215706 3.734e-05 Final line search alpha, max atom move = 1 3.734e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8699 | 3.8699 | 3.8699 | 0.0 | 87.11 Neigh | 0.16072 | 0.16072 | 0.16072 | 0.0 | 3.62 Comm | 0.10691 | 0.10691 | 0.10691 | 0.0 | 2.41 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.02 Other | | 0.3039 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 1753829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753829 -221.28138 -221.28138 -48.019526 48.808126 4.1583447 -197.02505 -221.28138 0 1753900 -221.28235 -221.28235 -15.254878 -23.616946 -11.549924 -10.597763 -221.28235 0 1754000 -221.2824 -221.2824 -0.83123271 -0.94671145 -1.1032183 -0.44376837 -221.2824 0 1754100 -221.2824 -221.2824 -0.59917807 -0.59076304 -0.24577766 -0.96099352 -221.2824 0 1754200 -221.2824 -221.2824 -0.41698577 -0.24974436 -0.08382889 -0.91738407 -221.2824 0 1754300 -221.2824 -221.2824 -0.081305308 -0.45779549 -0.076747528 0.29062709 -221.2824 0 1754400 -221.2824 -221.2824 -0.0042453504 -0.017055717 -0.015371221 0.019690888 -221.2824 0 1754500 -221.2824 -221.2824 -0.0027220625 0.0065830683 -0.020017718 0.0052684625 -221.2824 0 1754600 -221.2824 -221.2824 -6.0595818e-05 -0.00012694606 -0.00030590629 0.0002510649 -221.2824 0 1754700 -221.2824 -221.2824 -2.6596313e-06 -3.3184789e-06 -1.5282809e-06 -3.1321342e-06 -221.2824 0 1754800 -221.2824 -221.2824 -8.3649481e-09 -1.002998e-07 1.0248626e-07 -2.7281306e-08 -221.2824 0 1754900 -221.2824 -221.2824 -9.4873652e-09 -1.3453971e-08 -3.3539574e-08 1.8531449e-08 -221.2824 0 1754987 -221.2824 -221.2824 3.9501252e-09 5.8901032e-09 7.683222e-10 5.1919501e-09 -221.2824 0 Loop time of 12.5058 on 1 procs for 1158 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 = -221.281376395 -221.282400602 -221.282400602 Force two-norm initial, final = 0.458899 1.88154e-11 Force max component initial, final = 0.436127 1.30346e-11 Final line search alpha, max atom move = 1 1.30346e-11 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.748 | 10.748 | 10.748 | 0.0 | 85.94 Neigh | 0.32787 | 0.32787 | 0.32787 | 0.0 | 2.62 Comm | 0.32806 | 0.32806 | 0.32806 | 0.0 | 2.62 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.043404 | 0.043404 | 0.043404 | 0.0 | 0.35 Other | | 1.058 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 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 : 1754987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754987 -221.34077 -221.34077 -64.960469 67.291379 6.9899455 -269.16273 -221.34077 0 1755000 -221.34222 -221.34222 6.4804303 7.6928278 1.2028512 10.545612 -221.34222 0 1755100 -221.34255 -221.34255 -0.20741541 -2.7436418 1.4489183 0.67247725 -221.34255 0 1755200 -221.34256 -221.34256 0.1998502 -0.31604077 0.073938935 0.84165244 -221.34256 0 1755300 -221.34256 -221.34256 0.014916649 -0.18019412 0.11013873 0.11480534 -221.34256 0 1755400 -221.34256 -221.34256 -0.012745329 -0.0079081955 2.4961828e-05 -0.030352752 -221.34256 0 1755428 -221.34256 -221.34256 -5.3678361e-05 0.0013850219 -0.0014931642 -5.289278e-05 -221.34256 0 Loop time of 4.92631 on 1 procs for 441 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 = -221.340773211 -221.342560159 -221.342560159 Force two-norm initial, final = 0.627434 4.51826e-06 Force max component initial, final = 0.595687 3.30394e-06 Final line search alpha, max atom move = 1 3.30394e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1252 | 4.1252 | 4.1252 | 0.0 | 83.74 Neigh | 0.33404 | 0.33404 | 0.33404 | 0.0 | 6.78 Comm | 0.10342 | 0.10342 | 0.10342 | 0.0 | 2.10 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.02 Other | | 0.3626 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755428 -221.41631 -221.41631 -67.793816 108.18713 18.417403 -329.98598 -221.41631 0 1755500 -221.41902 -221.41902 -2.0772101 -6.8816797 -0.9895986 1.639648 -221.41902 0 1755600 -221.41907 -221.41907 0.14700737 0.20243494 -0.45385966 0.69244684 -221.41907 0 1755700 -221.41907 -221.41907 0.088778049 0.31107639 0.30392766 -0.3486699 -221.41907 0 1755800 -221.41907 -221.41907 0.13116402 0.51707908 0.34658729 -0.47017431 -221.41907 0 1755900 -221.41907 -221.41907 0.021541632 0.040069315 -0.074503217 0.099058798 -221.41907 0 1756000 -221.41907 -221.41907 0.01213045 0.0016553885 -0.0012132009 0.035949163 -221.41907 0 1756100 -221.41907 -221.41907 0.0045764919 -0.0013158003 0.026023745 -0.010978469 -221.41907 0 1756200 -221.41907 -221.41907 -0.0024701964 -0.0031851275 -0.0017382027 -0.0024872592 -221.41907 0 1756300 -221.41907 -221.41907 -3.5840844e-06 -1.736094e-06 -3.1610223e-06 -5.8551368e-06 -221.41907 0 1756368 -221.41907 -221.41907 6.7375872e-07 -1.3655232e-07 5.2760192e-06 -3.1181907e-06 -221.41907 0 Loop time of 9.97814 on 1 procs for 940 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.416311763 -221.419067332 -221.419067332 Force two-norm initial, final = 0.785633 1.37171e-08 Force max component initial, final = 0.73013 1.16715e-08 Final line search alpha, max atom move = 1 1.16715e-08 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8464 | 8.8464 | 8.8464 | 0.0 | 88.66 Neigh | 0.26508 | 0.26508 | 0.26508 | 0.0 | 2.66 Comm | 0.21087 | 0.21087 | 0.21087 | 0.0 | 2.11 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0018308 | 0.0018308 | 0.0018308 | 0.0 | 0.02 Other | | 0.6537 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756368 -221.50727 -221.50727 -82.983726 119.79833 21.716199 -390.4657 -221.50727 0 1756400 -221.51097 -221.51097 -10.77769 25.232181 -51.482401 -6.08285 -221.51097 0 1756500 -221.51123 -221.51123 -0.21916421 -0.11079458 0.64144546 -1.1881435 -221.51123 0 1756600 -221.51124 -221.51124 -0.05650644 0.10290749 -0.39206728 0.11964047 -221.51124 0 1756700 -221.51124 -221.51124 -0.12686876 -0.67701484 0.14436719 0.15204136 -221.51124 0 1756800 -221.51124 -221.51124 -0.012922202 0.022061978 -0.1282619 0.067433315 -221.51124 0 1756900 -221.51124 -221.51124 -0.10152269 -0.11191827 -0.13108208 -0.061567734 -221.51124 0 1757000 -221.51124 -221.51124 -0.00035447619 -0.05639667 0.0081853159 0.047147926 -221.51124 0 1757100 -221.51124 -221.51124 -0.00068852388 -0.0052728894 0.0061826093 -0.0029752915 -221.51124 0 1757200 -221.51124 -221.51124 -0.00041481565 -0.00040848154 -0.00037008648 -0.00046587892 -221.51124 0 1757300 -221.51124 -221.51124 -6.3136778e-07 1.2513685e-07 -3.2211394e-06 1.2018993e-06 -221.51124 0 1757400 -221.51124 -221.51124 -6.6265894e-09 2.3061123e-08 -4.4571173e-08 1.6302816e-09 -221.51124 0 1757477 -221.51124 -221.51124 -9.269299e-09 -4.8308831e-09 3.2487989e-09 -2.6225813e-08 -221.51124 0 Loop time of 11.8576 on 1 procs for 1109 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.507265208 -221.511237562 -221.511237562 Force two-norm initial, final = 0.924412 5.95735e-11 Force max component initial, final = 0.863733 5.80177e-11 Final line search alpha, max atom move = 1 5.80177e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.643 | 10.643 | 10.643 | 0.0 | 89.75 Neigh | 0.31583 | 0.31583 | 0.31583 | 0.0 | 2.66 Comm | 0.15912 | 0.15912 | 0.15912 | 0.0 | 1.34 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0024416 | 0.0024416 | 0.0024416 | 0.0 | 0.02 Other | | 0.7372 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1757477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757477 -221.61242 -221.61242 -103.00787 111.81039 24.558445 -445.39244 -221.61242 0 1757500 -221.61704 -221.61704 10.47153 19.739612 8.3708642 3.3041124 -221.61704 0 1757600 -221.61769 -221.61769 1.1862504 2.3301885 -1.537331 2.7658937 -221.61769 0 1757700 -221.6177 -221.6177 -0.18601998 1.0494798 -1.6347483 0.027208484 -221.6177 0 1757800 -221.6177 -221.6177 -0.32690938 -0.84710726 0.31174146 -0.44536234 -221.6177 0 1757900 -221.6177 -221.6177 0.07259344 0.12119473 0.065992851 0.030592737 -221.6177 0 1758000 -221.6177 -221.6177 -0.23340543 -0.26475972 -0.13698882 -0.29846774 -221.6177 0 1758100 -221.6177 -221.6177 0.031942738 -0.083538792 0.072389206 0.1069778 -221.6177 0 1758200 -221.6177 -221.6177 0.0092616407 0.012402917 0.0073441502 0.0080378552 -221.6177 0 1758300 -221.6177 -221.6177 5.8157861e-05 -0.0013348602 0.0013775769 0.00013175693 -221.6177 0 1758400 -221.6177 -221.6177 1.0870809e-05 1.3155584e-05 1.0555234e-05 8.901609e-06 -221.6177 0 1758500 -221.6177 -221.6177 -1.5259483e-08 5.8752699e-08 -4.7271873e-08 -5.7259275e-08 -221.6177 0 1758538 -221.6177 -221.6177 -2.1730946e-11 -4.7182551e-09 1.4151328e-08 -9.4982658e-09 -221.6177 0 Loop time of 11.4138 on 1 procs for 1061 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 = -221.612424989 -221.61770233 -221.61770233 Force two-norm initial, final = 1.04021 4.1509e-11 Force max component initial, final = 0.984923 3.12848e-11 Final line search alpha, max atom move = 1 3.12848e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7401 | 9.7401 | 9.7401 | 0.0 | 85.34 Neigh | 0.48004 | 0.48004 | 0.48004 | 0.0 | 4.21 Comm | 0.31914 | 0.31914 | 0.31914 | 0.0 | 2.80 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0021224 | 0.0021224 | 0.0021224 | 0.0 | 0.02 Other | | 0.872 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758538 -221.72907 -221.72907 -119.42836 99.633794 30.090805 -488.00969 -221.72907 0 1758600 -221.73538 -221.73538 -9.1842685 -39.04794 0.52670256 10.968431 -221.73538 0 1758700 -221.73557 -221.73557 -0.41767133 2.3363873 -3.0420901 -0.54731114 -221.73557 0 1758800 -221.73558 -221.73558 0.2482196 0.21616814 0.49509258 0.033398079 -221.73558 0 1758900 -221.73558 -221.73558 -0.0036909471 0.30217795 0.10117462 -0.41442541 -221.73558 0 1759000 -221.73558 -221.73558 -0.05641155 -0.13663913 -0.020859973 -0.011735551 -221.73558 0 1759100 -221.73558 -221.73558 -0.056389858 -0.019500699 -0.040491549 -0.10917733 -221.73558 0 1759200 -221.73558 -221.73558 -0.04126088 -0.0086505601 -0.061855156 -0.053276925 -221.73558 0 1759300 -221.73558 -221.73558 0.00013553735 0.0010253798 -0.00065939997 4.0632252e-05 -221.73558 0 1759400 -221.73558 -221.73558 -4.9294052e-07 -1.2370724e-06 9.2019742e-07 -1.1619466e-06 -221.73558 0 1759500 -221.73558 -221.73558 -1.4276117e-07 -1.4123082e-07 -1.3865705e-07 -1.4839564e-07 -221.73558 0 1759600 -221.73558 -221.73558 3.2335872e-09 3.5137171e-09 3.0333782e-09 3.1536662e-09 -221.73558 0 1759626 -221.73558 -221.73558 -1.7155101e-09 -1.2556327e-09 -1.5274505e-09 -2.3634472e-09 -221.73558 0 Loop time of 11.7134 on 1 procs for 1088 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 = -221.729073866 -221.735577126 -221.735577126 Force two-norm initial, final = 1.12941 7.57888e-12 Force max component initial, final = 1.07878 5.22518e-12 Final line search alpha, max atom move = 1 5.22518e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.357 | 10.357 | 10.357 | 0.0 | 88.42 Neigh | 0.37701 | 0.37701 | 0.37701 | 0.0 | 3.22 Comm | 0.27258 | 0.27258 | 0.27258 | 0.0 | 2.33 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.018523 | 0.018523 | 0.018523 | 0.0 | 0.16 Other | | 0.6876 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759626 -221.85419 -221.85419 -125.47685 94.283931 41.685119 -512.3996 -221.85419 0 1759700 -221.86134 -221.86134 20.196701 12.552829 42.486656 5.550618 -221.86134 0 1759800 -221.86156 -221.86156 0.073194535 0.10190423 0.10988497 0.0077944114 -221.86156 0 1759900 -221.86157 -221.86157 -0.13252231 -0.084505351 -0.16624157 -0.14682 -221.86157 0 1760000 -221.86157 -221.86157 -0.019677581 0.044403344 -0.049782031 -0.053654058 -221.86157 0 1760100 -221.86157 -221.86157 0.09799602 0.0042459311 0.010359396 0.27938273 -221.86157 0 1760200 -221.86157 -221.86157 0.095886494 0.11917366 0.19218726 -0.023701442 -221.86157 0 1760300 -221.86157 -221.86157 0.040510003 0.039803469 0.080174613 0.0015519276 -221.86157 0 1760400 -221.86157 -221.86157 0.0002435081 0.00037564466 0.00013297141 0.00022190824 -221.86157 0 1760433 -221.86157 -221.86157 -0.00010283824 0.00021348166 -0.00023986216 -0.00028213423 -221.86157 0 Loop time of 8.74399 on 1 procs for 807 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 = -221.854187454 -221.861565788 -221.861565788 Force two-norm initial, final = 1.18343 9.49253e-07 Force max component initial, final = 1.13225 6.23524e-07 Final line search alpha, max atom move = 1 6.23524e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5143 | 7.5143 | 7.5143 | 0.0 | 85.94 Neigh | 0.42466 | 0.42466 | 0.42466 | 0.0 | 4.86 Comm | 0.19089 | 0.19089 | 0.19089 | 0.0 | 2.18 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.0016553 | 0.0016553 | 0.0016553 | 0.0 | 0.02 Other | | 0.6123 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1760433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760433 -221.98321 -221.98321 -126.85819 80.276299 56.334559 -517.18543 -221.98321 0 1760500 -221.99061 -221.99061 -2.8038321 29.24395 -5.7853088 -31.870138 -221.99061 0 1760600 -221.99093 -221.99093 -1.1309657 -1.2945357 -1.0640631 -1.0342984 -221.99093 0 1760700 -221.99095 -221.99095 0.8237241 2.1471125 1.5333944 -1.2093346 -221.99095 0 1760800 -221.99095 -221.99095 0.58235943 1.0570437 0.25277878 0.43725585 -221.99095 0 1760900 -221.99095 -221.99095 0.061104729 0.089667465 -0.020050609 0.11369733 -221.99095 0 1761000 -221.99095 -221.99095 0.024495756 -0.0049918631 0.022549557 0.055929574 -221.99095 0 1761100 -221.99095 -221.99095 0.022915807 -0.01115918 0.037344329 0.042562273 -221.99095 0 1761200 -221.99095 -221.99095 8.3568641e-06 4.4776283e-05 -1.2237879e-06 -1.8481903e-05 -221.99095 0 1761300 -221.99095 -221.99095 -3.1855147e-08 2.0061837e-06 1.0090487e-06 -3.1107979e-06 -221.99095 0 1761388 -221.99095 -221.99095 -6.1213562e-10 -3.4526776e-09 -6.4422355e-10 2.2604943e-09 -221.99095 0 Loop time of 10.6126 on 1 procs for 955 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 = -221.983210761 -221.990954243 -221.990954243 Force two-norm initial, final = 1.19238 1.04609e-11 Force max component initial, final = 1.14237 7.62181e-12 Final line search alpha, max atom move = 1 7.62181e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7992 | 8.7992 | 8.7992 | 0.0 | 82.91 Neigh | 0.84703 | 0.84703 | 0.84703 | 0.0 | 7.98 Comm | 0.2428 | 0.2428 | 0.2428 | 0.0 | 2.29 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0019164 | 0.0019164 | 0.0019164 | 0.0 | 0.02 Other | | 0.7214 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 187 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 : 1761388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761388 -222.11006 -222.11006 -122.38824 56.686434 74.310052 -498.1612 -222.11006 0 1761400 -222.11554 -222.11554 18.387362 79.555683 53.685296 -78.078893 -222.11554 0 1761500 -222.11721 -222.11721 -2.5173418 1.443944 5.0509439 -14.046913 -222.11721 0 1761600 -222.11745 -222.11745 -10.007525 -13.584549 -17.724102 1.2860768 -222.11745 0 1761700 -222.11746 -222.11746 -0.031456523 -0.017890288 -0.29601749 0.21953821 -222.11746 0 1761800 -222.11746 -222.11746 -0.021203293 0.008662129 -0.1630454 0.090773391 -222.11746 0 1761900 -222.11746 -222.11746 -0.0022070837 -0.022340104 0.010048417 0.0056704365 -222.11746 0 1762000 -222.11746 -222.11746 -0.00035736767 0.00027952785 -0.00074324592 -0.00060838495 -222.11746 0 1762053 -222.11746 -222.11746 5.4031476e-06 -8.6994405e-08 7.1266517e-06 9.1697856e-06 -222.11746 0 Loop time of 8.09872 on 1 procs for 665 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.110060628 -222.117463198 -222.117463198 Force two-norm initial, final = 1.14857 3.34361e-08 Force max component initial, final = 1.09991 2.02504e-08 Final line search alpha, max atom move = 1 2.02504e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2683 | 6.2683 | 6.2683 | 0.0 | 77.40 Neigh | 1.0139 | 1.0139 | 1.0139 | 0.0 | 12.52 Comm | 0.29227 | 0.29227 | 0.29227 | 0.0 | 3.61 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.02 Other | | 0.5227 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 274 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 : 1762053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762053 -222.2272 -222.2272 -124.82645 4.797179 93.836697 -473.11322 -222.2272 0 1762100 -222.2334 -222.2334 -58.177191 -57.725715 -32.596702 -84.209157 -222.2334 0 1762200 -222.23378 -222.23378 1.90376 2.4314677 1.1782259 2.1015866 -222.23378 0 1762300 -222.23379 -222.23379 0.0032980078 0.66542203 0.062963096 -0.7184911 -222.23379 0 1762400 -222.23379 -222.23379 0.425825 0.61883143 0.19185588 0.4667877 -222.23379 0 1762500 -222.23379 -222.23379 0.17039335 0.088209615 0.20054226 0.22242817 -222.23379 0 1762600 -222.23379 -222.23379 0.10618293 0.078842666 0.14217811 0.097528007 -222.23379 0 1762700 -222.23379 -222.23379 0.10751955 0.097518505 0.10195689 0.12308326 -222.23379 0 1762800 -222.23379 -222.23379 -0.020541763 -0.034262208 -0.00073946378 -0.026623617 -222.23379 0 1762900 -222.23379 -222.23379 -0.0058007022 -0.0082130573 -0.0013491147 -0.0078399345 -222.23379 0 1763000 -222.23379 -222.23379 -1.9968225e-05 -8.6701483e-06 -6.1088657e-05 9.8541314e-06 -222.23379 0 1763100 -222.23379 -222.23379 -6.7363057e-06 3.2909792e-05 -2.6999012e-05 -2.6119698e-05 -222.23379 0 1763200 -222.23379 -222.23379 9.5858639e-09 2.2322597e-08 -2.2370696e-08 2.880569e-08 -222.23379 0 1763271 -222.23379 -222.23379 -1.1295177e-09 -8.3539513e-10 -1.0916098e-09 -1.4615484e-09 -222.23379 0 Loop time of 12.9754 on 1 procs for 1218 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 = -222.227203435 -222.23378984 -222.23378984 Force two-norm initial, final = 1.09161 4.88392e-12 Force max component initial, final = 1.04423 3.22648e-12 Final line search alpha, max atom move = 1 3.22648e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.394 | 11.394 | 11.394 | 0.0 | 87.81 Neigh | 0.51198 | 0.51198 | 0.51198 | 0.0 | 3.95 Comm | 0.17021 | 0.17021 | 0.17021 | 0.0 | 1.31 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.022924 | 0.022924 | 0.022924 | 0.0 | 0.18 Other | | 0.8756 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1763271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763271 -222.32888 -222.32888 -122.84413 -57.414178 114.08141 -425.19961 -222.32888 0 1763300 -222.33325 -222.33325 -7.8744176 17.319759 -35.336049 -5.6069631 -222.33325 0 1763400 -222.33401 -222.33401 3.0068454 5.272739 -4.3617183 8.1095154 -222.33401 0 1763500 -222.33403 -222.33403 -0.013561466 -0.40865139 -0.83268328 1.2006503 -222.33403 0 1763600 -222.33404 -222.33404 0.29045244 0.3907061 -0.11434175 0.59499295 -222.33404 0 1763700 -222.33404 -222.33404 0.0043249372 0.012431806 -0.014460122 0.015003128 -222.33404 0 1763800 -222.33404 -222.33404 0.041343075 0.058022962 0.024837962 0.041168301 -222.33404 0 1763900 -222.33404 -222.33404 0.021615465 -0.0017557357 0.079652323 -0.013050194 -222.33404 0 1764000 -222.33404 -222.33404 -0.00013465312 0.0007348247 0.0004113782 -0.0015501623 -222.33404 0 1764100 -222.33404 -222.33404 -0.00021471255 -0.00025626699 -0.00018276027 -0.00020511038 -222.33404 0 1764200 -222.33404 -222.33404 3.4209659e-07 1.8092303e-06 -1.3882305e-06 6.0529003e-07 -222.33404 0 1764300 -222.33404 -222.33404 1.0383656e-08 -2.1609554e-08 4.71941e-08 5.5664223e-09 -222.33404 0 1764332 -222.33404 -222.33404 7.3103536e-10 7.2894854e-10 2.4877245e-10 1.2153851e-09 -222.33404 0 Loop time of 11.6075 on 1 procs for 1061 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.328881622 -222.334036642 -222.334036642 Force two-norm initial, final = 1.00183 5.94629e-12 Force max component initial, final = 0.938148 2.68205e-12 Final line search alpha, max atom move = 1 2.68205e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6617 | 9.6617 | 9.6617 | 0.0 | 83.24 Neigh | 0.63921 | 0.63921 | 0.63921 | 0.0 | 5.51 Comm | 0.28974 | 0.28974 | 0.28974 | 0.0 | 2.50 Output | 0.016569 | 0.016569 | 0.016569 | 0.0 | 0.14 Modify | 0.042848 | 0.042848 | 0.042848 | 0.0 | 0.37 Other | | 0.9574 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1764332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764332 -222.41016 -222.41016 -104.01402 -128.46003 136.93284 -320.51486 -222.41016 0 1764400 -222.41319 -222.41319 0.087670922 -3.2664267 6.0729397 -2.5435003 -222.41319 0 1764500 -222.41326 -222.41326 -0.89815808 -1.0506149 -1.6114312 -0.03242818 -222.41326 0 1764600 -222.41326 -222.41326 0.052736701 0.20889694 -0.39428789 0.34360105 -222.41326 0 1764700 -222.41326 -222.41326 0.17141711 -0.09247923 -1.0864785 1.693209 -222.41326 0 1764800 -222.41327 -222.41327 0.014444503 -0.02930358 0.15255589 -0.079918799 -222.41327 0 1764900 -222.41327 -222.41327 0.0011823455 0.00060880811 0.0060138149 -0.0030755866 -222.41327 0 1765000 -222.41327 -222.41327 0.001166077 9.3251086e-05 0.0016859805 0.0017189994 -222.41327 0 1765100 -222.41327 -222.41327 5.2921445e-08 2.4762907e-08 -2.1238533e-07 3.4638676e-07 -222.41327 0 1765200 -222.41327 -222.41327 -1.1311848e-09 -4.8569248e-09 3.3763406e-09 -1.9129701e-09 -222.41327 0 1765203 -222.41327 -222.41327 -1.0720748e-08 -5.2704051e-09 -4.5540189e-09 -2.233782e-08 -222.41327 0 Loop time of 9.41376 on 1 procs for 871 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 = -222.410155487 -222.413265384 -222.413265384 Force two-norm initial, final = 0.835556 5.19595e-11 Force max component initial, final = 0.706946 4.9275e-11 Final line search alpha, max atom move = 1 4.9275e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2545 | 8.2545 | 8.2545 | 0.0 | 87.69 Neigh | 0.29014 | 0.29014 | 0.29014 | 0.0 | 3.08 Comm | 0.20088 | 0.20088 | 0.20088 | 0.0 | 2.13 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.022087 | 0.022087 | 0.022087 | 0.0 | 0.23 Other | | 0.6458 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765203 -222.46278 -222.46278 -49.777522 -126.15095 163.25946 -186.44107 -222.46278 0 1765300 -222.46395 -222.46395 0.50907447 2.9712054 -0.085124016 -1.3588579 -222.46395 0 1765400 -222.46397 -222.46397 0.053238373 0.13101484 0.0082128806 0.020487396 -222.46397 0 1765500 -222.46397 -222.46397 0.025608333 -0.035099451 0.100174 0.011750444 -222.46397 0 1765600 -222.46397 -222.46397 0.010713504 0.012745708 0.017212928 0.0021818753 -222.46397 0 1765700 -222.46397 -222.46397 0.00029553299 0.0011788696 4.6836021e-05 -0.00033910662 -222.46397 0 1765800 -222.46397 -222.46397 1.9292114e-05 3.7731309e-05 1.1828468e-05 8.3165653e-06 -222.46397 0 1765816 -222.46397 -222.46397 1.6207001e-06 1.0318784e-05 -9.3975414e-06 3.940858e-06 -222.46397 0 Loop time of 6.653 on 1 procs for 613 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 = -222.462777188 -222.463969901 -222.463969901 Force two-norm initial, final = 0.621556 3.37837e-08 Force max component initial, final = 0.411118 2.27554e-08 Final line search alpha, max atom move = 1 2.27554e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7428 | 5.7428 | 5.7428 | 0.0 | 86.32 Neigh | 0.34724 | 0.34724 | 0.34724 | 0.0 | 5.22 Comm | 0.10512 | 0.10512 | 0.10512 | 0.0 | 1.58 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.017484 | 0.017484 | 0.017484 | 0.0 | 0.26 Other | | 0.4401 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1765816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765816 -222.48392 -222.48392 -20.07419 -164.43736 178.30205 -74.087262 -222.48392 0 1765900 -222.48423 -222.48423 0.90283923 1.2666692 0.56197936 0.87986911 -222.48423 0 1766000 -222.48423 -222.48423 -0.3967908 -0.35441279 -0.23727815 -0.59868146 -222.48423 0 1766100 -222.48423 -222.48423 0.1940506 0.10477248 0.070787837 0.40659148 -222.48423 0 1766200 -222.48423 -222.48423 -0.0042414756 -0.059209256 0.043480511 0.0030043175 -222.48423 0 1766300 -222.48423 -222.48423 0.0010577414 -0.00029097842 0.0012197307 0.0022444719 -222.48423 0 1766400 -222.48423 -222.48423 -0.0068687712 -0.0041997076 -0.01062839 -0.0057782163 -222.48423 0 1766500 -222.48423 -222.48423 -0.00014609916 -5.8790475e-05 -0.00023437828 -0.00014512873 -222.48423 0 1766600 -222.48423 -222.48423 1.6099549e-08 -1.8301624e-07 -3.9016414e-07 6.2147902e-07 -222.48423 0 1766700 -222.48423 -222.48423 -2.0392327e-09 3.7553559e-10 -3.3022459e-09 -3.1909878e-09 -222.48423 0 1766792 -222.48423 -222.48423 -1.9314432e-09 -1.7139814e-09 -1.428919e-09 -2.6514291e-09 -222.48423 0 Loop time of 10.2693 on 1 procs for 976 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.48391517 -222.4842314 -222.4842314 Force two-norm initial, final = 0.560848 8.76208e-12 Force max component initial, final = 0.393123 5.84614e-12 Final line search alpha, max atom move = 1 5.84614e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3171 | 9.3171 | 9.3171 | 0.0 | 90.73 Neigh | 0.070976 | 0.070976 | 0.070976 | 0.0 | 0.69 Comm | 0.18931 | 0.18931 | 0.18931 | 0.0 | 1.84 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0020087 | 0.0020087 | 0.0020087 | 0.0 | 0.02 Other | | 0.6897 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1766792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766792 -222.47733 -222.47733 6.8293574 -190.27784 184.81247 25.953445 -222.47733 0 1766800 -222.4775 -222.4775 -1.2620787 -1.8670699 -0.88403189 -1.0351345 -222.4775 0 1766900 -222.47751 -222.47751 -0.41583353 -0.72059201 -0.3709186 -0.15598998 -222.47751 0 1767000 -222.47751 -222.47751 0.070038499 0.11426839 -0.023925477 0.11977258 -222.47751 0 1767100 -222.47751 -222.47751 0.03025641 0.024923045 0.031275352 0.034570834 -222.47751 0 1767200 -222.47751 -222.47751 0.010845945 0.029912028 -0.0046863883 0.0073121937 -222.47751 0 1767231 -222.47751 -222.47751 -0.0027629577 -0.019691993 0.0038059178 0.0075972018 -222.47751 0 Loop time of 4.58426 on 1 procs for 439 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 = -222.477334435 -222.477514786 -222.477514786 Force two-norm initial, final = 0.58794 4.73738e-05 Force max component initial, final = 0.419507 4.34308e-05 Final line search alpha, max atom move = 1 4.34308e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0882 | 4.0882 | 4.0882 | 0.0 | 89.18 Neigh | 0.071966 | 0.071966 | 0.071966 | 0.0 | 1.57 Comm | 0.094465 | 0.094465 | 0.094465 | 0.0 | 2.06 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.017251 | 0.017251 | 0.017251 | 0.0 | 0.38 Other | | 0.3122 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1767231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767231 -222.49173 -222.49173 -14.228023 -0.65294139 10.903189 -52.934316 -222.49173 0 1767300 -222.49181 -222.49181 -0.022425416 -0.30886152 2.3291324 -2.0875471 -222.49181 0 1767400 -222.49181 -222.49181 0.084648959 0.31824592 -0.083579432 0.019280394 -222.49181 0 1767500 -222.49181 -222.49181 0.037031506 0.048608625 0.091776016 -0.029290125 -222.49181 0 1767600 -222.49181 -222.49181 0.00070645218 0.0037220404 -0.0023537604 0.00075107662 -222.49181 0 1767700 -222.49181 -222.49181 0.00014560625 0.00017841412 0.00016260795 9.5796677e-05 -222.49181 0 1767800 -222.49181 -222.49181 3.2136107e-06 9.1970235e-06 -2.4110141e-06 2.8548226e-06 -222.49181 0 1767804 -222.49181 -222.49181 4.1225548e-06 2.1398824e-06 6.2310871e-06 3.9966948e-06 -222.49181 0 Loop time of 6.10714 on 1 procs for 573 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.491726574 -222.491814574 -222.491814574 Force two-norm initial, final = 0.12257 1.71775e-08 Force max component initial, final = 0.116706 1.37371e-08 Final line search alpha, max atom move = 1 1.37371e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3391 | 5.3391 | 5.3391 | 0.0 | 87.42 Neigh | 0.1605 | 0.1605 | 0.1605 | 0.0 | 2.63 Comm | 0.1455 | 0.1455 | 0.1455 | 0.0 | 2.38 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.02 Other | | 0.4607 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 32 Dangerous builds = 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 : 1767804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767804 -222.4665 -222.4665 25.536823 -203.10238 186.41699 93.295855 -222.4665 0 1767900 -222.46692 -222.46692 0.2321396 -2.0616203 0.47332987 2.2847092 -222.46692 0 1768000 -222.46692 -222.46692 -0.82757114 -0.38345899 -0.20855177 -1.8907027 -222.46692 0 1768100 -222.46692 -222.46692 -0.077387891 0.44204643 -0.11252083 -0.56168928 -222.46692 0 1768200 -222.46692 -222.46692 0.2848383 0.22906383 0.47381001 0.15164107 -222.46692 0 1768300 -222.46692 -222.46692 0.0090891846 0.02984057 0.045838405 -0.048411422 -222.46692 0 1768400 -222.46692 -222.46692 0.023450909 0.030862099 0.021627085 0.017863544 -222.46692 0 1768500 -222.46692 -222.46692 0.0058544288 0.0073169554 0.0064562171 0.003790114 -222.46692 0 1768600 -222.46692 -222.46692 -2.8105446e-06 4.3960049e-05 8.1625514e-05 -0.0001340172 -222.46692 0 1768664 -222.46692 -222.46692 -7.9463547e-06 -7.3509139e-06 -9.2615617e-06 -7.2265887e-06 -222.46692 0 Loop time of 9.0909 on 1 procs for 860 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 = -222.46650391 -222.46692253 -222.46692253 Force two-norm initial, final = 0.643715 3.09922e-08 Force max component initial, final = 0.447773 2.04134e-08 Final line search alpha, max atom move = 1 2.04134e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.224 | 8.224 | 8.224 | 0.0 | 90.46 Neigh | 0.16272 | 0.16272 | 0.16272 | 0.0 | 1.79 Comm | 0.19201 | 0.19201 | 0.19201 | 0.0 | 2.11 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0017307 | 0.0017307 | 0.0017307 | 0.0 | 0.02 Other | | 0.5102 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1768664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768664 -222.4279 -222.4279 39.651712 -199.01878 174.35254 143.62138 -222.4279 0 1768700 -222.42859 -222.42859 0.23076501 -14.821341 1.441179 14.072458 -222.42859 0 1768800 -222.42863 -222.42863 0.44914583 2.1863873 -0.93579228 0.096842469 -222.42863 0 1768900 -222.42864 -222.42864 -0.025247131 -0.023034003 -0.042235777 -0.010471614 -222.42864 0 1769000 -222.42864 -222.42864 0.00067686607 0.0019004522 0.00044262983 -0.00031248387 -222.42864 0 1769100 -222.42864 -222.42864 4.0871601e-05 5.4950688e-05 3.2805035e-05 3.485908e-05 -222.42864 0 1769200 -222.42864 -222.42864 -1.4251998e-08 1.1259706e-07 -1.2108321e-07 -3.4269844e-08 -222.42864 0 1769300 -222.42864 -222.42864 2.9783132e-08 3.2535958e-08 1.8918971e-08 3.7894465e-08 -222.42864 0 1769301 -222.42864 -222.42864 -8.6748683e-09 1.2727292e-08 -4.4436403e-08 5.6845056e-09 -222.42864 0 Loop time of 6.97532 on 1 procs for 637 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.427896521 -222.428638904 -222.428638904 Force two-norm initial, final = 0.668294 1.04752e-10 Force max component initial, final = 0.438796 9.79553e-11 Final line search alpha, max atom move = 1 9.79553e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9259 | 5.9259 | 5.9259 | 0.0 | 84.96 Neigh | 0.34236 | 0.34236 | 0.34236 | 0.0 | 4.91 Comm | 0.15913 | 0.15913 | 0.15913 | 0.0 | 2.28 Output | 0.020607 | 0.020607 | 0.020607 | 0.0 | 0.30 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.02 Other | | 0.526 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769301 -222.38363 -222.38363 53.029331 -172.45671 163.48564 168.05906 -222.38363 0 1769400 -222.38455 -222.38455 -1.1513318 0.53777223 -1.7962163 -2.1955513 -222.38455 0 1769500 -222.38455 -222.38455 -0.48607412 0.093996169 -1.1895727 -0.36264582 -222.38455 0 1769600 -222.38455 -222.38455 -0.1433046 0.45092943 -0.76378497 -0.11705827 -222.38455 0 1769700 -222.38455 -222.38455 0.013192969 0.02433795 -0.0052576878 0.020498646 -222.38455 0 1769800 -222.38455 -222.38455 0.0087193689 0.010515033 0.0040951563 0.011547918 -222.38455 0 1769809 -222.38455 -222.38455 -0.02013819 -0.017071294 -0.017681784 -0.025661493 -222.38455 0 Loop time of 5.55405 on 1 procs for 508 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 = -222.38363033 -222.384552089 -222.384552089 Force two-norm initial, final = 0.648086 8.16595e-05 Force max component initial, final = 0.380268 5.65802e-05 Final line search alpha, max atom move = 1 5.65802e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8353 | 4.8353 | 4.8353 | 0.0 | 87.06 Neigh | 0.23241 | 0.23241 | 0.23241 | 0.0 | 4.18 Comm | 0.10099 | 0.10099 | 0.10099 | 0.0 | 1.82 Output | 0.020473 | 0.020473 | 0.020473 | 0.0 | 0.37 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.02 Other | | 0.3639 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769809 -222.34135 -222.34135 71.998163 -123.33867 152.91727 186.41589 -222.34135 0 1769900 -222.3423 -222.3423 6.7441838 -4.9769258 24.962276 0.24720113 -222.3423 0 1770000 -222.34232 -222.34232 0.34817568 0.27699512 1.3367203 -0.56918832 -222.34232 0 1770100 -222.34232 -222.34232 -0.055093954 -0.1133395 -0.078512419 0.026570052 -222.34232 0 1770200 -222.34232 -222.34232 -0.0016953625 0.013855112 -0.01484079 -0.0041004097 -222.34232 0 1770300 -222.34232 -222.34232 -1.6000117e-05 -5.8019569e-05 -2.8265602e-05 3.8284819e-05 -222.34232 0 1770400 -222.34232 -222.34232 -3.0161958e-06 3.4434501e-06 -1.2063802e-05 -4.2823537e-07 -222.34232 0 1770424 -222.34232 -222.34232 -1.408393e-06 -9.6311319e-07 -1.213567e-06 -2.0484986e-06 -222.34232 0 Loop time of 6.67798 on 1 procs for 615 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 = -222.341346596 -222.342317529 -222.342317529 Force two-norm initial, final = 0.604256 6.11401e-09 Force max component initial, final = 0.411099 4.5174e-09 Final line search alpha, max atom move = 1 4.5174e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6783 | 5.6783 | 5.6783 | 0.0 | 85.03 Neigh | 0.34853 | 0.34853 | 0.34853 | 0.0 | 5.22 Comm | 0.16124 | 0.16124 | 0.16124 | 0.0 | 2.41 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.02 Other | | 0.4885 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 76 Dangerous builds = 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 : 1770424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770424 -222.30723 -222.30723 70.442489 -86.490768 120.24988 177.56836 -222.30723 0 1770500 -222.30798 -222.30798 -8.2886193 -12.658708 -6.8697118 -5.3374385 -222.30798 0 1770600 -222.30801 -222.30801 -0.52395722 -0.31424426 -0.33712703 -0.92050038 -222.30801 0 1770700 -222.30801 -222.30801 -0.13966841 -0.38514087 0.092926129 -0.1267905 -222.30801 0 1770800 -222.30801 -222.30801 -0.27060413 -0.3220411 -0.076689463 -0.41308182 -222.30801 0 1770900 -222.30801 -222.30801 2.8284718e-05 -0.002049986 0.00018801164 0.0019468285 -222.30801 0 1770974 -222.30801 -222.30801 -1.4746651e-05 -0.00015014507 -4.3355846e-05 0.00014926097 -222.30801 0 Loop time of 6.08526 on 1 procs for 550 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 = -222.307229175 -222.308006003 -222.308006003 Force two-norm initial, final = 0.51624 6.57792e-07 Force max component initial, final = 0.391655 3.31274e-07 Final line search alpha, max atom move = 1 3.31274e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1453 | 5.1453 | 5.1453 | 0.0 | 84.55 Neigh | 0.33616 | 0.33616 | 0.33616 | 0.0 | 5.52 Comm | 0.18381 | 0.18381 | 0.18381 | 0.0 | 3.02 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.02 Other | | 0.4187 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1770974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770974 -222.28365 -222.28365 31.932308 -74.327402 57.733279 112.39105 -222.28365 0 1771000 -222.28397 -222.28397 20.156332 31.694666 32.868257 -4.0939288 -222.28397 0 1771100 -222.284 -222.284 0.4422342 2.9915493 -1.4439244 -0.22092234 -222.284 0 1771200 -222.284 -222.284 -0.69001472 1.1213869 -1.5520528 -1.6393782 -222.284 0 1771300 -222.284 -222.284 -0.16978369 0.051541961 0.34010878 -0.90100182 -222.284 0 1771400 -222.284 -222.284 -0.025274612 0.035046053 -0.50029494 0.38942505 -222.284 0 1771500 -222.284 -222.284 0.00046772808 0.0080927003 0.001173498 -0.0078630141 -222.284 0 1771600 -222.284 -222.284 0.00012476782 0.0034804938 -0.0064249968 0.0033188065 -222.284 0 1771700 -222.284 -222.284 8.9622156e-07 -2.844277e-05 1.4433602e-05 1.6697833e-05 -222.284 0 1771800 -222.284 -222.284 -1.4250799e-07 -3.2560681e-07 -3.2889764e-07 2.2698047e-07 -222.284 0 1771889 -222.284 -222.284 -7.7644375e-11 -1.1163334e-09 -7.3818344e-10 1.6215837e-09 -222.284 0 Loop time of 9.71906 on 1 procs for 915 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.283650264 -222.28400093 -222.28400093 Force two-norm initial, final = 0.327908 1.01986e-11 Force max component initial, final = 0.247939 3.57711e-12 Final line search alpha, max atom move = 1 3.57711e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5435 | 8.5435 | 8.5435 | 0.0 | 87.90 Neigh | 0.27482 | 0.27482 | 0.27482 | 0.0 | 2.83 Comm | 0.31359 | 0.31359 | 0.31359 | 0.0 | 3.23 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0017872 | 0.0017872 | 0.0017872 | 0.0 | 0.02 Other | | 0.5851 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1771889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771889 -222.27161 -222.27161 19.726308 -41.396764 49.034917 51.540771 -222.27161 0 1771900 -222.27168 -222.27168 -14.884744 -10.373652 -24.049312 -10.231269 -222.27168 0 1772000 -222.2717 -222.2717 0.19898703 -0.11715917 -0.29878 1.0129003 -222.2717 0 1772100 -222.2717 -222.2717 -0.035434894 0.28073348 -0.13472463 -0.25231353 -222.2717 0 1772200 -222.2717 -222.2717 0.033624447 0.10375169 -0.2909551 0.28807675 -222.2717 0 1772300 -222.2717 -222.2717 0.011412046 -0.057300034 0.076154744 0.015381429 -222.2717 0 1772388 -222.2717 -222.2717 0.010366715 0.0037375304 0.0034548494 0.023907764 -222.2717 0 Loop time of 5.26217 on 1 procs for 499 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.271609473 -222.271699489 -222.271699489 Force two-norm initial, final = 0.183893 5.74137e-05 Force max component initial, final = 0.11371 5.27453e-05 Final line search alpha, max atom move = 1 5.27453e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5786 | 4.5786 | 4.5786 | 0.0 | 87.01 Neigh | 0.096329 | 0.096329 | 0.096329 | 0.0 | 1.83 Comm | 0.14239 | 0.14239 | 0.14239 | 0.0 | 2.71 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.021325 | 0.021325 | 0.021325 | 0.0 | 0.41 Other | | 0.4233 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772388 -222.27181 -222.27181 0.10168543 -1.3758376 1.6604855 0.020408337 -222.27181 0 1772400 -222.27182 -222.27182 0.25385442 -0.14787881 0.27967941 0.62976267 -222.27182 0 1772500 -222.27182 -222.27182 -0.27894906 -0.54688696 0.05840555 -0.34836577 -222.27182 0 1772600 -222.27182 -222.27182 -0.11285738 0.017467168 -0.25498994 -0.10104935 -222.27182 0 1772700 -222.27182 -222.27182 -0.056173817 -0.11090608 -0.0052494958 -0.052365879 -222.27182 0 1772800 -222.27182 -222.27182 -0.11661562 -0.1613757 -0.096319093 -0.092152062 -222.27182 0 1772900 -222.27182 -222.27182 -0.0074699087 -0.0097535799 -0.006839476 -0.0058166701 -222.27182 0 1773000 -222.27182 -222.27182 -0.00053638198 -0.0014659786 -0.000505152 0.0003619846 -222.27182 0 1773087 -222.27182 -222.27182 0.0002260794 -2.967746e-05 0.00052975841 0.00017815724 -222.27182 0 Loop time of 7.23953 on 1 procs for 699 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 = -222.27181277 -222.27181846 -222.27181846 Force two-norm initial, final = 0.00887078 1.57548e-06 Force max component initial, final = 0.00366356 1.16881e-06 Final line search alpha, max atom move = 1 1.16881e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4138 | 6.4138 | 6.4138 | 0.0 | 88.59 Neigh | 0.0025113 | 0.0025113 | 0.0025113 | 0.0 | 0.03 Comm | 0.18647 | 0.18647 | 0.18647 | 0.0 | 2.58 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.038955 | 0.038955 | 0.038955 | 0.0 | 0.54 Other | | 0.5975 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1773087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773087 -222.28427 -222.28427 -19.378844 38.225517 -45.21271 -51.14934 -222.28427 0 1773100 -222.28434 -222.28434 -1.8620913 -0.21843651 -4.0836955 -1.2841419 -222.28434 0 1773200 -222.28435 -222.28435 -1.3771173 -1.7550751 -1.6163127 -0.7599642 -222.28435 0 1773300 -222.28435 -222.28435 -0.21536917 -0.50839744 0.071832376 -0.20954245 -222.28435 0 1773400 -222.28435 -222.28435 -0.75963416 -0.22953667 -1.3856432 -0.66372265 -222.28435 0 1773500 -222.28435 -222.28435 0.31284377 0.4024944 0.2450767 0.29096022 -222.28435 0 1773600 -222.28435 -222.28435 0.007723693 0.0017551464 -0.011526122 0.032942054 -222.28435 0 1773700 -222.28435 -222.28435 -0.00086068296 0.0022899744 0.0023669224 -0.0072389456 -222.28435 0 1773775 -222.28435 -222.28435 0.0082243345 -0.012537924 0.011766588 0.02544434 -222.28435 0 Loop time of 7.22204 on 1 procs for 688 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.284265675 -222.284350571 -222.284350571 Force two-norm initial, final = 0.174826 6.919e-05 Force max component initial, final = 0.112852 5.61387e-05 Final line search alpha, max atom move = 1 5.61387e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3907 | 6.3907 | 6.3907 | 0.0 | 88.49 Neigh | 0.073593 | 0.073593 | 0.073593 | 0.0 | 1.02 Comm | 0.20215 | 0.20215 | 0.20215 | 0.0 | 2.80 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 0.02 Other | | 0.554 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 1773775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773775 -222.30857 -222.30857 -4.0056197 86.933488 -28.823979 -70.126367 -222.30857 0 1773800 -222.30876 -222.30876 5.8632541 13.668833 3.5177207 0.40320852 -222.30876 0 1773900 -222.30878 -222.30878 -0.034117607 -0.32462792 0.26412193 -0.041846829 -222.30878 0 1774000 -222.30878 -222.30878 -0.19994991 -0.075963358 -0.46377305 -0.060113306 -222.30878 0 1774100 -222.30878 -222.30878 0.0055473083 -0.13489705 0.20866502 -0.057126049 -222.30878 0 1774200 -222.30878 -222.30878 2.5976357e-07 -1.386243e-06 2.8928701e-06 -7.2733635e-07 -222.30878 0 1774300 -222.30878 -222.30878 3.9320024e-08 -2.4341741e-07 3.9324489e-07 -3.1867417e-08 -222.30878 0 1774400 -222.30878 -222.30878 -8.7536178e-10 -4.4808012e-10 -1.2774923e-09 -9.005129e-10 -222.30878 0 1774500 -222.30878 -222.30878 1.6965956e-09 2.1859728e-09 2.3332389e-09 5.7057498e-10 -222.30878 0 1774502 -222.30878 -222.30878 -8.7513696e-10 -8.8424581e-10 -8.1917366e-10 -9.219914e-10 -222.30878 0 Loop time of 7.68437 on 1 procs for 727 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 = -222.308573628 -222.308779265 -222.308779265 Force two-norm initial, final = 0.258607 4.30358e-12 Force max component initial, final = 0.191794 2.03426e-12 Final line search alpha, max atom move = 1 2.03426e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8591 | 6.8591 | 6.8591 | 0.0 | 89.26 Neigh | 0.19208 | 0.19208 | 0.19208 | 0.0 | 2.50 Comm | 0.10235 | 0.10235 | 0.10235 | 0.0 | 1.33 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0017474 | 0.0017474 | 0.0017474 | 0.0 | 0.02 Other | | 0.5288 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 1774502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774502 -222.34215 -222.34215 -27.032563 110.66609 -80.903576 -110.86021 -222.34215 0 1774600 -222.34263 -222.34263 0.44131275 0.13618571 1.6946236 -0.50687111 -222.34263 0 1774700 -222.34263 -222.34263 0.14645966 -0.086673177 0.69272957 -0.16667743 -222.34263 0 1774800 -222.34263 -222.34263 0.10892045 0.92218115 -0.34918548 -0.24623433 -222.34263 0 1774900 -222.34263 -222.34263 -0.0055050664 -0.0096107 -0.0055784838 -0.0013260153 -222.34263 0 1774967 -222.34263 -222.34263 9.888094e-05 -0.0032342683 -0.00042778974 0.0039587009 -222.34263 0 Loop time of 5.03485 on 1 procs for 465 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 = -222.342148373 -222.342634689 -222.342634689 Force two-norm initial, final = 0.394877 1.14825e-05 Force max component initial, final = 0.244578 8.73413e-06 Final line search alpha, max atom move = 1 8.73413e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3739 | 4.3739 | 4.3739 | 0.0 | 86.87 Neigh | 0.21202 | 0.21202 | 0.21202 | 0.0 | 4.21 Comm | 0.097091 | 0.097091 | 0.097091 | 0.0 | 1.93 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.0017307 | 0.0017307 | 0.0017307 | 0.0 | 0.03 Other | | 0.35 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774967 -222.3822 -222.3822 -40.152857 133.53792 -118.40087 -135.59561 -222.3822 0 1775000 -222.38295 -222.38295 3.3028767 0.99418665 3.7722812 5.1421623 -222.38295 0 1775100 -222.383 -222.383 0.57347369 0.92632804 1.1541216 -0.36002852 -222.383 0 1775200 -222.383 -222.383 0.15928364 0.24136409 0.12431263 0.1121742 -222.383 0 1775300 -222.383 -222.383 -0.10337341 -0.12977295 -0.2327208 0.052373524 -222.383 0 1775400 -222.383 -222.383 0.0037113137 -0.027816912 0.028689273 0.010261581 -222.383 0 1775451 -222.383 -222.383 1.4805915e-05 0.00011822418 6.4998048e-05 -0.00013880448 -222.383 0 Loop time of 5.38454 on 1 procs for 484 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 = -222.382196128 -222.382999653 -222.382999653 Force two-norm initial, final = 0.501085 7.5176e-07 Force max component initial, final = 0.299128 3.06219e-07 Final line search alpha, max atom move = 1 3.06219e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5766 | 4.5766 | 4.5766 | 0.0 | 85.00 Neigh | 0.26998 | 0.26998 | 0.26998 | 0.0 | 5.01 Comm | 0.14115 | 0.14115 | 0.14115 | 0.0 | 2.62 Output | 0.020539 | 0.020539 | 0.020539 | 0.0 | 0.38 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.02 Other | | 0.3753 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775451 -222.42425 -222.42425 -34.850565 168.83082 -135.8656 -137.51692 -222.42425 0 1775500 -222.425 -222.425 1.4089115 4.9212363 -1.8812177 1.1867159 -222.425 0 1775600 -222.42501 -222.42501 1.2971629 2.159543 1.5643449 0.16760067 -222.42501 0 1775700 -222.42502 -222.42502 -0.49142208 -0.11082937 -1.561835 0.19839812 -222.42502 0 1775800 -222.42502 -222.42502 -0.15538438 -1.1077166 0.44426461 0.19729886 -222.42502 0 1775900 -222.42502 -222.42502 0.085388466 -0.14488643 0.29745874 0.10359309 -222.42502 0 1776000 -222.42502 -222.42502 0.058579737 0.069646429 0.031459675 0.074633108 -222.42502 0 1776100 -222.42502 -222.42502 -0.08514035 -0.089965393 -0.1430671 -0.022388561 -222.42502 0 1776200 -222.42502 -222.42502 0.00024727384 0.002228228 0.0023759683 -0.0038623748 -222.42502 0 1776300 -222.42502 -222.42502 8.2055712e-06 -5.3551991e-06 8.1165245e-06 2.1855388e-05 -222.42502 0 1776400 -222.42502 -222.42502 1.7748718e-08 4.4530942e-08 1.5462938e-08 -6.7477258e-09 -222.42502 0 1776443 -222.42502 -222.42502 -1.8897342e-09 -1.6270032e-09 -9.7341418e-09 5.6919424e-09 -222.42502 0 Loop time of 10.5247 on 1 procs for 992 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.424250315 -222.425018146 -222.425018146 Force two-norm initial, final = 0.572156 2.60576e-11 Force max component initial, final = 0.372396 2.14736e-11 Final line search alpha, max atom move = 1 2.14736e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3996 | 9.3996 | 9.3996 | 0.0 | 89.31 Neigh | 0.18161 | 0.18161 | 0.18161 | 0.0 | 1.73 Comm | 0.16165 | 0.16165 | 0.16165 | 0.0 | 1.54 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.022604 | 0.022604 | 0.022604 | 0.0 | 0.21 Other | | 0.759 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 60 Dangerous builds = 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 : 1776443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776443 -222.46169 -222.46169 -9.4288 215.41034 -147.03832 -96.658421 -222.46169 0 1776500 -222.46222 -222.46222 -2.2234704 -0.47105414 -9.2423757 3.0430186 -222.46222 0 1776600 -222.46224 -222.46224 0.54616422 0.48047761 2.2881953 -1.1301803 -222.46224 0 1776700 -222.46224 -222.46224 -0.49081963 -0.073716812 -0.38412776 -1.0146143 -222.46224 0 1776800 -222.46224 -222.46224 -0.0062816687 0.02040717 -0.023918587 -0.015333589 -222.46224 0 1776900 -222.46224 -222.46224 -0.0010232251 0.00047494621 -0.0027837461 -0.00076087538 -222.46224 0 1776923 -222.46224 -222.46224 0.00030406006 -3.6319157e-05 0.00010651432 0.00084198503 -222.46224 0 Loop time of 5.5592 on 1 procs for 480 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.46168696 -222.462244299 -222.462244299 Force two-norm initial, final = 0.617338 4.28042e-06 Force max component initial, final = 0.475096 1.85722e-06 Final line search alpha, max atom move = 1 1.85722e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4216 | 4.4216 | 4.4216 | 0.0 | 79.54 Neigh | 0.59895 | 0.59895 | 0.59895 | 0.0 | 10.77 Comm | 0.17981 | 0.17981 | 0.17981 | 0.0 | 3.23 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.02 Other | | 0.3577 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 140 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 : 1776923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776923 -222.48705 -222.48705 -11.178437 215.21134 -176.7103 -72.036344 -222.48705 0 1777000 -222.48741 -222.48741 0.78045057 2.9709071 4.689175 -5.3187304 -222.48741 0 1777100 -222.48741 -222.48741 -0.71385698 0.30334085 -1.2164236 -1.2284882 -222.48741 0 1777200 -222.48741 -222.48741 0.018064079 -0.28242773 0.27181643 0.064803537 -222.48741 0 1777300 -222.48741 -222.48741 -0.0059427666 0.0026759828 -0.0032597433 -0.017244539 -222.48741 0 1777400 -222.48741 -222.48741 -0.031557008 -0.053320346 0.017370306 -0.058720983 -222.48741 0 1777457 -222.48741 -222.48741 0.00039267337 0.0079638825 0.0028038843 -0.0095897467 -222.48741 0 Loop time of 5.44736 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 = -222.487045806 -222.487411458 -222.487411458 Force two-norm initial, final = 0.636144 2.92716e-05 Force max component initial, final = 0.474646 2.11514e-05 Final line search alpha, max atom move = 1 2.11514e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.797 | 4.797 | 4.797 | 0.0 | 88.06 Neigh | 0.17825 | 0.17825 | 0.17825 | 0.0 | 3.27 Comm | 0.099312 | 0.099312 | 0.099312 | 0.0 | 1.82 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.02 Other | | 0.3716 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1777457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777457 -222.49234 -222.49234 -4.9422966 185.96637 -182.46065 -18.332605 -222.49234 0 1777500 -222.49251 -222.49251 0.070247979 0.068972192 0.082660339 0.059111404 -222.49251 0 1777600 -222.49251 -222.49251 0.0076322943 -0.71329532 0.96699891 -0.23080671 -222.49251 0 1777700 -222.49251 -222.49251 -0.043901839 0.19680387 -0.11680208 -0.21170731 -222.49251 0 1777800 -222.49251 -222.49251 0.0029262145 0.025917371 0.0012971223 -0.018435849 -222.49251 0 1777900 -222.49251 -222.49251 -2.4897262e-05 -7.064337e-05 0.00010047983 -0.00010452825 -222.49251 0 1778000 -222.49251 -222.49251 -7.2643654e-06 -3.2901733e-06 -4.4245067e-06 -1.4078416e-05 -222.49251 0 1778065 -222.49251 -222.49251 1.6790507e-08 1.4497208e-07 -2.0758697e-07 1.1298641e-07 -222.49251 0 Loop time of 6.0484 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 = -222.492344492 -222.492511306 -222.492511306 Force two-norm initial, final = 0.576242 6.17941e-10 Force max component initial, final = 0.410135 4.57963e-10 Final line search alpha, max atom move = 1 4.57963e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4931 | 5.4931 | 5.4931 | 0.0 | 90.82 Neigh | 0.067162 | 0.067162 | 0.067162 | 0.0 | 1.11 Comm | 0.12115 | 0.12115 | 0.12115 | 0.0 | 2.00 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.021603 | 0.021603 | 0.021603 | 0.0 | 0.36 Other | | 0.3452 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1778065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778065 -222.47066 -222.47066 8.0717881 143.22237 -180.13527 61.128261 -222.47066 0 1778100 -222.47092 -222.47092 -1.8052026 0.28414572 -5.7807555 0.081002061 -222.47092 0 1778200 -222.47093 -222.47093 0.26228943 -1.2892542 1.8295684 0.2465541 -222.47093 0 1778300 -222.47093 -222.47093 0.49093446 0.54952252 0.81652596 0.10675491 -222.47093 0 1778400 -222.47093 -222.47093 -0.030906952 -0.10200462 0.11225155 -0.10296779 -222.47093 0 1778500 -222.47093 -222.47093 -0.040332275 -0.031109962 -0.039796186 -0.050090678 -222.47093 0 1778600 -222.47093 -222.47093 1.4605629e-05 -1.7830625e-05 -9.1732184e-05 0.00015337969 -222.47093 0 1778631 -222.47093 -222.47093 -2.6567808e-05 -5.4510748e-05 -6.2212761e-05 3.7020085e-05 -222.47093 0 Loop time of 5.72097 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 = -222.470660197 -222.470930558 -222.470930558 Force two-norm initial, final = 0.526939 6.12529e-07 Force max component initial, final = 0.39727 1.7546e-07 Final line search alpha, max atom move = 1 1.7546e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1312 | 5.1312 | 5.1312 | 0.0 | 89.69 Neigh | 0.20986 | 0.20986 | 0.20986 | 0.0 | 3.67 Comm | 0.14112 | 0.14112 | 0.14112 | 0.0 | 2.47 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.02 Other | | 0.2375 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 1778631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778631 -222.41891 -222.41891 24.081752 103.07235 -186.45813 155.63103 -222.41891 0 1778700 -222.41997 -222.41997 -13.485771 -22.392375 -14.041409 -4.0235291 -222.41997 0 1778800 -222.42 -222.42 -0.33666062 -0.93157756 -0.13413446 0.055730165 -222.42 0 1778900 -222.42 -222.42 -0.5166724 -0.44619269 -0.81057151 -0.293253 -222.42 0 1779000 -222.42 -222.42 0.096370356 -0.17476751 0.12144257 0.34243602 -222.42 0 1779100 -222.42 -222.42 -0.021924239 -0.038055824 -0.010040285 -0.017676609 -222.42 0 1779200 -222.42 -222.42 -0.014785944 0.011077248 -0.031920138 -0.023514943 -222.42 0 1779300 -222.42 -222.42 0.0050063079 0.0036470443 0.011307646 6.4232862e-05 -222.42 0 1779400 -222.42 -222.42 -3.4189013e-05 -2.594202e-05 -1.6406859e-05 -6.021816e-05 -222.42 0 1779454 -222.42 -222.42 -6.061953e-09 4.1562227e-08 3.1089938e-08 -9.0838024e-08 -222.42 0 Loop time of 8.35742 on 1 procs for 823 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.418911543 -222.419999361 -222.419999361 Force two-norm initial, final = 0.590845 3.7294e-10 Force max component initial, final = 0.411222 2.00314e-10 Final line search alpha, max atom move = 1 2.00314e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3804 | 7.3804 | 7.3804 | 0.0 | 88.31 Neigh | 0.22847 | 0.22847 | 0.22847 | 0.0 | 2.73 Comm | 0.15557 | 0.15557 | 0.15557 | 0.0 | 1.86 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.042454 | 0.042454 | 0.042454 | 0.0 | 0.51 Other | | 0.5503 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1779454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779454 -222.3385 -222.3385 59.912466 71.823779 -167.63848 275.5521 -222.3385 0 1779500 -222.34114 -222.34114 -0.76322399 3.0353635 0.11156364 -5.4365991 -222.34114 0 1779600 -222.34131 -222.34131 0.47050943 -2.5188999 4.2758588 -0.34543064 -222.34131 0 1779700 -222.34132 -222.34132 0.54600249 0.62348063 0.99661863 0.017908216 -222.34132 0 1779800 -222.34133 -222.34133 -0.54334372 -0.74576888 -0.44333383 -0.44092844 -222.34133 0 1779900 -222.34133 -222.34133 0.0024548693 0.0010031442 0.010249711 -0.0038882474 -222.34133 0 1780000 -222.34133 -222.34133 0.0029124216 0.014376947 -0.003017568 -0.0026221143 -222.34133 0 1780100 -222.34133 -222.34133 0.0080459917 -0.021860797 0.0087239457 0.037274826 -222.34133 0 1780200 -222.34133 -222.34133 -0.00061498107 -0.002155364 0.0013304078 -0.001019987 -222.34133 0 1780300 -222.34133 -222.34133 -5.2813585e-06 -5.6006063e-06 -5.6318447e-06 -4.6116244e-06 -222.34133 0 1780400 -222.34133 -222.34133 1.6621767e-08 6.1485052e-08 4.5471764e-08 -5.7091517e-08 -222.34133 0 1780500 -222.34133 -222.34133 5.1368603e-09 2.731151e-09 8.4115027e-09 4.2679272e-09 -222.34133 0 1780519 -222.34133 -222.34133 -1.4858557e-10 8.2318285e-10 4.7690242e-10 -1.745842e-09 -222.34133 0 Loop time of 10.9677 on 1 procs for 1065 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.338496936 -222.341325792 -222.341325792 Force two-norm initial, final = 0.747842 5.42432e-12 Force max component initial, final = 0.607768 3.85015e-12 Final line search alpha, max atom move = 1 3.85015e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4475 | 9.4475 | 9.4475 | 0.0 | 86.14 Neigh | 0.3958 | 0.3958 | 0.3958 | 0.0 | 3.61 Comm | 0.29833 | 0.29833 | 0.29833 | 0.0 | 2.72 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0021036 | 0.0021036 | 0.0021036 | 0.0 | 0.02 Other | | 0.8236 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1780519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780519 -222.23552 -222.23552 90.720085 19.50947 -147.19073 399.84152 -222.23552 0 1780600 -222.24025 -222.24025 -3.4275928 6.6887862 -20.131931 3.1603666 -222.24025 0 1780700 -222.24032 -222.24032 0.028264981 0.61906235 0.98895841 -1.5232258 -222.24032 0 1780800 -222.24032 -222.24032 0.54185426 0.39005302 -0.80493843 2.0404482 -222.24032 0 1780900 -222.24032 -222.24032 -0.01491029 0.073031158 -0.057258844 -0.060503184 -222.24032 0 1781000 -222.24032 -222.24032 -0.22155348 -0.20762224 -0.13939364 -0.31764455 -222.24032 0 1781100 -222.24032 -222.24032 -0.01709059 -0.017908696 0.09331139 -0.12667446 -222.24032 0 1781200 -222.24032 -222.24032 0.0072257161 0.014463522 0.0086901421 -0.0014765157 -222.24032 0 1781205 -222.24032 -222.24032 -0.011997739 -0.010556417 -0.020953997 -0.0044828016 -222.24032 0 Loop time of 7.24327 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.235520176 -222.240323776 -222.240323776 Force two-norm initial, final = 0.967033 6.68454e-05 Force max component initial, final = 0.882076 4.62446e-05 Final line search alpha, max atom move = 1 4.62446e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3196 | 6.3196 | 6.3196 | 0.0 | 87.25 Neigh | 0.37258 | 0.37258 | 0.37258 | 0.0 | 5.14 Comm | 0.12871 | 0.12871 | 0.12871 | 0.0 | 1.78 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.021736 | 0.021736 | 0.021736 | 0.0 | 0.30 Other | | 0.4004 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781205 -222.11469 -222.11469 125.31926 -21.866273 -108.06805 505.89211 -222.11469 0 1781300 -222.12162 -222.12162 1.8213574 -2.1253326 13.870861 -6.2814559 -222.12162 0 1781400 -222.12165 -222.12165 -1.2420171 -1.1540931 0.18488469 -2.7568428 -222.12165 0 1781500 -222.12165 -222.12165 -0.17151531 0.1907567 -1.0752999 0.36999727 -222.12165 0 1781600 -222.12165 -222.12165 0.0046154177 0.00033563685 0.049251902 -0.035741286 -222.12165 0 1781700 -222.12165 -222.12165 0.00011273139 -0.0011305162 -0.00099116397 0.0024598743 -222.12165 0 1781800 -222.12165 -222.12165 0.00018152196 -0.0014264703 0.001448786 0.00052225015 -222.12165 0 1781820 -222.12165 -222.12165 0.00023671979 -1.8640937e-05 0.00044552661 0.00028327371 -222.12165 0 Loop time of 6.30995 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 = -222.114694827 -222.121654368 -222.121654368 Force two-norm initial, final = 1.17351 1.17124e-06 Force max component initial, final = 1.11628 9.83486e-07 Final line search alpha, max atom move = 1 9.83486e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4692 | 5.4692 | 5.4692 | 0.0 | 86.68 Neigh | 0.36975 | 0.36975 | 0.36975 | 0.0 | 5.86 Comm | 0.17777 | 0.17777 | 0.17777 | 0.0 | 2.82 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.021552 | 0.021552 | 0.021552 | 0.0 | 0.34 Other | | 0.2715 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 96 Dangerous builds = 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 : 1781820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781820 -221.98474 -221.98474 138.37659 -59.850926 -85.098106 560.07881 -221.98474 0 1781900 -221.99285 -221.99285 6.6038113 13.576517 -7.0811165 13.316034 -221.99285 0 1782000 -221.99294 -221.99294 0.13561142 -0.45697728 0.093770377 0.77004115 -221.99294 0 1782100 -221.99294 -221.99294 -0.04391694 0.25100069 -0.14306341 -0.2396881 -221.99294 0 1782200 -221.99294 -221.99294 0.058841743 0.044494354 0.07643526 0.055595616 -221.99294 0 1782300 -221.99294 -221.99294 -0.090917375 -0.079302149 -0.1707674 -0.022682578 -221.99294 0 1782400 -221.99294 -221.99294 -0.0069477185 -0.011917429 -0.0053167537 -0.0036089727 -221.99294 0 1782447 -221.99294 -221.99294 0.0051470816 -0.00085207777 0.0197812 -0.0034878774 -221.99294 0 Loop time of 6.54126 on 1 procs for 627 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.984742464 -221.992939769 -221.992939769 Force two-norm initial, final = 1.29099 5.22275e-05 Force max component initial, final = 1.23625 4.36799e-05 Final line search alpha, max atom move = 1 4.36799e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5386 | 5.5386 | 5.5386 | 0.0 | 84.67 Neigh | 0.41012 | 0.41012 | 0.41012 | 0.0 | 6.27 Comm | 0.13006 | 0.13006 | 0.13006 | 0.0 | 1.99 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.02 Other | | 0.461 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1782447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782447 -221.85317 -221.85317 143.24657 -87.426363 -64.892945 582.059 -221.85317 0 1782500 -221.86139 -221.86139 -0.52032693 4.4554446 -3.430892 -2.5855334 -221.86139 0 1782600 -221.8617 -221.8617 -2.3931923 -6.0823412 -1.7550428 0.65780711 -221.8617 0 1782700 -221.86173 -221.86173 -2.4019565 -8.186414 -2.0988244 3.0793688 -221.86173 0 1782800 -221.86173 -221.86173 0.023447399 0.14121098 -0.066159891 -0.0047088871 -221.86173 0 1782900 -221.86173 -221.86173 -0.0029611893 0.015975148 -0.043136341 0.018277625 -221.86173 0 1783000 -221.86173 -221.86173 0.0034128243 0.039843592 -0.0072274277 -0.022377691 -221.86173 0 1783100 -221.86173 -221.86173 0.031869701 0.031011426 0.090830008 -0.026232331 -221.86173 0 1783200 -221.86173 -221.86173 -0.0027010899 -0.035340876 -0.013806725 0.041044331 -221.86173 0 1783300 -221.86173 -221.86173 1.7681487e-06 1.7892552e-05 -5.985527e-05 4.7267165e-05 -221.86173 0 1783306 -221.86173 -221.86173 1.2905459e-05 1.8830999e-06 3.5346621e-05 1.4866567e-06 -221.86173 0 Loop time of 9.11004 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.853169758 -221.861729518 -221.861729518 Force two-norm initial, final = 1.34146 1.56917e-07 Force max component initial, final = 1.28524 7.80783e-08 Final line search alpha, max atom move = 1 7.80783e-08 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6569 | 7.6569 | 7.6569 | 0.0 | 84.05 Neigh | 0.58605 | 0.58605 | 0.58605 | 0.0 | 6.43 Comm | 0.23584 | 0.23584 | 0.23584 | 0.0 | 2.59 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.001682 | 0.001682 | 0.001682 | 0.0 | 0.02 Other | | 0.6293 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 162 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 : 1783306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783306 -221.72611 -221.72611 141.00262 -103.87561 -48.132691 575.01616 -221.72611 0 1783400 -221.7342 -221.7342 -0.65552448 -4.6889214 7.972208 -5.2498601 -221.7342 0 1783500 -221.73423 -221.73423 -0.78426574 -0.71097795 -0.61744832 -1.024371 -221.73423 0 1783600 -221.73423 -221.73423 0.011879321 0.042830094 0.084762487 -0.091954619 -221.73423 0 1783700 -221.73423 -221.73423 -0.0011458456 -0.033791936 0.12578954 -0.09543514 -221.73423 0 1783773 -221.73423 -221.73423 -0.00042535237 0.0070480957 -0.00094682199 -0.0073773308 -221.73423 0 Loop time of 4.99506 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 = -221.72610771 -221.73423194 -221.73423194 Force two-norm initial, final = 1.32764 4.24856e-05 Force max component initial, final = 1.27019 1.62939e-05 Final line search alpha, max atom move = 1 1.62939e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2043 | 4.2043 | 4.2043 | 0.0 | 84.17 Neigh | 0.27512 | 0.27512 | 0.27512 | 0.0 | 5.51 Comm | 0.14024 | 0.14024 | 0.14024 | 0.0 | 2.81 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.017201 | 0.017201 | 0.017201 | 0.0 | 0.34 Other | | 0.3581 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15596 ave 15596 max 15596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15596 Ave neighs/atom = 134.448 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 : 1783773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783773 -221.60797 -221.60797 133.16916 -110.03972 -34.720935 544.26812 -221.60797 0 1783800 -221.61441 -221.61441 3.2028912 0.50282652 2.6465211 6.4593261 -221.61441 0 1783900 -221.61506 -221.61506 -0.69791699 -2.7045777 -0.64885156 1.2596783 -221.61506 0 1784000 -221.61509 -221.61509 0.24728087 1.111029 -1.7076459 1.3384595 -221.61509 0 1784100 -221.61509 -221.61509 0.0047546339 -0.019702395 -0.3274191 0.3613854 -221.61509 0 1784200 -221.6151 -221.6151 -0.75915679 -0.27456155 -1.017132 -0.98577686 -221.6151 0 1784300 -221.6151 -221.6151 -0.000393723 -0.00068327743 -0.0007567238 0.00025883223 -221.6151 0 1784400 -221.6151 -221.6151 -3.8420005e-05 -6.8799156e-05 -2.3193381e-05 -2.3267479e-05 -221.6151 0 1784500 -221.6151 -221.6151 -4.5733915e-11 9.1742547e-07 -8.789819e-07 -3.8580764e-08 -221.6151 0 1784550 -221.6151 -221.6151 -1.5762577e-08 -8.5327523e-08 3.2176067e-08 5.8637261e-09 -221.6151 0 Loop time of 8.29998 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.607972907 -221.615095843 -221.615095843 Force two-norm initial, final = 1.25937 2.10924e-10 Force max component initial, final = 1.20276 1.88672e-10 Final line search alpha, max atom move = 1 1.88672e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0018 | 7.0018 | 7.0018 | 0.0 | 84.36 Neigh | 0.64093 | 0.64093 | 0.64093 | 0.0 | 7.72 Comm | 0.14689 | 0.14689 | 0.14689 | 0.0 | 1.77 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.021864 | 0.021864 | 0.021864 | 0.0 | 0.26 Other | | 0.4883 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 168 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 : 1784550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784550 -221.50174 -221.50174 121.24577 -107.57423 -24.267095 495.57865 -221.50174 0 1784600 -221.50733 -221.50733 -5.2206862 -40.438493 21.080521 3.6959133 -221.50733 0 1784700 -221.50755 -221.50755 -1.9083196 -2.114848 -0.3541642 -3.2559467 -221.50755 0 1784800 -221.50755 -221.50755 -0.46074352 -0.76171253 -1.0485442 0.42802622 -221.50755 0 1784900 -221.50755 -221.50755 -0.10542582 -0.048974437 -0.4456023 0.17829928 -221.50755 0 1785000 -221.50755 -221.50755 -0.029770493 -0.027394733 -0.033917498 -0.027999248 -221.50755 0 1785100 -221.50755 -221.50755 -0.010437907 0.034583423 -0.058486599 -0.0074105452 -221.50755 0 1785200 -221.50755 -221.50755 -0.043838484 -0.063419777 -0.02959695 -0.038498726 -221.50755 0 1785300 -221.50755 -221.50755 0.00069970391 -0.0099638954 0.0051520148 0.0069109924 -221.50755 0 1785400 -221.50755 -221.50755 -4.1416893e-06 8.2547733e-05 -0.00010860138 1.362858e-05 -221.50755 0 1785500 -221.50755 -221.50755 -1.794815e-08 6.8404159e-08 -1.6690021e-08 -1.0555859e-07 -221.50755 0 1785600 -221.50755 -221.50755 8.7340933e-09 8.0787951e-09 1.1814664e-08 6.3088207e-09 -221.50755 0 1785680 -221.50755 -221.50755 -2.4427165e-09 -4.2443807e-09 -1.5899769e-09 -1.4937919e-09 -221.50755 0 Loop time of 11.5162 on 1 procs for 1130 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.501738122 -221.507547879 -221.507547879 Force two-norm initial, final = 1.14885 1.16902e-11 Force max component initial, final = 1.0956 9.38824e-12 Final line search alpha, max atom move = 1 9.38824e-12 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.002 | 10.002 | 10.002 | 0.0 | 86.85 Neigh | 0.44607 | 0.44607 | 0.44607 | 0.0 | 3.87 Comm | 0.40593 | 0.40593 | 0.40593 | 0.0 | 3.52 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0021672 | 0.0021672 | 0.0021672 | 0.0 | 0.02 Other | | 0.6595 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15588 Ave neighs/atom = 134.379 Neighbor list builds = 113 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785680 -221.40982 -221.40982 85.232657 -140.97148 -27.792075 424.46152 -221.40982 0 1785700 -221.41351 -221.41351 -8.0458704 -8.2072012 5.448445 -21.378855 -221.41351 0 1785800 -221.41404 -221.41404 -0.072374451 -2.1235984 0.18201734 1.7244577 -221.41404 0 1785900 -221.41405 -221.41405 -0.31774259 -0.24872153 0.57984257 -1.2843488 -221.41405 0 1786000 -221.41405 -221.41405 4.7616908 3.2499344 7.0161226 4.0190154 -221.41405 0 1786100 -221.41405 -221.41405 -0.23290753 -0.22246088 -0.079108155 -0.39715355 -221.41405 0 1786200 -221.41405 -221.41405 0.0037783 0.023772921 0.01832091 -0.030758932 -221.41405 0 1786300 -221.41405 -221.41405 -0.0076662829 -0.0090853623 -0.0043992266 -0.0095142598 -221.41405 0 1786400 -221.41405 -221.41405 0.00068329471 0.0025582833 -0.00083067744 0.00032227827 -221.41405 0 1786471 -221.41405 -221.41405 -1.633201e-07 5.1506168e-07 -1.051486e-07 -8.9987337e-07 -221.41405 0 Loop time of 8.13115 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.409820827 -221.414051643 -221.414051643 Force two-norm initial, final = 1.01255 2.311e-09 Force max component initial, final = 0.938732 1.98995e-09 Final line search alpha, max atom move = 1 1.98995e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0145 | 7.0145 | 7.0145 | 0.0 | 86.27 Neigh | 0.39549 | 0.39549 | 0.39549 | 0.0 | 4.86 Comm | 0.20515 | 0.20515 | 0.20515 | 0.0 | 2.52 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0015554 | 0.0015554 | 0.0015554 | 0.0 | 0.02 Other | | 0.5142 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15561 Ave neighs/atom = 134.147 Neighbor list builds = 97 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 : 1786471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786471 -221.33403 -221.33403 73.687517 -115.99643 -19.732246 356.79123 -221.33403 0 1786500 -221.33675 -221.33675 -8.008752 -2.7549934 -6.302238 -14.969025 -221.33675 0 1786600 -221.33698 -221.33698 1.2096889 0.51866499 3.2905902 -0.18018835 -221.33698 0 1786700 -221.33698 -221.33698 -0.52534514 -1.2657962 -0.33839118 0.028151931 -221.33698 0 1786800 -221.33698 -221.33698 -0.1205802 -0.12184706 -0.15941548 -0.080478081 -221.33698 0 1786900 -221.33699 -221.33699 -0.19728094 -0.041192314 -0.090378784 -0.46027171 -221.33699 0 1787000 -221.33699 -221.33699 -0.0017874412 -0.017250968 0.010469822 0.0014188226 -221.33699 0 1787099 -221.33699 -221.33699 4.7881106e-06 1.0250928e-05 -1.1221937e-05 1.5335341e-05 -221.33699 0 Loop time of 6.57828 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.334027217 -221.336985194 -221.336985194 Force two-norm initial, final = 0.848822 1.59182e-07 Force max component initial, final = 0.789313 3.39229e-08 Final line search alpha, max atom move = 1 3.39229e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5309 | 5.5309 | 5.5309 | 0.0 | 84.08 Neigh | 0.29434 | 0.29434 | 0.29434 | 0.0 | 4.47 Comm | 0.18311 | 0.18311 | 0.18311 | 0.0 | 2.78 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.021639 | 0.021639 | 0.021639 | 0.0 | 0.33 Other | | 0.5481 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15547 Ave neighs/atom = 134.026 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 : 1787099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787099 -221.27418 -221.27418 69.2781 -72.220926 -7.701041 287.75627 -221.27418 0 1787100 -221.27431 -221.27431 -43.40314 -56.467226 -36.835891 -36.906302 -221.27431 0 1787200 -221.27608 -221.27608 6.4653859 3.4415045 10.485375 5.4692781 -221.27608 0 1787300 -221.27609 -221.27609 0.0016651402 1.0647801 -0.62103574 -0.43874896 -221.27609 0 1787400 -221.27609 -221.27609 -0.042667051 -0.024509431 -0.051695386 -0.051796336 -221.27609 0 1787500 -221.27609 -221.27609 0.00048355423 0.027770531 -0.025790336 -0.0005295323 -221.27609 0 1787600 -221.27609 -221.27609 -0.0039036316 0.016301822 -0.014971381 -0.013041336 -221.27609 0 1787607 -221.27609 -221.27609 0.0035468712 0.015347978 -0.016786478 0.012079114 -221.27609 0 Loop time of 5.30337 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.274181662 -221.276091448 -221.276091448 Force two-norm initial, final = 0.670978 5.7128e-05 Force max component initial, final = 0.636751 3.71522e-05 Final line search alpha, max atom move = 1 3.71522e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5406 | 4.5406 | 4.5406 | 0.0 | 85.62 Neigh | 0.31973 | 0.31973 | 0.31973 | 0.0 | 6.03 Comm | 0.059566 | 0.059566 | 0.059566 | 0.0 | 1.12 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.02 Other | | 0.3824 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 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 : 1787607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787607 -221.23048 -221.23048 37.135586 -63.376028 -11.430067 186.21285 -221.23048 0 1787700 -221.23143 -221.23143 15.285378 23.857818 8.0171397 13.981177 -221.23143 0 1787800 -221.23146 -221.23146 0.71559654 0.71391852 0.70197237 0.73089874 -221.23146 0 1787900 -221.23146 -221.23146 0.47947279 0.56574511 0.36842981 0.50424346 -221.23146 0 1788000 -221.23146 -221.23146 0.47853712 0.37588351 0.4075083 0.65221956 -221.23146 0 1788100 -221.23146 -221.23146 0.00016472143 0.13578797 -0.021878828 -0.11341498 -221.23146 0 1788200 -221.23146 -221.23146 -0.03958568 -0.022373139 -0.046606164 -0.049777736 -221.23146 0 1788300 -221.23146 -221.23146 0.0010373991 -0.0091354442 0.00086532909 0.011382313 -221.23146 0 1788400 -221.23146 -221.23146 -0.0010628043 -0.00079451947 -0.0013716573 -0.0010222362 -221.23146 0 1788500 -221.23146 -221.23146 -4.169921e-06 -8.0876193e-07 -6.6599852e-06 -5.0410159e-06 -221.23146 0 1788584 -221.23146 -221.23146 2.0719212e-09 1.1327437e-08 -4.6367399e-09 -4.7493321e-10 -221.23146 0 Loop time of 10.0659 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.230479685 -221.231459554 -221.231459554 Force two-norm initial, final = 0.44664 5.17235e-11 Force max component initial, final = 0.412149 2.5077e-11 Final line search alpha, max atom move = 1 2.5077e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6775 | 8.6775 | 8.6775 | 0.0 | 86.21 Neigh | 0.49911 | 0.49911 | 0.49911 | 0.0 | 4.96 Comm | 0.24576 | 0.24576 | 0.24576 | 0.0 | 2.44 Output | 0.020694 | 0.020694 | 0.020694 | 0.0 | 0.21 Modify | 0.038485 | 0.038485 | 0.038485 | 0.0 | 0.38 Other | | 0.5844 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15564 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 134.172 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 : 1788584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788584 -221.20352 -221.20352 4.0029451 -43.112178 -26.452495 81.573508 -221.20352 0 1788600 -221.20378 -221.20378 10.36939 21.602096 -0.54426806 10.050342 -221.20378 0 1788700 -221.20382 -221.20382 -0.036312167 -1.2057964 2.2089311 -1.1120712 -221.20382 0 1788800 -221.20383 -221.20383 -1.0830983 -1.9673179 -1.0401309 -0.24184611 -221.20383 0 1788900 -221.20383 -221.20383 -0.23822431 -0.47754865 -0.1368988 -0.10022548 -221.20383 0 1789000 -221.20383 -221.20383 -6.9047544e-05 0.00067580246 -5.5633849e-05 -0.00082731124 -221.20383 0 1789100 -221.20383 -221.20383 7.4681243e-05 -3.2310437e-05 -0.0001477285 0.00040408267 -221.20383 0 1789200 -221.20383 -221.20383 -4.1731464e-08 -1.5211539e-07 9.8995596e-08 -7.2074595e-08 -221.20383 0 1789300 -221.20383 -221.20383 6.0334239e-08 2.9984637e-08 1.4360073e-07 7.4173478e-09 -221.20383 0 1789400 -221.20383 -221.20383 7.8805048e-09 3.2109984e-09 1.1791067e-08 8.639449e-09 -221.20383 0 1789432 -221.20383 -221.20383 2.5255492e-09 6.4650391e-09 -8.246267e-10 1.9362352e-09 -221.20383 0 Loop time of 8.54107 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 = -221.203522895 -221.203827268 -221.203827268 Force two-norm initial, final = 0.219874 1.55759e-11 Force max component initial, final = 0.18058 1.43127e-11 Final line search alpha, max atom move = 1 1.43127e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6 | 7.6 | 7.6 | 0.0 | 88.98 Neigh | 0.15288 | 0.15288 | 0.15288 | 0.0 | 1.79 Comm | 0.25002 | 0.25002 | 0.25002 | 0.0 | 2.93 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0016284 | 0.0016284 | 0.0016284 | 0.0 | 0.02 Other | | 0.5362 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 1789432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789432 -221.19409 -221.19409 -2.6898372 -15.283743 -13.915551 21.129782 -221.19409 0 1789500 -221.19412 -221.19412 1.1753685 0.68668371 1.8709904 0.96843138 -221.19412 0 1789600 -221.19412 -221.19412 -0.084230469 -0.11178941 -0.12550111 -0.01540089 -221.19412 0 1789700 -221.19412 -221.19412 -0.00097610077 -0.0017935166 -0.00066873731 -0.00046604838 -221.19412 0 1789800 -221.19412 -221.19412 2.109429e-08 8.0685028e-07 1.4638489e-06 -2.2074163e-06 -221.19412 0 1789900 -221.19412 -221.19412 3.9432028e-09 7.8672373e-09 1.4207862e-09 2.541585e-09 -221.19412 0 1789961 -221.19412 -221.19412 -1.9432881e-09 -3.8010419e-10 -3.7062687e-09 -1.7434914e-09 -221.19412 0 Loop time of 5.16004 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 = -221.194093365 -221.194121193 -221.194121193 Force two-norm initial, final = 0.0682782 1.08867e-11 Force max component initial, final = 0.0467767 8.20495e-12 Final line search alpha, max atom move = 1 8.20495e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7398 | 4.7398 | 4.7398 | 0.0 | 91.86 Neigh | 0.01989 | 0.01989 | 0.01989 | 0.0 | 0.39 Comm | 0.097009 | 0.097009 | 0.097009 | 0.0 | 1.88 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.02 Other | | 0.3022 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789961 -221.20328 -221.20328 -24.114111 15.398969 -23.328217 -64.413085 -221.20328 0 1790000 -221.20335 -221.20335 -1.2414626 -5.5707139 1.2674888 0.57883726 -221.20335 0 1790100 -221.20336 -221.20336 0.3112777 2.3275301 0.62573748 -2.0194345 -221.20336 0 1790200 -221.20337 -221.20337 0.025847655 -1.7043094 1.3429017 0.43895062 -221.20337 0 1790300 -221.20337 -221.20337 0.10775192 0.72716149 -0.83236879 0.42846306 -221.20337 0 1790400 -221.20337 -221.20337 0.035889337 0.044762463 0.049289489 0.013616058 -221.20337 0 1790500 -221.20337 -221.20337 -0.023086062 -0.0086826993 0.024337167 -0.084912653 -221.20337 0 1790600 -221.20337 -221.20337 -0.017645503 -0.016543651 0.0065490063 -0.042941864 -221.20337 0 1790700 -221.20337 -221.20337 -0.019910513 0.025648176 0.0085886838 -0.0939684 -221.20337 0 1790800 -221.20337 -221.20337 0.0011098281 0.0023856106 0.0059384046 -0.0049945309 -221.20337 0 1790900 -221.20337 -221.20337 2.624875e-05 -0.00034709996 0.00023947177 0.00018637444 -221.20337 0 1790928 -221.20337 -221.20337 -1.8074153e-05 0.00014907954 1.7623898e-05 -0.00022092589 -221.20337 0 Loop time of 9.77479 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 = -221.20327877 -221.203368254 -221.203368254 Force two-norm initial, final = 0.157214 5.97294e-07 Force max component initial, final = 0.142597 4.89076e-07 Final line search alpha, max atom move = 1 4.89076e-07 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4157 | 8.4157 | 8.4157 | 0.0 | 86.10 Neigh | 0.31104 | 0.31104 | 0.31104 | 0.0 | 3.18 Comm | 0.21802 | 0.21802 | 0.21802 | 0.0 | 2.23 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.018131 | 0.018131 | 0.018131 | 0.0 | 0.19 Other | | 0.8116 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 1790928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790928 -221.23049 -221.23049 -3.2666559 62.016811 5.5405199 -77.357299 -221.23049 0 1791000 -221.23077 -221.23077 -8.4264966 -9.8584907 -8.5694757 -6.8515235 -221.23077 0 1791100 -221.23078 -221.23078 -0.16595944 0.056912472 0.011094873 -0.56588568 -221.23078 0 1791200 -221.23078 -221.23078 0.45274671 0.20495115 -0.50215498 1.655444 -221.23078 0 1791300 -221.23078 -221.23078 0.071073542 0.33550468 -0.33504904 0.21276498 -221.23078 0 1791400 -221.23078 -221.23078 0.020262337 0.046379277 0.00096033159 0.013447401 -221.23078 0 1791500 -221.23078 -221.23078 0.0009624746 0.00082476059 0.00051637336 0.0015462898 -221.23078 0 1791600 -221.23078 -221.23078 2.6574143e-05 2.5440298e-05 -5.6812836e-05 0.00011109497 -221.23078 0 1791700 -221.23078 -221.23078 5.4563579e-07 3.3013665e-06 -2.0560905e-06 3.9163139e-07 -221.23078 0 1791800 -221.23078 -221.23078 -3.8820448e-09 -6.1020458e-09 -4.586623e-09 -9.5746553e-10 -221.23078 0 1791834 -221.23078 -221.23078 -2.1791294e-09 -1.9376141e-09 -3.1810848e-09 -1.4186892e-09 -221.23078 0 Loop time of 9.16146 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.230491592 -221.230781438 -221.230781438 Force two-norm initial, final = 0.22635 1.08254e-11 Force max component initial, final = 0.17124 7.04171e-12 Final line search alpha, max atom move = 1 7.04171e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1857 | 8.1857 | 8.1857 | 0.0 | 89.35 Neigh | 0.23211 | 0.23211 | 0.23211 | 0.0 | 2.53 Comm | 0.24347 | 0.24347 | 0.24347 | 0.0 | 2.66 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0017245 | 0.0017245 | 0.0017245 | 0.0 | 0.02 Other | | 0.4981 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 134.241 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 : 1791834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791834 -221.27404 -221.27404 -48.577771 49.064467 4.3632041 -199.16098 -221.27404 0 1791900 -221.27497 -221.27497 -0.20214476 1.7280466 -1.3021147 -1.0323662 -221.27497 0 1792000 -221.27499 -221.27499 -0.93990012 -0.98368026 -1.1195674 -0.71645272 -221.27499 0 1792100 -221.275 -221.275 0.036742145 -0.23601547 0.12295778 0.22328412 -221.275 0 1792200 -221.275 -221.275 0.0023300853 0.002461308 0.0025299623 0.0019989857 -221.275 0 1792300 -221.275 -221.275 -1.465539e-06 -1.9411768e-05 2.5202759e-05 -1.0187607e-05 -221.275 0 1792400 -221.275 -221.275 -2.0133555e-07 6.5598607e-07 -1.2784543e-06 1.8461594e-08 -221.275 0 1792500 -221.275 -221.275 -7.8668161e-09 -1.9145439e-09 -3.2877142e-09 -1.839819e-08 -221.275 0 1792600 -221.275 -221.275 3.4766304e-09 1.169791e-08 7.5322916e-09 -8.8003104e-09 -221.275 0 1792654 -221.275 -221.275 2.7156434e-09 2.3255879e-09 2.2209395e-09 3.6004029e-09 -221.275 0 Loop time of 8.20533 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.274039514 -221.274995304 -221.274995304 Force two-norm initial, final = 0.4637 1.08086e-11 Force max component initial, final = 0.440853 7.96983e-12 Final line search alpha, max atom move = 1 7.96983e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.26 | 7.26 | 7.26 | 0.0 | 88.48 Neigh | 0.24785 | 0.24785 | 0.24785 | 0.0 | 3.02 Comm | 0.24065 | 0.24065 | 0.24065 | 0.0 | 2.93 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 0.02 Other | | 0.4549 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15571 ave 15571 max 15571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15571 Ave neighs/atom = 134.233 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 : 1792654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792654 -221.33362 -221.33362 -65.295912 67.176413 7.6123458 -270.67649 -221.33362 0 1792700 -221.33533 -221.33533 -10.990771 7.957533 -27.517742 -13.412105 -221.33533 0 1792800 -221.33542 -221.33542 -0.27675696 -0.051150524 -0.5266479 -0.25247245 -221.33542 0 1792900 -221.33543 -221.33543 -0.72815674 -0.28048168 -1.494275 -0.40971358 -221.33543 0 1793000 -221.33543 -221.33543 -0.010637547 -0.2054901 0.12311565 0.050461801 -221.33543 0 1793100 -221.33543 -221.33543 0.0030744342 -0.00024814834 -0.0062528415 0.015724293 -221.33543 0 1793200 -221.33543 -221.33543 0.0013334094 -0.0087117632 0.012636476 7.5515468e-05 -221.33543 0 1793234 -221.33543 -221.33543 0.00024962716 0.0019477971 -0.0019743365 0.00077542092 -221.33543 0 Loop time of 6.09109 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.333619767 -221.335425483 -221.335425483 Force two-norm initial, final = 0.630739 6.38427e-06 Force max component initial, final = 0.599054 4.36876e-06 Final line search alpha, max atom move = 1 4.36876e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2251 | 5.2251 | 5.2251 | 0.0 | 85.78 Neigh | 0.31239 | 0.31239 | 0.31239 | 0.0 | 5.13 Comm | 0.16063 | 0.16063 | 0.16063 | 0.0 | 2.64 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.02 Other | | 0.3916 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 Neighbor list builds = 95 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 : 1793234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793234 -221.40916 -221.40916 -67.78532 108.93139 19.20801 -331.49536 -221.40916 0 1793300 -221.41189 -221.41189 6.4915913 5.2765511 11.827796 2.3704267 -221.41189 0 1793400 -221.41196 -221.41196 -1.6772651 -0.63363938 -2.610987 -1.7871689 -221.41196 0 1793500 -221.41196 -221.41196 0.012923093 0.038120691 0.090886141 -0.090237553 -221.41196 0 1793600 -221.41196 -221.41196 -0.015312997 0.091598267 0.0038022899 -0.14133955 -221.41196 0 1793700 -221.41196 -221.41196 0.016498855 0.025619571 0.0044268525 0.019450142 -221.41196 0 1793716 -221.41196 -221.41196 0.0025392877 0.0039574313 0.0028646856 0.00079574605 -221.41196 0 Loop time of 5.15261 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.409164978 -221.41196429 -221.41196429 Force two-norm initial, final = 0.789479 2.30722e-05 Force max component initial, final = 0.733489 8.75308e-06 Final line search alpha, max atom move = 1 8.75308e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2742 | 4.2742 | 4.2742 | 0.0 | 82.95 Neigh | 0.38889 | 0.38889 | 0.38889 | 0.0 | 7.55 Comm | 0.10404 | 0.10404 | 0.10404 | 0.0 | 2.02 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.02 Other | | 0.3844 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 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 : 1793716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793716 -221.50092 -221.50092 -77.094603 131.90646 26.647254 -389.83752 -221.50092 0 1793800 -221.50481 -221.50481 4.5481644 7.7915403 -13.015574 18.868527 -221.50481 0 1793900 -221.50486 -221.50486 0.87816431 -2.7601889 2.7361133 2.6585685 -221.50486 0 1794000 -221.50486 -221.50486 0.037906128 -0.97478164 0.88312086 0.20537916 -221.50486 0 1794100 -221.50486 -221.50486 0.13796402 -0.46437901 0.23770118 0.6405699 -221.50486 0 1794200 -221.50486 -221.50486 -0.063899215 -0.03012644 -0.20277816 0.041206958 -221.50486 0 1794300 -221.50486 -221.50486 -4.7582824e-05 -0.00015944807 0.00020815977 -0.00019146017 -221.50486 0 1794338 -221.50486 -221.50486 -1.0820952e-05 -0.00015408969 0.00050173298 -0.00038010614 -221.50486 0 Loop time of 6.68114 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.500918772 -221.50486459 -221.50486459 Force two-norm initial, final = 0.931721 1.81214e-06 Force max component initial, final = 0.862351 1.10963e-06 Final line search alpha, max atom move = 1 1.10963e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4803 | 5.4803 | 5.4803 | 0.0 | 82.03 Neigh | 0.46684 | 0.46684 | 0.46684 | 0.0 | 6.99 Comm | 0.18078 | 0.18078 | 0.18078 | 0.0 | 2.71 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.02 Other | | 0.5517 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1794338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794338 -221.60645 -221.60645 -110.40376 97.229492 22.291112 -450.7319 -221.60645 0 1794400 -221.61165 -221.61165 26.091863 39.104964 -13.155111 52.325736 -221.61165 0 1794500 -221.61184 -221.61184 -4.5629135 -3.8360786 -2.97753 -6.8751319 -221.61184 0 1794600 -221.61185 -221.61185 0.275666 0.67105477 -0.038551951 0.19449519 -221.61185 0 1794700 -221.61185 -221.61185 0.41895759 0.78996313 -0.3776081 0.84451773 -221.61185 0 1794800 -221.61185 -221.61185 0.0077498895 0.012215066 0.0085418613 0.0024927414 -221.61185 0 1794900 -221.61185 -221.61185 0.0008091416 0.00074753396 0.00035312656 0.0013267643 -221.61185 0 1795000 -221.61185 -221.61185 7.400817e-05 5.2972536e-05 0.00020535012 -3.6298143e-05 -221.61185 0 1795012 -221.61185 -221.61185 1.4559274e-05 3.6153836e-05 -2.0828742e-05 2.8352727e-05 -221.61185 0 Loop time of 7.02198 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.606453297 -221.611848034 -221.611848034 Force two-norm initial, final = 1.04459 1.22625e-07 Force max component initial, final = 0.99677 7.99102e-08 Final line search alpha, max atom move = 1 7.99102e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0969 | 6.0969 | 6.0969 | 0.0 | 86.83 Neigh | 0.43332 | 0.43332 | 0.43332 | 0.0 | 6.17 Comm | 0.1527 | 0.1527 | 0.1527 | 0.0 | 2.17 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.02171 | 0.02171 | 0.02171 | 0.0 | 0.31 Other | | 0.3171 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1795012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795012 -221.72381 -221.72381 -120.15522 99.096034 31.524947 -491.08665 -221.72381 0 1795100 -221.7303 -221.7303 -7.5481398 -8.6956498 -2.3791561 -11.569613 -221.7303 0 1795200 -221.73039 -221.73039 -0.34531991 0.59409485 -0.43261273 -1.1974418 -221.73039 0 1795300 -221.73039 -221.73039 0.083413115 0.22231211 0.065653153 -0.037725914 -221.73039 0 1795400 -221.73039 -221.73039 0.0011399601 -0.00097852094 0.0038454132 0.00055298797 -221.73039 0 1795458 -221.73039 -221.73039 0.00031257008 0.00018594915 -0.001210273 0.0019620341 -221.73039 0 Loop time of 4.78575 on 1 procs for 446 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.723812862 -221.730393651 -221.730393651 Force two-norm initial, final = 1.13619 6.67179e-06 Force max component initial, final = 1.08561 4.33781e-06 Final line search alpha, max atom move = 1 4.33781e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9597 | 3.9597 | 3.9597 | 0.0 | 82.74 Neigh | 0.4119 | 0.4119 | 0.4119 | 0.0 | 8.61 Comm | 0.16019 | 0.16019 | 0.16019 | 0.0 | 3.35 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.02 Other | | 0.253 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1795458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795458 -221.8498 -221.8498 -126.4069 93.662992 43.362298 -516.24599 -221.8498 0 1795500 -221.85685 -221.85685 -14.629023 -19.567834 -15.459871 -8.8593626 -221.85685 0 1795600 -221.85728 -221.85728 0.52240766 0.5254521 -0.35252884 1.3942997 -221.85728 0 1795700 -221.85728 -221.85728 -0.20207566 0.55257804 -1.9158177 0.75701268 -221.85728 0 1795800 -221.85728 -221.85728 0.055705442 0.061319495 0.16020472 -0.054407892 -221.85728 0 1795900 -221.85728 -221.85728 -0.015744582 -0.072305905 0.067808482 -0.042736324 -221.85728 0 1796000 -221.85728 -221.85728 -0.0058653284 -0.0086318848 -0.028973958 0.020009858 -221.85728 0 1796100 -221.85728 -221.85728 0.0015052271 0.0099024335 -6.8057608e-05 -0.0053186946 -221.85728 0 1796184 -221.85728 -221.85728 0.0001901445 0.0010425213 0.0017130887 -0.0021851765 -221.85728 0 Loop time of 7.66764 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.849798452 -221.857283591 -221.857283591 Force two-norm initial, final = 1.19203 1.88337e-05 Force max component initial, final = 1.14077 4.82938e-06 Final line search alpha, max atom move = 1 4.82938e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4404 | 6.4404 | 6.4404 | 0.0 | 84.00 Neigh | 0.4083 | 0.4083 | 0.4083 | 0.0 | 5.32 Comm | 0.18776 | 0.18776 | 0.18776 | 0.0 | 2.45 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0014923 | 0.0014923 | 0.0014923 | 0.0 | 0.02 Other | | 0.6294 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 118 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796184 -221.97999 -221.97999 -128.04828 79.587795 58.282807 -522.01545 -221.97999 0 1796200 -221.98637 -221.98637 -56.639766 -24.94503 -64.416498 -80.557771 -221.98637 0 1796300 -221.98777 -221.98777 -2.9335373 0.22771517 -13.56142 4.533093 -221.98777 0 1796400 -221.98786 -221.98786 0.8967101 3.2352368 -0.52450368 -0.02060282 -221.98786 0 1796500 -221.98787 -221.98787 -0.35200398 -0.86340842 -0.84491354 0.65231002 -221.98787 0 1796600 -221.98788 -221.98788 -0.095934562 -0.025081604 0.056023897 -0.31874598 -221.98788 0 1796700 -221.98788 -221.98788 0.078139643 0.11404337 0.20165161 -0.081276048 -221.98788 0 1796800 -221.98788 -221.98788 -0.054559268 -0.018638558 -0.28122654 0.1361873 -221.98788 0 1796900 -221.98788 -221.98788 0.41366841 0.30399191 0.43266635 0.50434698 -221.98788 0 1797000 -221.98788 -221.98788 0.033916406 0.019048764 0.061275818 0.021424637 -221.98788 0 1797100 -221.98788 -221.98788 -0.0095822998 -0.0035414339 -0.010146776 -0.015058689 -221.98788 0 1797200 -221.98788 -221.98788 0.0017622721 0.0057122149 0.00063241459 -0.0010578131 -221.98788 0 1797284 -221.98788 -221.98788 -4.0725559e-05 1.4667449e-05 5.6646464e-05 -0.00019349059 -221.98788 0 Loop time of 11.4818 on 1 procs for 1100 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.979990742 -221.987876042 -221.987876042 Force two-norm initial, final = 1.20337 2.9993e-06 Force max component initial, final = 1.15305 6.52728e-07 Final line search alpha, max atom move = 1 6.52728e-07 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8615 | 9.8615 | 9.8615 | 0.0 | 85.89 Neigh | 0.65897 | 0.65897 | 0.65897 | 0.0 | 5.74 Comm | 0.30166 | 0.30166 | 0.30166 | 0.0 | 2.63 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0020773 | 0.0020773 | 0.0020773 | 0.0 | 0.02 Other | | 0.6573 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1797284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797284 -222.10838 -222.10838 -123.89277 55.936592 76.553484 -504.16839 -222.10838 0 1797300 -222.1141 -222.1141 -11.245776 16.210491 17.066508 -67.014327 -222.1141 0 1797400 -222.11578 -222.11578 7.4947169 12.063071 20.062361 -9.6412814 -222.11578 0 1797500 -222.11596 -222.11596 2.875596 3.7484757 1.3673958 3.5109165 -222.11596 0 1797600 -222.11596 -222.11596 0.072196358 -0.12307731 0.12653123 0.21313516 -222.11596 0 1797700 -222.11596 -222.11596 0.10292704 0.19200004 0.13533805 -0.018556952 -222.11596 0 1797800 -222.11596 -222.11596 0.0043097564 -0.0076659253 0.019930076 0.00066511828 -222.11596 0 1797900 -222.11596 -222.11596 0.0047060207 0.0061173974 0.0012158956 0.0067847691 -222.11596 0 1798000 -222.11596 -222.11596 0.0016735072 0.0016400135 0.0016684705 0.0017120376 -222.11596 0 1798100 -222.11596 -222.11596 -9.5985552e-08 -3.2929917e-08 -3.209763e-08 -2.2292911e-07 -222.11596 0 1798122 -222.11596 -222.11596 -1.6039585e-08 -3.2771381e-07 2.537568e-08 2.5421937e-07 -222.11596 0 Loop time of 9.032 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.108379904 -222.115961287 -222.115961287 Force two-norm initial, final = 1.16249 9.21282e-10 Force max component initial, final = 1.11319 7.23184e-10 Final line search alpha, max atom move = 1 7.23184e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4319 | 7.4319 | 7.4319 | 0.0 | 82.28 Neigh | 0.70255 | 0.70255 | 0.70255 | 0.0 | 7.78 Comm | 0.15525 | 0.15525 | 0.15525 | 0.0 | 1.72 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.02206 | 0.02206 | 0.02206 | 0.0 | 0.24 Other | | 0.7199 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 214 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 : 1798122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798122 -222.22748 -222.22748 -112.92893 22.733516 98.001172 -459.52148 -222.22748 0 1798200 -222.23386 -222.23386 -15.176894 -33.165347 -11.403983 -0.96135289 -222.23386 0 1798300 -222.23412 -222.23412 1.3926071 1.5669285 1.8364172 0.77447561 -222.23412 0 1798400 -222.23413 -222.23413 0.43507221 0.47414495 0.09672261 0.73434906 -222.23413 0 1798500 -222.23413 -222.23413 -1.4174613 -1.0056213 -2.1003849 -1.1463777 -222.23413 0 1798600 -222.23413 -222.23413 0.14757213 0.090319741 0.25071753 0.10167912 -222.23413 0 1798700 -222.23413 -222.23413 -0.00089140554 0.0012701725 -0.0007679643 -0.0031764249 -222.23413 0 1798800 -222.23413 -222.23413 -0.00020647464 -0.0001756236 -0.00052157069 7.7770364e-05 -222.23413 0 1798900 -222.23413 -222.23413 -3.7224762e-06 -4.4010719e-06 -4.4546163e-06 -2.3117403e-06 -222.23413 0 1799000 -222.23413 -222.23413 -5.1406461e-08 -1.3135943e-08 -1.0174332e-07 -3.9340121e-08 -222.23413 0 1799091 -222.23413 -222.23413 -2.2016111e-09 -2.7472768e-09 -1.6844951e-09 -2.1730613e-09 -222.23413 0 Loop time of 10.0274 on 1 procs for 969 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.227480097 -222.234132455 -222.234132455 Force two-norm initial, final = 1.06615 1.01834e-11 Force max component initial, final = 1.01423 6.06084e-12 Final line search alpha, max atom move = 1 6.06084e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4043 | 8.4043 | 8.4043 | 0.0 | 83.81 Neigh | 0.61963 | 0.61963 | 0.61963 | 0.0 | 6.18 Comm | 0.22158 | 0.22158 | 0.22158 | 0.0 | 2.21 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0019367 | 0.0019367 | 0.0019367 | 0.0 | 0.02 Other | | 0.7797 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 137 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 : 1799091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799091 -222.33151 -222.33151 -111.43755 -39.553174 118.67567 -413.43513 -222.33151 0 1799100 -222.33504 -222.33504 -136.2182 -260.16855 -223.91498 75.428928 -222.33504 0 1799200 -222.33672 -222.33672 -18.922478 -9.5876132 -21.229616 -25.950204 -222.33672 0 1799300 -222.33677 -222.33677 0.17337429 -0.070726084 1.2668249 -0.67597591 -222.33677 0 1799400 -222.33677 -222.33677 -0.25558802 -0.26160909 -0.30581783 -0.19933715 -222.33677 0 1799500 -222.33677 -222.33677 0.015492144 0.010984595 0.024011379 0.011480459 -222.33677 0 1799600 -222.33677 -222.33677 0.00020712416 0.00042464305 0.00014490182 5.1827596e-05 -222.33677 0 1799700 -222.33677 -222.33677 4.7991622e-07 6.1495433e-08 1.2832354e-06 9.5017798e-08 -222.33677 0 1799765 -222.33677 -222.33677 -7.8839013e-07 -6.3335642e-07 -8.326009e-07 -8.9921307e-07 -222.33677 0 Loop time of 7.11856 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.331513719 -222.336768453 -222.336768453 Force two-norm initial, final = 0.976278 3.05004e-09 Force max component initial, final = 0.91219 1.98435e-09 Final line search alpha, max atom move = 1 1.98435e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1645 | 6.1645 | 6.1645 | 0.0 | 86.60 Neigh | 0.4782 | 0.4782 | 0.4782 | 0.0 | 6.72 Comm | 0.10414 | 0.10414 | 0.10414 | 0.0 | 1.46 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 0.02 Other | | 0.3702 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 Neighbor list builds = 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 : 1799765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799765 -222.41575 -222.41575 -106.9469 -130.46404 140.4815 -330.85816 -222.41575 0 1799800 -222.41885 -222.41885 25.429241 -1.599827 52.13092 25.756631 -222.41885 0 1799900 -222.41907 -222.41907 -1.8382617 -4.6172618 0.59430287 -1.4918263 -222.41907 0 1800000 -222.41907 -222.41907 -0.022929395 -0.079230459 0.22726747 -0.21682519 -222.41907 0 1800100 -222.41907 -222.41907 -0.096544436 -0.36485952 -0.19476709 0.2699933 -222.41907 0 1800200 -222.41907 -222.41907 0.046918709 0.058393578 0.033842766 0.048519782 -222.41907 0 1800300 -222.41907 -222.41907 -0.0011782756 -0.001091383 -0.00088934641 -0.0015540973 -222.41907 0 1800400 -222.41907 -222.41907 -3.6201311e-07 -5.0105796e-07 -7.873155e-07 2.0233413e-07 -222.41907 0 1800411 -222.41907 -222.41907 -1.412453e-05 -1.8215042e-05 -1.6275395e-05 -7.8831536e-06 -222.41907 0 Loop time of 6.70781 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 = -222.415754408 -222.419072993 -222.419072993 Force two-norm initial, final = 0.860243 5.69233e-08 Force max component initial, final = 0.729755 4.01706e-08 Final line search alpha, max atom move = 1 4.01706e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8848 | 5.8848 | 5.8848 | 0.0 | 87.73 Neigh | 0.25929 | 0.25929 | 0.25929 | 0.0 | 3.87 Comm | 0.10209 | 0.10209 | 0.10209 | 0.0 | 1.52 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.00 Modify | 0.021602 | 0.021602 | 0.021602 | 0.0 | 0.32 Other | | 0.4398 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1800411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800411 -222.47136 -222.47136 -52.470376 -127.56068 167.11376 -196.9642 -222.47136 0 1800500 -222.47266 -222.47266 -8.2489959 -9.5510763 -6.7061125 -8.4897991 -222.47266 0 1800600 -222.47268 -222.47268 -1.7510383 -3.4174978 -1.9405339 0.10491662 -222.47268 0 1800700 -222.47268 -222.47268 -0.1104026 0.26420466 -0.70792009 0.11250763 -222.47268 0 1800800 -222.47268 -222.47268 -0.22782131 -0.38364175 -0.21449854 -0.085323649 -222.47268 0 1800900 -222.47268 -222.47268 0.0016496791 -0.0024803676 0.0018584766 0.0055709283 -222.47268 0 1801000 -222.47268 -222.47268 4.9419625e-05 -0.0001689346 0.00018510697 0.0001320865 -222.47268 0 1801034 -222.47268 -222.47268 5.6513372e-06 -4.3331784e-06 3.692334e-05 -1.563615e-05 -222.47268 0 Loop time of 6.61784 on 1 procs for 623 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.471358226 -222.47268367 -222.47268367 Force two-norm initial, final = 0.644243 1.17357e-07 Force max component initial, final = 0.434316 8.13828e-08 Final line search alpha, max atom move = 1 8.13828e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5814 | 5.5814 | 5.5814 | 0.0 | 84.34 Neigh | 0.38464 | 0.38464 | 0.38464 | 0.0 | 5.81 Comm | 0.22476 | 0.22476 | 0.22476 | 0.0 | 3.40 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.02 Other | | 0.4257 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1801034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801034 -222.4954 -222.4954 -22.738811 -166.15038 182.54999 -84.61605 -222.4954 0 1801100 -222.49576 -222.49576 -2.3682318 -1.7208076 -3.6502391 -1.7336486 -222.49576 0 1801200 -222.49577 -222.49577 0.60131643 1.2869372 0.10759497 0.40941714 -222.49577 0 1801300 -222.49577 -222.49577 0.0032806103 0.016343588 0.069776288 -0.076278045 -222.49577 0 1801400 -222.49577 -222.49577 6.112571e-06 0.00011259429 -5.54038e-05 -3.8852775e-05 -222.49577 0 1801500 -222.49577 -222.49577 -7.1124983e-07 -3.1262914e-06 1.9681604e-06 -9.7561851e-07 -222.49577 0 1801600 -222.49577 -222.49577 9.2848054e-08 -1.4922832e-06 1.4704175e-06 3.0040991e-07 -222.49577 0 1801700 -222.49577 -222.49577 1.1927464e-08 -5.0652673e-08 7.2032523e-08 1.440254e-08 -222.49577 0 1801755 -222.49577 -222.49577 -4.3078051e-09 7.2199638e-09 -8.1131136e-09 -1.2030265e-08 -222.49577 0 Loop time of 7.25529 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.49539773 -222.495771486 -222.495771486 Force two-norm initial, final = 0.577372 4.12742e-11 Force max component initial, final = 0.40248 2.65252e-11 Final line search alpha, max atom move = 1 2.65252e-11 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5934 | 6.5934 | 6.5934 | 0.0 | 90.88 Neigh | 0.13873 | 0.13873 | 0.13873 | 0.0 | 1.91 Comm | 0.10583 | 0.10583 | 0.10583 | 0.0 | 1.46 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.02 Other | | 0.4157 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801755 -222.49143 -222.49143 4.3767158 -192.25598 189.31542 16.070712 -222.49143 0 1801800 -222.4916 -222.4916 0.24238431 0.38395343 -0.12617263 0.46937212 -222.4916 0 1801900 -222.4916 -222.4916 -0.29873738 0.036055215 -0.58819614 -0.3440712 -222.4916 0 1802000 -222.4916 -222.4916 -0.3566159 -0.67319634 -0.13869621 -0.25795515 -222.4916 0 1802100 -222.4916 -222.4916 -0.11695171 0.12042375 -0.30608446 -0.16519441 -222.4916 0 1802200 -222.4916 -222.4916 0.022906792 0.17264881 -0.095563283 -0.0083651456 -222.4916 0 1802300 -222.4916 -222.4916 0.00033085032 0.00093030054 0.00062804039 -0.00056578996 -222.4916 0 1802400 -222.4916 -222.4916 6.1573134e-07 -4.4880623e-06 -2.6530893e-07 6.6005652e-06 -222.4916 0 1802500 -222.4916 -222.4916 -1.6063113e-06 2.090584e-06 -7.4510875e-06 5.4156942e-07 -222.4916 0 1802600 -222.4916 -222.4916 -5.6112435e-08 -4.0089264e-08 -8.8773334e-08 -3.9474707e-08 -222.4916 0 1802621 -222.4916 -222.4916 6.2519262e-10 -1.4621735e-09 -1.2801091e-09 4.6178605e-09 -222.4916 0 Loop time of 8.60375 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.491429386 -222.491602686 -222.491602686 Force two-norm initial, final = 0.596142 1.1634e-11 Force max component initial, final = 0.423857 1.01807e-11 Final line search alpha, max atom move = 1 1.01807e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7184 | 7.7184 | 7.7184 | 0.0 | 89.71 Neigh | 0.071257 | 0.071257 | 0.071257 | 0.0 | 0.83 Comm | 0.1348 | 0.1348 | 0.1348 | 0.0 | 1.57 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.022107 | 0.022107 | 0.022107 | 0.0 | 0.26 Other | | 0.657 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1802621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802621 -222.49621 -222.49621 -4.6062246 -0.20173341 3.515317 -17.132257 -222.49621 0 1802700 -222.49622 -222.49622 0.10920495 -0.019527948 0.19490472 0.15223809 -222.49622 0 1802800 -222.49622 -222.49622 0.00012852666 -0.030835793 0.019669513 0.01155186 -222.49622 0 1802900 -222.49622 -222.49622 -0.0090024128 -0.020379885 -0.0012643613 -0.0053629918 -222.49622 0 1802930 -222.49622 -222.49622 -0.0034815614 -0.0093356989 -0.0057059129 0.0045969276 -222.49622 0 Loop time of 3.06247 on 1 procs for 309 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.496211286 -222.496220488 -222.496220488 Force two-norm initial, final = 0.0396655 2.77509e-05 Force max component initial, final = 0.037771 2.05819e-05 Final line search alpha, max atom move = 1 2.05819e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7883 | 2.7883 | 2.7883 | 0.0 | 91.05 Neigh | 0.025382 | 0.025382 | 0.025382 | 0.0 | 0.83 Comm | 0.09322 | 0.09322 | 0.09322 | 0.0 | 3.04 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.02 Other | | 0.1548 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 8 Dangerous builds = 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 : 1802930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802930 -222.47146 -222.47146 25.013457 -203.83182 187.81259 91.059602 -222.47146 0 1803000 -222.47186 -222.47186 0.80359976 2.7988631 -0.42245287 0.034389062 -222.47186 0 1803100 -222.47187 -222.47187 -0.40076199 -0.23785685 -0.72419109 -0.24023805 -222.47187 0 1803200 -222.47187 -222.47187 -0.33537805 -0.26475445 -0.22285381 -0.51852588 -222.47187 0 1803300 -222.47187 -222.47187 0.073900945 -0.15780833 -0.0082598956 0.38777106 -222.47187 0 1803400 -222.47187 -222.47187 0.032514278 0.018067175 -0.02842205 0.10789771 -222.47187 0 1803500 -222.47187 -222.47187 0.0040797474 0.012603055 -0.0086209649 0.0082571517 -222.47187 0 1803600 -222.47187 -222.47187 0.0014920823 0.0021296201 0.0016968921 0.00064973477 -222.47187 0 1803700 -222.47187 -222.47187 -4.7967946e-06 -3.0889016e-05 3.0343502e-05 -1.384487e-05 -222.47187 0 1803800 -222.47187 -222.47187 -1.0341097e-09 -4.4209744e-09 1.1122921e-09 2.0635311e-10 -222.47187 0 1803809 -222.47187 -222.47187 1.3623573e-09 2.8814098e-09 1.6503545e-08 -1.5297883e-08 -222.47187 0 Loop time of 8.66764 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 = -222.471460568 -222.471868717 -222.471868717 Force two-norm initial, final = 0.645151 1.09239e-10 Force max component initial, final = 0.449377 3.63749e-11 Final line search alpha, max atom move = 1 3.63749e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9214 | 7.9214 | 7.9214 | 0.0 | 91.39 Neigh | 0.11902 | 0.11902 | 0.11902 | 0.0 | 1.37 Comm | 0.17614 | 0.17614 | 0.17614 | 0.0 | 2.03 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.022033 | 0.022033 | 0.022033 | 0.0 | 0.25 Other | | 0.4288 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1803809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803809 -222.43333 -222.43333 39.187978 -199.59902 175.60719 141.55576 -222.43333 0 1803900 -222.43405 -222.43405 -1.0173955 -1.0256016 -0.93129088 -1.0952942 -222.43405 0 1804000 -222.43406 -222.43406 0.34752627 0.32411411 0.22551243 0.49295228 -222.43406 0 1804100 -222.43406 -222.43406 -0.42441414 -0.50500681 -0.11417354 -0.65406206 -222.43406 0 1804200 -222.43406 -222.43406 0.0071056999 0.0042114816 0.0082793898 0.0088262282 -222.43406 0 1804300 -222.43406 -222.43406 4.018643e-05 0.00013799054 9.7742296e-06 -2.7205477e-05 -222.43406 0 1804393 -222.43406 -222.43406 -5.8099425e-05 -0.00010255689 8.891093e-05 -0.00016065232 -222.43406 0 Loop time of 5.8615 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.433330047 -222.434057012 -222.434057012 Force two-norm initial, final = 0.668458 4.865e-07 Force max component initial, final = 0.44007 3.54177e-07 Final line search alpha, max atom move = 1 3.54177e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1405 | 5.1405 | 5.1405 | 0.0 | 87.70 Neigh | 0.20317 | 0.20317 | 0.20317 | 0.0 | 3.47 Comm | 0.10141 | 0.10141 | 0.10141 | 0.0 | 1.73 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.00 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.02 Other | | 0.4151 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804393 -222.38945 -222.38945 45.772318 -182.21558 155.87407 163.65847 -222.38945 0 1804400 -222.39007 -222.39007 -0.068269026 8.390064 -1.8848084 -6.7100627 -222.39007 0 1804500 -222.39032 -222.39032 -1.6155805 -5.4623747 2.0719256 -1.4562924 -222.39032 0 1804600 -222.39033 -222.39033 -1.0431592 -1.3300553 -1.1268135 -0.6726087 -222.39033 0 1804700 -222.39033 -222.39033 -0.5876949 0.044985699 -1.0335114 -0.77455902 -222.39033 0 1804800 -222.39033 -222.39033 -0.08173651 0.033851161 -0.038315866 -0.24074483 -222.39033 0 1804900 -222.39033 -222.39033 0.029803486 0.029015421 0.0034802745 0.056914764 -222.39033 0 1805000 -222.39033 -222.39033 -0.0041266821 -0.00024468956 -0.0030347952 -0.0091005616 -222.39033 0 1805047 -222.39033 -222.39033 -0.0019001886 -0.0041495189 -0.004137556 0.002586509 -222.39033 0 Loop time of 6.78413 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 = -222.389449219 -222.390331446 -222.390331446 Force two-norm initial, final = 0.64614 1.46885e-05 Force max component initial, final = 0.401781 9.15338e-06 Final line search alpha, max atom move = 1 9.15338e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9696 | 5.9696 | 5.9696 | 0.0 | 87.99 Neigh | 0.22121 | 0.22121 | 0.22121 | 0.0 | 3.26 Comm | 0.14223 | 0.14223 | 0.14223 | 0.0 | 2.10 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.02 Other | | 0.4496 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1805047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805047 -222.34705 -222.34705 85.983402 -109.56045 161.62354 205.88712 -222.34705 0 1805100 -222.34813 -222.34813 -21.103335 -22.405684 -40.465988 -0.4383347 -222.34813 0 1805200 -222.34818 -222.34818 0.055618689 -0.11859106 0.1436171 0.14183003 -222.34818 0 1805300 -222.34818 -222.34818 0.47441748 0.43607791 0.11196396 0.87521059 -222.34818 0 1805400 -222.34818 -222.34818 0.028157706 -0.2725902 0.21674592 0.14031739 -222.34818 0 1805500 -222.34818 -222.34818 -0.0017911254 -0.059110686 0.077847113 -0.024109803 -222.34818 0 1805600 -222.34818 -222.34818 -0.010864717 -0.0067735072 -0.0075918314 -0.018228812 -222.34818 0 1805700 -222.34818 -222.34818 -0.00079316053 0.018371619 -0.021623464 0.00087236374 -222.34818 0 1805800 -222.34818 -222.34818 -2.7724995e-05 -0.00039952112 -0.00014390913 0.00046025526 -222.34818 0 1805900 -222.34818 -222.34818 -1.3808648e-05 -4.0600536e-05 -5.6639336e-05 5.5813928e-05 -222.34818 0 1806000 -222.34818 -222.34818 -2.1709251e-07 -2.3052331e-07 -3.4695341e-07 -7.3800813e-08 -222.34818 0 1806100 -222.34818 -222.34818 1.3270025e-08 1.3185936e-08 1.2773175e-08 1.3850964e-08 -222.34818 0 1806200 -222.34818 -222.34818 -1.0985386e-09 8.0621003e-10 -1.7048425e-09 -2.3969834e-09 -222.34818 0 1806238 -222.34818 -222.34818 -1.4107053e-09 -3.8742285e-09 -3.5579767e-10 -2.0895691e-12 -222.34818 0 Loop time of 11.9696 on 1 procs for 1191 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.347054223 -222.348178018 -222.348178018 Force two-norm initial, final = 0.632797 1.1034e-11 Force max component initial, final = 0.454025 8.54705e-12 Final line search alpha, max atom move = 1 8.54705e-12 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.634 | 10.634 | 10.634 | 0.0 | 88.85 Neigh | 0.27638 | 0.27638 | 0.27638 | 0.0 | 2.31 Comm | 0.30385 | 0.30385 | 0.30385 | 0.0 | 2.54 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0023882 | 0.0023882 | 0.0023882 | 0.0 | 0.02 Other | | 0.7522 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1806238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806238 -222.31356 -222.31356 63.091942 -96.066162 111.9147 173.42729 -222.31356 0 1806300 -222.31431 -222.31431 -2.128309 0.9179489 -17.940003 10.637128 -222.31431 0 1806400 -222.31433 -222.31433 0.73850832 1.4820459 0.675828 0.057651005 -222.31433 0 1806500 -222.31433 -222.31433 0.027881561 -0.14405218 0.19500575 0.032691113 -222.31433 0 1806600 -222.31433 -222.31433 0.00017695048 0.00014012185 0.020982932 -0.020592202 -222.31433 0 1806700 -222.31433 -222.31433 -2.6060142e-07 -9.4477751e-06 7.4281278e-06 1.237843e-06 -222.31433 0 1806743 -222.31433 -222.31433 5.3022706e-06 6.9283772e-06 3.7216432e-06 5.2567915e-06 -222.31433 0 Loop time of 5.24165 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 = -222.313560738 -222.314334993 -222.314334993 Force two-norm initial, final = 0.50822 2.10535e-08 Force max component initial, final = 0.382535 1.52869e-08 Final line search alpha, max atom move = 1 1.52869e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5938 | 4.5938 | 4.5938 | 0.0 | 87.64 Neigh | 0.19734 | 0.19734 | 0.19734 | 0.0 | 3.76 Comm | 0.11592 | 0.11592 | 0.11592 | 0.0 | 2.21 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.02 Other | | 0.3335 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1806743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806743 -222.29036 -222.29036 24.664711 -84.345846 65.5786 92.76138 -222.29036 0 1806800 -222.29064 -222.29064 0.26963282 -0.53374161 -1.3881759 2.7308159 -222.29064 0 1806900 -222.29064 -222.29064 -0.34481474 0.082276796 -1.5631064 0.44638538 -222.29064 0 1807000 -222.29064 -222.29064 -0.10675319 -0.24026634 -0.084982916 0.0049896897 -222.29064 0 1807100 -222.29064 -222.29064 0.01697819 0.0399082 0.056425708 -0.045399337 -222.29064 0 1807200 -222.29064 -222.29064 -0.00037841557 0.0011701776 0.0013466988 -0.0036521231 -222.29064 0 1807300 -222.29064 -222.29064 -3.4714782e-05 -2.3212979e-05 -4.1600713e-05 -3.9330655e-05 -222.29064 0 1807400 -222.29064 -222.29064 -3.1874531e-07 4.277902e-06 -7.1627568e-06 1.9286189e-06 -222.29064 0 1807500 -222.29064 -222.29064 3.9280532e-09 1.0464011e-08 1.4963366e-10 1.1705147e-09 -222.29064 0 1807600 -222.29064 -222.29064 -1.1929963e-09 -2.5476913e-09 -3.9210227e-09 2.889725e-09 -222.29064 0 1807700 -222.29064 -222.29064 1.2835687e-09 1.3038303e-09 2.4739111e-09 7.2964734e-11 -222.29064 0 1807746 -222.29064 -222.29064 -5.7079095e-10 -2.9880951e-10 -1.0710488e-09 -3.4251456e-10 -222.29064 0 Loop time of 9.89518 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 = -222.290362825 -222.290643342 -222.290643342 Force two-norm initial, final = 0.316331 3.43369e-12 Force max component initial, final = 0.204638 2.36276e-12 Final line search alpha, max atom move = 1 2.36276e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9039 | 8.9039 | 8.9039 | 0.0 | 89.98 Neigh | 0.090022 | 0.090022 | 0.090022 | 0.0 | 0.91 Comm | 0.27844 | 0.27844 | 0.27844 | 0.0 | 2.81 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.022278 | 0.022278 | 0.022278 | 0.0 | 0.23 Other | | 0.6002 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 32 Dangerous builds = 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 : 1807746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807746 -222.27789 -222.27789 -0.36547966 -48.961253 4.8177971 43.047017 -222.27789 0 1807800 -222.27796 -222.27796 1.3208466 0.86908945 1.0751948 2.0182556 -222.27796 0 1807900 -222.27796 -222.27796 0.32847353 0.27083471 -0.10757885 0.82216472 -222.27796 0 1808000 -222.27796 -222.27796 -0.14214925 -0.21780704 -0.49865509 0.29001437 -222.27796 0 1808100 -222.27797 -222.27797 -0.047667804 -0.041343652 -0.045770084 -0.055889677 -222.27797 0 1808200 -222.27797 -222.27797 -0.012924432 0.0022837564 -0.017425819 -0.023631234 -222.27797 0 1808300 -222.27797 -222.27797 -0.014063832 -0.018598984 -0.011377886 -0.012214625 -222.27797 0 1808400 -222.27797 -222.27797 -0.000372924 -0.00065348313 -5.2552949e-05 -0.00041273591 -222.27797 0 1808500 -222.27797 -222.27797 -5.7227409e-07 -7.6511545e-07 -6.6934976e-07 -2.8235706e-07 -222.27797 0 1808600 -222.27797 -222.27797 -2.4957511e-08 -2.2583531e-08 -2.1706181e-08 -3.058282e-08 -222.27797 0 1808621 -222.27797 -222.27797 1.5939194e-09 5.1464758e-09 1.0478888e-08 -1.0843606e-08 -222.27797 0 Loop time of 8.67336 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.277894659 -222.277965349 -222.277965349 Force two-norm initial, final = 0.146536 3.65891e-11 Force max component initial, final = 0.108019 2.3922e-11 Final line search alpha, max atom move = 1 2.3922e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6275 | 7.6275 | 7.6275 | 0.0 | 87.94 Neigh | 0.12067 | 0.12067 | 0.12067 | 0.0 | 1.39 Comm | 0.24915 | 0.24915 | 0.24915 | 0.0 | 2.87 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.018052 | 0.018052 | 0.018052 | 0.0 | 0.21 Other | | 0.6578 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 30 Dangerous builds = 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 : 1808621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808621 -222.27824 -222.27824 -0.06282625 -0.80817309 1.2985165 -0.67882217 -222.27824 0 1808700 -222.27824 -222.27824 0.048400665 0.11688871 -0.10947891 0.13779219 -222.27824 0 1808800 -222.27824 -222.27824 0.063466815 0.1539239 0.0066707688 0.029805775 -222.27824 0 1808900 -222.27824 -222.27824 0.043104359 0.013995887 0.096847902 0.018469289 -222.27824 0 1809000 -222.27824 -222.27824 0.00010278403 0.00015249567 -0.00055173084 0.00070758725 -222.27824 0 1809100 -222.27824 -222.27824 1.0008537e-07 1.4323728e-08 9.1008347e-08 1.9492403e-07 -222.27824 0 1809200 -222.27824 -222.27824 -9.7473319e-08 -1.7492894e-07 -7.3033495e-08 -4.4457519e-08 -222.27824 0 1809237 -222.27824 -222.27824 -2.511121e-08 -3.6361621e-08 -7.3885224e-09 -3.1583486e-08 -222.27824 0 Loop time of 6.10059 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.278236977 -222.278237355 -222.278237355 Force two-norm initial, final = 0.00418755 1.07969e-10 Force max component initial, final = 0.0028648 8.02216e-11 Final line search alpha, max atom move = 1 8.02216e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5383 | 5.5383 | 5.5383 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15713 | 0.15713 | 0.15713 | 0.0 | 2.58 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.021653 | 0.021653 | 0.021653 | 0.0 | 0.35 Other | | 0.3834 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809237 -222.29143 -222.29143 0.31509978 46.945463 -1.9760909 -44.024073 -222.29143 0 1809300 -222.2915 -222.2915 3.0521696 -0.65987245 5.7795077 4.0368735 -222.2915 0 1809400 -222.2915 -222.2915 0.1891966 0.12688527 0.50056168 -0.059857159 -222.2915 0 1809500 -222.2915 -222.2915 -0.04614845 0.23935991 -0.40706519 0.029259928 -222.2915 0 1809600 -222.2915 -222.2915 -0.046320863 0.66446511 -0.41518045 -0.38824724 -222.2915 0 1809700 -222.2915 -222.2915 -0.0023434276 -0.0020605287 0.01258032 -0.017550075 -222.2915 0 1809800 -222.2915 -222.2915 0.00029112059 -7.3884771e-05 0.00019338932 0.00075385723 -222.2915 0 1809856 -222.2915 -222.2915 -0.00043660541 -0.00038644443 -0.00058135187 -0.00034201994 -222.2915 0 Loop time of 6.12779 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.291426404 -222.291496633 -222.291496633 Force two-norm initial, final = 0.144289 1.84382e-06 Force max component initial, final = 0.103572 1.28259e-06 Final line search alpha, max atom move = 1 1.28259e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4785 | 5.4785 | 5.4785 | 0.0 | 89.40 Neigh | 0.0904 | 0.0904 | 0.0904 | 0.0 | 1.48 Comm | 0.16616 | 0.16616 | 0.16616 | 0.0 | 2.71 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 0.02 Other | | 0.3914 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 1809856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809856 -222.31557 -222.31557 -24.436892 81.197056 -61.85032 -92.657413 -222.31557 0 1809900 -222.31583 -222.31583 -1.7169379 -5.6810673 -2.8668902 3.3971436 -222.31583 0 1810000 -222.31585 -222.31585 0.11963657 0.082055531 0.13817717 0.138677 -222.31585 0 1810100 -222.31585 -222.31585 0.033694422 -0.11134983 0.2462231 -0.033790002 -222.31585 0 1810200 -222.31585 -222.31585 0.010135283 -0.0037793482 0.031295707 0.0028894913 -222.31585 0 1810300 -222.31585 -222.31585 -0.0006484583 -1.4392154e-05 -0.00031224675 -0.001618736 -222.31585 0 1810400 -222.31585 -222.31585 -1.2911853e-05 0.00017505885 0.00019592872 -0.00040972313 -222.31585 0 1810500 -222.31585 -222.31585 -8.152468e-08 -6.8253909e-08 8.9650846e-07 -1.0728286e-06 -222.31585 0 1810600 -222.31585 -222.31585 3.7965199e-09 -5.8888081e-09 -6.7988538e-08 8.5266906e-08 -222.31585 0 1810676 -222.31585 -222.31585 2.5487376e-09 5.362121e-09 8.1181245e-09 -5.8340326e-09 -222.31585 0 Loop time of 8.22931 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.315571042 -222.315848353 -222.315848353 Force two-norm initial, final = 0.30822 2.56796e-11 Force max component initial, final = 0.204421 1.79106e-11 Final line search alpha, max atom move = 1 1.79106e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1535 | 7.1535 | 7.1535 | 0.0 | 86.93 Neigh | 0.22851 | 0.22851 | 0.22851 | 0.0 | 2.78 Comm | 0.15447 | 0.15447 | 0.15447 | 0.0 | 1.88 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.021914 | 0.021914 | 0.021914 | 0.0 | 0.27 Other | | 0.6706 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 52 Dangerous builds = 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 : 1810676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810676 -222.34868 -222.34868 -5.6796602 126.04518 -56.501551 -86.582607 -222.34868 0 1810700 -222.34901 -222.34901 -1.4329869 5.3593686 -11.751683 2.0933537 -222.34901 0 1810800 -222.34907 -222.34907 -1.5947033 -1.4717244 -2.722754 -0.58963154 -222.34907 0 1810900 -222.34907 -222.34907 -0.14575073 0.28538826 -0.52309064 -0.19954981 -222.34907 0 1811000 -222.34907 -222.34907 -0.044048599 -0.012472221 -0.035922116 -0.083751461 -222.34907 0 1811100 -222.34907 -222.34907 -0.011125301 -0.0039266204 -0.0012549704 -0.028194311 -222.34907 0 1811200 -222.34907 -222.34907 0.0013270174 -0.0047500955 -0.0044281411 0.013159289 -222.34907 0 1811232 -222.34907 -222.34907 0.00082103006 0.0010682802 0.0014003793 -5.569337e-06 -222.34907 0 Loop time of 5.73281 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 = -222.348678112 -222.349068102 -222.349068102 Force two-norm initial, final = 0.365219 3.95593e-06 Force max component initial, final = 0.278064 3.08956e-06 Final line search alpha, max atom move = 1 3.08956e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0306 | 5.0306 | 5.0306 | 0.0 | 87.75 Neigh | 0.27245 | 0.27245 | 0.27245 | 0.0 | 4.75 Comm | 0.08478 | 0.08478 | 0.08478 | 0.0 | 1.48 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.02 Other | | 0.3437 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1811232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811232 -222.38857 -222.38857 -40.153987 118.59959 -119.70115 -119.3604 -222.38857 0 1811300 -222.38933 -222.38933 -6.214885 -3.8356173 -8.5309464 -6.2780914 -222.38933 0 1811400 -222.38935 -222.38935 -0.66361002 -0.16076712 0.30545134 -2.1355143 -222.38935 0 1811500 -222.38935 -222.38935 0.89882234 1.1467412 1.2817735 0.26795228 -222.38935 0 1811600 -222.38935 -222.38935 -0.29945817 -0.46316758 -0.13240268 -0.30280423 -222.38935 0 1811700 -222.38935 -222.38935 0.00080937664 0.0081822788 -0.041774127 0.036019978 -222.38935 0 1811800 -222.38935 -222.38935 0.00076462892 0.00050947324 0.00094000191 0.00084441161 -222.38935 0 1811868 -222.38935 -222.38935 0.00054574778 0.0014788847 -0.00022540173 0.0003837604 -222.38935 0 Loop time of 6.54124 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.388569455 -222.389352995 -222.389352995 Force two-norm initial, final = 0.462749 3.42347e-06 Force max component initial, final = 0.264064 3.26125e-06 Final line search alpha, max atom move = 1 3.26125e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7113 | 5.7113 | 5.7113 | 0.0 | 87.31 Neigh | 0.29411 | 0.29411 | 0.29411 | 0.0 | 4.50 Comm | 0.10029 | 0.10029 | 0.10029 | 0.0 | 1.53 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.0012527 | 0.0012527 | 0.0012527 | 0.0 | 0.02 Other | | 0.4341 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 72 Dangerous builds = 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 : 1811868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811868 -222.43066 -222.43066 -14.417608 182.7791 -112.35002 -113.68191 -222.43066 0 1811900 -222.43126 -222.43126 3.2526994 9.6233405 -8.6372207 8.7719785 -222.43126 0 1812000 -222.43131 -222.43131 -1.3021089 -1.8094637 0.071729131 -2.1685922 -222.43131 0 1812100 -222.43131 -222.43131 0.14562166 1.3432735 -0.060668086 -0.84574043 -222.43131 0 1812200 -222.43132 -222.43132 -0.71423718 -0.33394884 -1.8201559 0.011393225 -222.43132 0 1812300 -222.43132 -222.43132 -0.13295209 -0.010736724 -0.2161127 -0.17200683 -222.43132 0 1812400 -222.43132 -222.43132 -0.075108192 -0.11535844 -0.14686387 0.036897733 -222.43132 0 1812500 -222.43132 -222.43132 -0.084444897 -0.16443896 0.014859634 -0.10375537 -222.43132 0 1812597 -222.43132 -222.43132 0.014962651 0.010915062 0.014961407 0.019011484 -222.43132 0 Loop time of 7.47648 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 = -222.430663961 -222.431317784 -222.431317784 Force two-norm initial, final = 0.541225 6.38098e-05 Force max component initial, final = 0.403149 4.19374e-05 Final line search alpha, max atom move = 1 4.19374e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5996 | 6.5996 | 6.5996 | 0.0 | 88.27 Neigh | 0.35488 | 0.35488 | 0.35488 | 0.0 | 4.75 Comm | 0.17379 | 0.17379 | 0.17379 | 0.0 | 2.32 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0013719 | 0.0013719 | 0.0013719 | 0.0 | 0.02 Other | | 0.3466 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1812597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812597 -222.46741 -222.46741 -22.662898 211.61001 -165.27326 -114.32544 -222.46741 0 1812600 -222.46758 -222.46758 6.7567448 1.6011072 50.268655 -31.599528 -222.46758 0 1812700 -222.46804 -222.46804 -0.41922622 0.35939112 -0.58789675 -1.029173 -222.46804 0 1812800 -222.46804 -222.46804 -0.20842334 -0.3565913 0.43901726 -0.70769597 -222.46804 0 1812900 -222.46804 -222.46804 -1.1880529 -0.89665993 -1.6793754 -0.98812334 -222.46804 0 1813000 -222.46804 -222.46804 0.054298894 0.2134486 0.01730074 -0.067852657 -222.46804 0 1813100 -222.46804 -222.46804 0.0011832859 -0.0012988738 0.0078806552 -0.0030319236 -222.46804 0 1813151 -222.46804 -222.46804 -0.0016148928 0.0051251848 0.0020658068 -0.01203567 -222.46804 0 Loop time of 5.64583 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.467406118 -222.46803792 -222.46803792 Force two-norm initial, final = 0.647488 2.92865e-05 Force max component initial, final = 0.466723 2.65479e-05 Final line search alpha, max atom move = 1 2.65479e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9207 | 4.9207 | 4.9207 | 0.0 | 87.16 Neigh | 0.18719 | 0.18719 | 0.18719 | 0.0 | 3.32 Comm | 0.18183 | 0.18183 | 0.18183 | 0.0 | 3.22 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.02 Other | | 0.3549 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 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 : 1813151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813151 -222.49187 -222.49187 -10.225163 216.01531 -178.40465 -68.286152 -222.49187 0 1813200 -222.49222 -222.49222 -1.1446798 -1.6439714 -4.0363125 2.2462445 -222.49222 0 1813300 -222.49222 -222.49222 0.068515114 0.0047356079 -0.21573688 0.41654661 -222.49222 0 1813400 -222.49222 -222.49222 0.26557186 -0.15296385 0.79864032 0.15103911 -222.49222 0 1813500 -222.49222 -222.49222 0.045885068 0.10865932 0.0014184075 0.02757748 -222.49222 0 1813600 -222.49222 -222.49222 -0.00022931433 0.00079582401 -0.00029571876 -0.0011880482 -222.49222 0 1813700 -222.49222 -222.49222 -3.3385372e-05 -4.9554208e-05 -0.00013365729 8.3055384e-05 -222.49222 0 1813706 -222.49222 -222.49222 -2.5890984e-06 -1.852431e-06 1.2302526e-06 -7.1451169e-06 -222.49222 0 Loop time of 5.52689 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 = -222.491874921 -222.492224083 -222.492224083 Force two-norm initial, final = 0.637605 3.03142e-08 Force max component initial, final = 0.476412 1.57592e-08 Final line search alpha, max atom move = 1 1.57592e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8786 | 4.8786 | 4.8786 | 0.0 | 88.27 Neigh | 0.074739 | 0.074739 | 0.074739 | 0.0 | 1.35 Comm | 0.21727 | 0.21727 | 0.21727 | 0.0 | 3.93 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.02 Other | | 0.355 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 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 : 1813706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813706 -222.49593 -222.49593 -3.7420141 186.45777 -184.0421 -13.64171 -222.49593 0 1813800 -222.49609 -222.49609 -0.26221872 1.5360318 -0.55027912 -1.7724088 -222.49609 0 1813900 -222.49609 -222.49609 0.082042588 0.010342031 0.15211085 0.083674883 -222.49609 0 1814000 -222.49609 -222.49609 -0.014694234 -0.017682723 -0.097602477 0.071202497 -222.49609 0 1814100 -222.49609 -222.49609 0.0031885951 0.025754449 -0.01511048 -0.0010781838 -222.49609 0 1814200 -222.49609 -222.49609 5.626031e-06 1.3775398e-05 7.234015e-07 2.3792935e-06 -222.49609 0 1814300 -222.49609 -222.49609 -1.0456535e-07 -1.9202929e-07 4.0495653e-08 -1.621624e-07 -222.49609 0 1814354 -222.49609 -222.49609 4.2799789e-08 3.2742983e-08 -2.4438745e-09 9.8100258e-08 -222.49609 0 Loop time of 6.38207 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.495930911 -222.496094881 -222.496094881 Force two-norm initial, final = 0.578781 3.16166e-10 Force max component initial, final = 0.411214 2.16352e-10 Final line search alpha, max atom move = 1 2.16352e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8061 | 5.8061 | 5.8061 | 0.0 | 90.97 Neigh | 0.03028 | 0.03028 | 0.03028 | 0.0 | 0.47 Comm | 0.065018 | 0.065018 | 0.065018 | 0.0 | 1.02 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.017486 | 0.017486 | 0.017486 | 0.0 | 0.27 Other | | 0.463 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 1814354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814354 -222.47283 -222.47283 9.4374145 143.34567 -181.51291 66.479483 -222.47283 0 1814400 -222.47312 -222.47312 -5.0122401 -3.7469288 -4.1831392 -7.1066521 -222.47312 0 1814500 -222.47313 -222.47313 0.16248771 0.035541794 0.72340268 -0.27148133 -222.47313 0 1814600 -222.47313 -222.47313 1.3471623 0.35738429 2.1209916 1.563111 -222.47313 0 1814700 -222.47313 -222.47313 -0.01632092 -0.13886096 -0.21156569 0.30146388 -222.47313 0 1814800 -222.47313 -222.47313 -0.10454754 -0.17683676 -0.079825192 -0.056980679 -222.47313 0 1814900 -222.47313 -222.47313 -0.00035018938 -0.00050815801 -0.00024565624 -0.0002967539 -222.47313 0 1815000 -222.47313 -222.47313 -3.691892e-05 -5.6922767e-06 -3.867192e-05 -6.6392565e-05 -222.47313 0 1815100 -222.47313 -222.47313 9.2410062e-09 1.1504083e-07 -2.0935832e-07 1.2204051e-07 -222.47313 0 1815173 -222.47313 -222.47313 -2.9584589e-09 9.1144334e-10 -1.423337e-09 -8.363483e-09 -222.47313 0 Loop time of 8.0509 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 = -222.472833721 -222.473129304 -222.473129304 Force two-norm initial, final = 0.532755 1.93209e-11 Force max component initial, final = 0.400305 1.84435e-11 Final line search alpha, max atom move = 1 1.84435e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3405 | 7.3405 | 7.3405 | 0.0 | 91.18 Neigh | 0.092259 | 0.092259 | 0.092259 | 0.0 | 1.15 Comm | 0.16946 | 0.16946 | 0.16946 | 0.0 | 2.10 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 0.02 Other | | 0.4468 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 1815173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815173 -222.41942 -222.41942 39.532909 107.37127 -170.76736 181.99481 -222.41942 0 1815200 -222.42055 -222.42055 -1.5274547 -1.9715871 -0.82329844 -1.7874786 -222.42055 0 1815300 -222.42068 -222.42068 -0.39026957 -0.7928037 0.01906403 -0.39706905 -222.42068 0 1815400 -222.42069 -222.42069 -0.37558309 0.44813193 0.16251292 -1.7373941 -222.42069 0 1815500 -222.42069 -222.42069 0.95166661 0.53946643 0.48847574 1.8270577 -222.42069 0 1815600 -222.42069 -222.42069 0.0014458405 -0.0071248423 0.0245534 -0.013091036 -222.42069 0 1815700 -222.42069 -222.42069 0.0026555461 0.0032445675 0.00054544267 0.0041766283 -222.42069 0 1815786 -222.42069 -222.42069 1.4290406e-05 3.7416916e-05 -0.00012995861 0.00013541292 -222.42069 0 Loop time of 6.29066 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.419424895 -222.420689754 -222.420689754 Force two-norm initial, final = 0.608974 4.27761e-07 Force max component initial, final = 0.401377 2.98611e-07 Final line search alpha, max atom move = 1 2.98611e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5451 | 5.5451 | 5.5451 | 0.0 | 88.15 Neigh | 0.27825 | 0.27825 | 0.27825 | 0.0 | 4.42 Comm | 0.12394 | 0.12394 | 0.12394 | 0.0 | 1.97 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.02 Other | | 0.342 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815786 -222.3375 -222.3375 61.749006 71.414315 -167.65004 281.48274 -222.3375 0 1815800 -222.33995 -222.33995 -24.112884 -30.443261 0.14525774 -42.040648 -222.33995 0 1815900 -222.34041 -222.34041 0.45132992 0.032514318 -2.5035821 3.8250575 -222.34041 0 1816000 -222.34042 -222.34042 0.80562394 0.37993809 1.875585 0.16134875 -222.34042 0 1816100 -222.34042 -222.34042 -0.37348918 -0.66232811 -0.83969853 0.38155911 -222.34042 0 1816200 -222.34042 -222.34042 0.055149343 -0.21221395 0.50247921 -0.12481723 -222.34042 0 1816300 -222.34042 -222.34042 -0.0029219883 -0.0031269409 -0.0039931583 -0.0016458656 -222.34042 0 1816400 -222.34042 -222.34042 0.00030255469 0.00048909672 0.00024971538 0.00016885195 -222.34042 0 1816402 -222.34042 -222.34042 -3.1640577e-05 -6.2134595e-05 -7.3389412e-05 4.0602276e-05 -222.34042 0 Loop time of 6.48102 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.337498944 -222.340424981 -222.340424981 Force two-norm initial, final = 0.758765 4.11928e-07 Force max component initial, final = 0.620868 1.61942e-07 Final line search alpha, max atom move = 1 1.61942e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4089 | 5.4089 | 5.4089 | 0.0 | 83.46 Neigh | 0.46919 | 0.46919 | 0.46919 | 0.0 | 7.24 Comm | 0.14643 | 0.14643 | 0.14643 | 0.0 | 2.26 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.017448 | 0.017448 | 0.017448 | 0.0 | 0.27 Other | | 0.4389 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816402 -222.23326 -222.23326 85.345313 32.400551 -163.24152 386.87691 -222.23326 0 1816500 -222.23804 -222.23804 -2.3679696 -1.385331 -22.195382 16.476804 -222.23804 0 1816600 -222.23806 -222.23806 -2.6771866 -2.295235 -4.3220021 -1.4143228 -222.23806 0 1816700 -222.23807 -222.23807 -1.0601747 -0.45821648 -1.2919711 -1.4303367 -222.23807 0 1816800 -222.23807 -222.23807 0.094216267 0.34263885 0.45737294 -0.51736299 -222.23807 0 1816900 -222.23807 -222.23807 0.0032313642 -0.0085363733 0.0091446734 0.0090857925 -222.23807 0 1817000 -222.23807 -222.23807 0.00031599615 0.00048292546 0.00026105041 0.00020401257 -222.23807 0 1817100 -222.23807 -222.23807 0.00012125817 0.00010334463 -5.9375204e-05 0.00031980509 -222.23807 0 1817200 -222.23807 -222.23807 6.9330521e-09 -2.198121e-09 3.9557806e-08 -1.6560528e-08 -222.23807 0 1817202 -222.23807 -222.23807 9.6070867e-11 -1.1675449e-10 1.5429985e-10 2.5066725e-10 -222.23807 0 Loop time of 8.46372 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.233255009 -222.238068544 -222.238068544 Force two-norm initial, final = 0.955638 6.51079e-12 Force max component initial, final = 0.853491 1.79694e-12 Final line search alpha, max atom move = 1 1.79694e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0751 | 7.0751 | 7.0751 | 0.0 | 83.59 Neigh | 0.45197 | 0.45197 | 0.45197 | 0.0 | 5.34 Comm | 0.25313 | 0.25313 | 0.25313 | 0.0 | 2.99 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.021941 | 0.021941 | 0.021941 | 0.0 | 0.26 Other | | 0.6613 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 163 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 : 1817202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817202 -222.11197 -222.11197 70.984693 -36.807301 -175.34372 425.1051 -222.11197 0 1817300 -222.11828 -222.11828 -3.0906104 2.1146261 -5.5258563 -5.860601 -222.11828 0 1817400 -222.11834 -222.11834 0.13346005 -0.90285585 1.6002171 -0.29698111 -222.11834 0 1817500 -222.11834 -222.11834 -0.1229166 0.092738979 0.089038083 -0.55052688 -222.11834 0 1817600 -222.11834 -222.11834 0.096544591 0.067010758 -0.058838352 0.28146137 -222.11834 0 1817700 -222.11834 -222.11834 -0.33049575 -0.40565949 -0.16152769 -0.42430006 -222.11834 0 1817800 -222.11834 -222.11834 -0.019901119 -0.00252728 -0.14250733 0.085331254 -222.11834 0 1817900 -222.11834 -222.11834 0.0012160383 0.00077196892 -0.0010518916 0.0039280377 -222.11834 0 1818000 -222.11834 -222.11834 6.2891831e-06 0.00024058958 1.4072286e-06 -0.00022312926 -222.11834 0 1818100 -222.11834 -222.11834 1.0230326e-08 8.6085467e-08 -7.3000212e-08 1.7605722e-08 -222.11834 0 1818200 -222.11834 -222.11834 -6.1277596e-08 -8.1300409e-09 -1.0849537e-07 -6.7207375e-08 -222.11834 0 1818222 -222.11834 -222.11834 -1.4585105e-08 -4.9303426e-08 4.9801049e-09 5.6800705e-10 -222.11834 0 Loop time of 10.3563 on 1 procs for 1020 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.111965287 -222.118339262 -222.118339262 Force two-norm initial, final = 1.05018 1.09761e-10 Force max component initial, final = 0.938088 1.08839e-10 Final line search alpha, max atom move = 1 1.08839e-10 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0598 | 9.0598 | 9.0598 | 0.0 | 87.48 Neigh | 0.32528 | 0.32528 | 0.32528 | 0.0 | 3.14 Comm | 0.16007 | 0.16007 | 0.16007 | 0.0 | 1.55 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.001955 | 0.001955 | 0.001955 | 0.0 | 0.02 Other | | 0.8089 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1818222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818222 -221.98097 -221.98097 111.33127 -66.949466 -119.72704 520.67031 -221.98097 0 1818300 -221.98885 -221.98885 3.0897197 4.2181705 -17.839271 22.890259 -221.98885 0 1818400 -221.98897 -221.98897 0.92926413 0.71879486 0.86052376 1.2084738 -221.98897 0 1818500 -221.98897 -221.98897 -0.44100191 -0.66901195 0.19142213 -0.84541591 -221.98897 0 1818600 -221.98897 -221.98897 -0.016511772 -0.072996536 -0.0275055 0.05096672 -221.98897 0 1818700 -221.98897 -221.98897 -0.026347931 -0.040993435 -0.029996395 -0.0080539633 -221.98897 0 1818800 -221.98897 -221.98897 0.00062330821 0.0018889711 0.00015408148 -0.000173128 -221.98897 0 1818900 -221.98897 -221.98897 7.1586939e-06 -0.00013382529 -9.4943534e-05 0.0002502449 -221.98897 0 1818969 -221.98897 -221.98897 3.6055895e-06 -1.6847981e-06 8.9839372e-06 3.5176293e-06 -221.98897 0 Loop time of 7.6705 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.980971636 -221.988972917 -221.988972917 Force two-norm initial, final = 1.22305 2.26058e-08 Force max component initial, final = 1.14927 1.98381e-08 Final line search alpha, max atom move = 1 1.98381e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.646 | 6.646 | 6.646 | 0.0 | 86.64 Neigh | 0.33974 | 0.33974 | 0.33974 | 0.0 | 4.43 Comm | 0.19215 | 0.19215 | 0.19215 | 0.0 | 2.51 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.02 Other | | 0.491 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818969 -221.84913 -221.84913 115.80916 -93.671185 -99.661283 540.75995 -221.84913 0 1819000 -221.8567 -221.8567 -17.343144 13.467143 -14.099692 -51.396884 -221.8567 0 1819100 -221.85733 -221.85733 -18.786459 -34.100197 2.6759741 -24.935153 -221.85733 0 1819200 -221.85736 -221.85736 -0.18949048 -0.46008264 0.0076064972 -0.11599528 -221.85736 0 1819300 -221.85737 -221.85737 0.025230428 0.021677604 0.025620793 0.028392888 -221.85737 0 1819400 -221.85737 -221.85737 0.00040623817 0.003548696 0.002944884 -0.0052748655 -221.85737 0 1819500 -221.85737 -221.85737 7.225975e-05 0.00089601683 -0.00024077059 -0.00043846699 -221.85737 0 1819507 -221.85737 -221.85737 -6.974906e-06 -2.1860555e-05 -5.0652194e-05 5.1588031e-05 -221.85737 0 Loop time of 5.84278 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.849129979 -221.857366325 -221.857366325 Force two-norm initial, final = 1.26652 3.41637e-07 Force max component initial, final = 1.19406 1.13892e-07 Final line search alpha, max atom move = 1 1.13892e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7705 | 4.7705 | 4.7705 | 0.0 | 81.65 Neigh | 0.54804 | 0.54804 | 0.54804 | 0.0 | 9.38 Comm | 0.15346 | 0.15346 | 0.15346 | 0.0 | 2.63 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.02 Other | | 0.3696 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 152 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 : 1819507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819507 -221.72192 -221.72192 113.32348 -109.27945 -82.880397 532.13031 -221.72192 0 1819600 -221.72937 -221.72937 2.6495244 -8.1487469 4.0037572 12.093563 -221.72937 0 1819700 -221.72966 -221.72966 -2.0175905 -0.82290668 0.019744642 -5.2496094 -221.72966 0 1819800 -221.72967 -221.72967 0.056413162 0.18645364 -0.25320069 0.23598654 -221.72967 0 1819900 -221.72968 -221.72968 0.032819201 -0.019591433 0.026868614 0.091180421 -221.72968 0 1820000 -221.72968 -221.72968 -0.002071509 -0.0037339942 0.0029279671 -0.0054084999 -221.72968 0 1820100 -221.72968 -221.72968 -0.0027968821 -0.0052210381 -0.0010899312 -0.002079677 -221.72968 0 1820200 -221.72968 -221.72968 -0.00010773508 -0.0010836053 0.0011154491 -0.00035504896 -221.72968 0 1820300 -221.72968 -221.72968 1.3338721e-08 4.4921907e-07 -1.4610834e-07 -2.6309456e-07 -221.72968 0 1820308 -221.72968 -221.72968 5.7490112e-08 -2.4577603e-07 3.1487154e-07 1.0337482e-07 -221.72968 0 Loop time of 8.48195 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 = -221.721924418 -221.729675194 -221.729675194 Force two-norm initial, final = 1.2473 1.04663e-09 Force max component initial, final = 1.17548 6.95804e-10 Final line search alpha, max atom move = 1 6.95804e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8409 | 6.8409 | 6.8409 | 0.0 | 80.65 Neigh | 0.69146 | 0.69146 | 0.69146 | 0.0 | 8.15 Comm | 0.38436 | 0.38436 | 0.38436 | 0.0 | 4.53 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.038138 | 0.038138 | 0.038138 | 0.0 | 0.45 Other | | 0.5268 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 180 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 : 1820308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820308 -221.60375 -221.60375 105.34218 -114.66349 -69.399292 500.08932 -221.60375 0 1820400 -221.61032 -221.61032 4.4772074 -1.2845404 17.766179 -3.0500165 -221.61032 0 1820500 -221.61049 -221.61049 -0.38460243 -1.2792321 0.42281439 -0.29738962 -221.61049 0 1820600 -221.61049 -221.61049 0.53675422 1.1771496 1.6780754 -1.2449624 -221.61049 0 1820700 -221.61049 -221.61049 -0.023667427 0.11320168 -0.079346162 -0.1048578 -221.61049 0 1820800 -221.61049 -221.61049 -0.1720274 -0.29633689 -0.077157718 -0.1425876 -221.61049 0 1820900 -221.6105 -221.6105 -0.016986678 -0.012251103 -0.014474028 -0.024234902 -221.6105 0 1821000 -221.6105 -221.6105 -0.0027771681 -0.0019845645 0.0083073604 -0.0146543 -221.6105 0 1821100 -221.6105 -221.6105 -3.2631884e-05 -1.6580321e-05 -0.00012304075 4.1725418e-05 -221.6105 0 1821138 -221.6105 -221.6105 -0.0001571337 -0.00020651799 -0.00011356898 -0.00015131414 -221.6105 0 Loop time of 8.74293 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.603752812 -221.610495025 -221.610495025 Force two-norm initial, final = 1.17488 6.24001e-07 Force max component initial, final = 1.10515 4.56648e-07 Final line search alpha, max atom move = 1 4.56648e-07 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1232 | 7.1232 | 7.1232 | 0.0 | 81.47 Neigh | 0.57587 | 0.57587 | 0.57587 | 0.0 | 6.59 Comm | 0.31147 | 0.31147 | 0.31147 | 0.0 | 3.56 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0016515 | 0.0016515 | 0.0016515 | 0.0 | 0.02 Other | | 0.7305 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 160 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 : 1821138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821138 -221.49757 -221.49757 93.331174 -111.48318 -58.860246 450.33694 -221.49757 0 1821200 -221.50281 -221.50281 -2.7504944 -3.8520415 -5.1683801 0.76893825 -221.50281 0 1821300 -221.503 -221.503 -0.22087361 0.49632351 0.91096981 -2.0699141 -221.503 0 1821400 -221.50301 -221.50301 -0.26854491 -0.086921796 -0.75752441 0.038811484 -221.50301 0 1821500 -221.50301 -221.50301 0.16484841 0.27989369 0.070287177 0.14436435 -221.50301 0 1821600 -221.50301 -221.50301 -0.0012279644 0.0057593576 -0.0066427648 -0.0028004859 -221.50301 0 1821700 -221.50301 -221.50301 2.1626991e-05 2.6461044e-05 1.5766205e-05 2.2653725e-05 -221.50301 0 1821800 -221.50301 -221.50301 -9.8736172e-07 -1.6894421e-06 -4.3279079e-07 -8.3985228e-07 -221.50301 0 1821900 -221.50301 -221.50301 -6.7569731e-10 5.959844e-11 5.1223154e-10 -2.5989219e-09 -221.50301 0 1821915 -221.50301 -221.50301 8.9135347e-09 7.8339913e-09 9.9550045e-09 8.9516084e-09 -221.50301 0 Loop time of 8.05471 on 1 procs for 777 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.497566157 -221.503006789 -221.503006789 Force two-norm initial, final = 1.06115 3.57332e-11 Force max component initial, final = 0.9956 2.20152e-11 Final line search alpha, max atom move = 1 2.20152e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6913 | 6.6913 | 6.6913 | 0.0 | 83.07 Neigh | 0.47221 | 0.47221 | 0.47221 | 0.0 | 5.86 Comm | 0.30732 | 0.30732 | 0.30732 | 0.0 | 3.82 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.001524 | 0.001524 | 0.001524 | 0.0 | 0.02 Other | | 0.5821 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1821915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821915 -221.40568 -221.40568 64.226239 -130.13182 -58.656329 381.46686 -221.40568 0 1822000 -221.40955 -221.40955 0.54481417 0.26408182 -1.8341497 3.2045104 -221.40955 0 1822100 -221.40961 -221.40961 1.6588387 1.5386288 1.0804822 2.3574051 -221.40961 0 1822200 -221.40961 -221.40961 -0.30745321 0.29248097 -0.6192065 -0.59563409 -221.40961 0 1822300 -221.40961 -221.40961 0.11250723 0.017636225 0.098058941 0.22182653 -221.40961 0 1822400 -221.40961 -221.40961 0.1433337 0.037097296 0.29091946 0.10198434 -221.40961 0 1822500 -221.40961 -221.40961 -0.080189975 -0.084747621 -0.065523661 -0.090298642 -221.40961 0 1822600 -221.40961 -221.40961 -0.021257469 -0.020645526 0.018046877 -0.061173759 -221.40961 0 1822700 -221.40961 -221.40961 -0.08442012 0.0072472795 -0.15903711 -0.10147053 -221.40961 0 1822800 -221.40961 -221.40961 -0.0059854261 -0.011324501 -0.0019276282 -0.0047041495 -221.40961 0 1822900 -221.40961 -221.40961 -0.0025629771 -0.0032590212 -0.0023690206 -0.0020608896 -221.40961 0 1823000 -221.40961 -221.40961 -9.7804738e-05 -0.00019291939 1.9094002e-05 -0.00011958883 -221.40961 0 1823100 -221.40961 -221.40961 8.1048632e-09 -4.7314118e-11 1.7338207e-09 2.2628083e-08 -221.40961 0 1823200 -221.40961 -221.40961 -6.1260996e-09 6.2332576e-09 -7.0729769e-09 -1.7538579e-08 -221.40961 0 1823242 -221.40961 -221.40961 -4.5839221e-09 -1.7808772e-09 -1.3527506e-08 1.5566166e-09 -221.40961 0 Loop time of 13.275 on 1 procs for 1327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.405683557 -221.409609684 -221.409609684 Force two-norm initial, final = 0.923314 3.18372e-11 Force max component initial, final = 0.843659 2.99248e-11 Final line search alpha, max atom move = 1 2.99248e-11 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.758 | 11.758 | 11.758 | 0.0 | 88.57 Neigh | 0.40019 | 0.40019 | 0.40019 | 0.0 | 3.01 Comm | 0.2685 | 0.2685 | 0.2685 | 0.0 | 2.02 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0025775 | 0.0025775 | 0.0025775 | 0.0 | 0.02 Other | | 0.8454 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1823242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823242 -221.33019 -221.33019 45.574741 -119.13008 -53.995282 309.84959 -221.33019 0 1823300 -221.33265 -221.33265 -3.7749519 -6.2937525 2.420474 -7.4515772 -221.33265 0 1823400 -221.33275 -221.33275 1.3651318 0.30899998 2.1146174 1.6717782 -221.33275 0 1823500 -221.33275 -221.33275 -0.37728553 -1.35446 -0.10797448 0.33057788 -221.33275 0 1823600 -221.33275 -221.33275 -0.18275934 -0.59826572 0.36049447 -0.31050677 -221.33275 0 1823700 -221.33275 -221.33275 0.19978537 0.12022039 0.096458084 0.38267763 -221.33275 0 1823800 -221.33275 -221.33275 0.079534473 -0.012911084 0.011558178 0.23995633 -221.33275 0 1823900 -221.33275 -221.33275 0.19618452 0.080026086 0.050761834 0.45776563 -221.33275 0 1824000 -221.33275 -221.33275 -0.051743341 -0.057099407 -0.012615771 -0.085514843 -221.33275 0 1824100 -221.33275 -221.33275 0.015128978 0.014644902 0.014504291 0.016237741 -221.33275 0 1824200 -221.33275 -221.33275 2.0819169e-06 1.8618568e-05 -4.0972267e-05 2.8599449e-05 -221.33275 0 1824300 -221.33275 -221.33275 -1.1105171e-08 1.4564532e-07 -2.5964963e-08 -1.5299587e-07 -221.33275 0 1824320 -221.33275 -221.33275 -6.0066157e-09 -2.0207602e-08 1.2912418e-08 -1.0724662e-08 -221.33275 0 Loop time of 10.993 on 1 procs for 1078 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.330186202 -221.332748484 -221.332748484 Force two-norm initial, final = 0.762305 6.83423e-11 Force max component initial, final = 0.685477 4.47207e-11 Final line search alpha, max atom move = 1 4.47207e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6874 | 9.6874 | 9.6874 | 0.0 | 88.12 Neigh | 0.30696 | 0.30696 | 0.30696 | 0.0 | 2.79 Comm | 0.25612 | 0.25612 | 0.25612 | 0.0 | 2.33 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.022487 | 0.022487 | 0.022487 | 0.0 | 0.20 Other | | 0.7197 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 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 : 1824320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824320 -221.27045 -221.27045 54.929877 -73.181859 -25.597191 263.56868 -221.27045 0 1824400 -221.27215 -221.27215 -0.42958917 -0.8423624 -0.51246411 0.066059006 -221.27215 0 1824500 -221.27217 -221.27217 -0.21779377 -0.24887896 -0.33203936 -0.072462985 -221.27217 0 1824600 -221.27217 -221.27217 -0.10426268 -0.0013769267 0.081826127 -0.39323725 -221.27217 0 1824700 -221.27217 -221.27217 -0.12845846 -0.19969465 -0.090589391 -0.095091348 -221.27217 0 1824800 -221.27217 -221.27217 0.033128822 0.020217905 0.02018925 0.05897931 -221.27217 0 1824900 -221.27217 -221.27217 -0.11526509 -0.047410711 -0.14357537 -0.1548092 -221.27217 0 1825000 -221.27217 -221.27217 0.031102063 -0.042237141 0.036636658 0.098906673 -221.27217 0 1825100 -221.27217 -221.27217 -0.00019059101 0.017321966 -0.012269988 -0.0056237515 -221.27217 0 1825148 -221.27217 -221.27217 -0.00035910625 -0.00028869141 -0.0003974477 -0.00039117964 -221.27217 0 Loop time of 8.42211 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.270447964 -221.272172739 -221.272172739 Force two-norm initial, final = 0.622564 2.11721e-06 Force max component initial, final = 0.583216 8.79609e-07 Final line search alpha, max atom move = 1 8.79609e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2817 | 7.2817 | 7.2817 | 0.0 | 86.46 Neigh | 0.22267 | 0.22267 | 0.22267 | 0.0 | 2.64 Comm | 0.17252 | 0.17252 | 0.17252 | 0.0 | 2.05 Output | 0.016495 | 0.016495 | 0.016495 | 0.0 | 0.20 Modify | 0.0015986 | 0.0015986 | 0.0015986 | 0.0 | 0.02 Other | | 0.7271 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 75 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 : 1825148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825148 -221.22694 -221.22694 50.313072 -52.048643 -5.1877555 208.17561 -221.22694 0 1825200 -221.2279 -221.2279 -3.0442147 -6.5931026 -0.68572028 -1.8538211 -221.2279 0 1825300 -221.22794 -221.22794 -1.5274179 -2.4736133 -0.39803737 -1.7106031 -221.22794 0 1825400 -221.22794 -221.22794 0.49521323 1.0398773 0.057670765 0.38809163 -221.22794 0 1825500 -221.22794 -221.22794 -0.046032481 -0.0057561737 -0.11920269 -0.013138575 -221.22794 0 1825600 -221.22794 -221.22794 -0.00098493148 -0.0018216242 -0.00049821055 -0.00063495969 -221.22794 0 1825700 -221.22794 -221.22794 -0.00028927242 -0.00064318382 0.00010539414 -0.00033002758 -221.22794 0 1825800 -221.22794 -221.22794 1.0284728e-07 5.2855468e-07 1.6005629e-07 -3.8006911e-07 -221.22794 0 1825876 -221.22794 -221.22794 5.0035316e-08 5.7763673e-08 4.6659458e-08 4.5682817e-08 -221.22794 0 Loop time of 7.42998 on 1 procs for 728 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.226944068 -221.227942555 -221.227942555 Force two-norm initial, final = 0.485226 1.99066e-10 Force max component initial, final = 0.460734 1.27871e-10 Final line search alpha, max atom move = 1 1.27871e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3713 | 6.3713 | 6.3713 | 0.0 | 85.75 Neigh | 0.30438 | 0.30438 | 0.30438 | 0.0 | 4.10 Comm | 0.20953 | 0.20953 | 0.20953 | 0.0 | 2.82 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.021822 | 0.021822 | 0.021822 | 0.0 | 0.29 Other | | 0.5228 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825876 -221.20045 -221.20045 3.4252784 -52.180249 -17.758167 80.214252 -221.20045 0 1825900 -221.20071 -221.20071 -15.24357 -12.385324 -27.719496 -5.6258889 -221.20071 0 1826000 -221.20074 -221.20074 -0.11657242 -0.81798311 -0.54891518 1.017181 -221.20074 0 1826100 -221.20075 -221.20075 0.36069569 0.16206183 0.52963192 0.39039332 -221.20075 0 1826200 -221.20075 -221.20075 0.04211237 0.21534738 -0.11693834 0.027928072 -221.20075 0 1826300 -221.20075 -221.20075 0.40052804 0.62854947 0.18327854 0.38975612 -221.20075 0 1826400 -221.20075 -221.20075 1.1279474e-05 -3.1990009e-05 -6.3621962e-06 7.2190628e-05 -221.20075 0 1826500 -221.20075 -221.20075 -4.5874259e-06 -4.3588742e-06 -5.2933059e-06 -4.1100975e-06 -221.20075 0 1826600 -221.20075 -221.20075 -2.2510383e-08 -4.7425668e-08 -6.6221085e-09 -1.3483374e-08 -221.20075 0 1826621 -221.20075 -221.20075 9.2867779e-09 1.1039429e-08 2.3292922e-09 1.4491612e-08 -221.20075 0 Loop time of 7.58059 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.200447419 -221.200747633 -221.200747633 Force two-norm initial, final = 0.222669 6.87078e-11 Force max component initial, final = 0.17756 3.20769e-11 Final line search alpha, max atom move = 1 3.20769e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.746 | 6.746 | 6.746 | 0.0 | 88.99 Neigh | 0.1837 | 0.1837 | 0.1837 | 0.0 | 2.42 Comm | 0.18093 | 0.18093 | 0.18093 | 0.0 | 2.39 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.021856 | 0.021856 | 0.021856 | 0.0 | 0.29 Other | | 0.4478 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826621 -221.19126 -221.19126 -16.693154 -30.783826 -16.267496 -3.0281392 -221.19126 0 1826700 -221.19128 -221.19128 0.0062447431 -0.12071255 -0.14406421 0.28351099 -221.19128 0 1826800 -221.19128 -221.19128 0.030256763 -0.86954321 0.52951492 0.43079858 -221.19128 0 1826900 -221.19128 -221.19128 0.022498534 0.22894675 -0.21253193 0.05108078 -221.19128 0 1827000 -221.19128 -221.19128 0.047509279 0.034546605 0.048402549 0.059578682 -221.19128 0 1827100 -221.19128 -221.19128 -0.0049533076 0.0013854196 -0.022804527 0.0065591842 -221.19128 0 1827195 -221.19128 -221.19128 7.2126633e-06 -2.5774635e-05 2.2607986e-05 2.4804638e-05 -221.19128 0 Loop time of 5.69577 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 = -221.191263628 -221.191284501 -221.191284501 Force two-norm initial, final = 0.0791811 2.41131e-07 Force max component initial, final = 0.0681446 5.70557e-08 Final line search alpha, max atom move = 1 5.70557e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9746 | 4.9746 | 4.9746 | 0.0 | 87.34 Neigh | 0.024072 | 0.024072 | 0.024072 | 0.0 | 0.42 Comm | 0.15153 | 0.15153 | 0.15153 | 0.0 | 2.66 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.02 Other | | 0.5443 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3563 ave 3563 max 3563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 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 : 1827195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827195 -221.20099 -221.20099 16.342704 42.528169 3.5617669 2.9381761 -221.20099 0 1827200 -221.20101 -221.20101 -12.699137 8.1152211 -35.259387 -10.953247 -221.20101 0 1827300 -221.20101 -221.20101 -0.69217914 -0.71042323 -0.76196157 -0.60415262 -221.20101 0 1827400 -221.20101 -221.20101 0.014443621 0.11682058 0.074157934 -0.14764764 -221.20101 0 1827500 -221.20101 -221.20101 -0.020794126 -0.028072503 -0.04779553 0.013485655 -221.20101 0 1827600 -221.20101 -221.20101 -0.12764083 -0.19792676 -0.010460632 -0.1745351 -221.20101 0 1827632 -221.20101 -221.20101 -0.0060013129 -0.0059565259 0.011772475 -0.023819888 -221.20101 0 Loop time of 4.26292 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 = -221.2009906 -221.201011643 -221.201011643 Force two-norm initial, final = 0.0961103 6.03363e-05 Force max component initial, final = 0.0941391 5.27288e-05 Final line search alpha, max atom move = 1 5.27288e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8592 | 3.8592 | 3.8592 | 0.0 | 90.53 Neigh | 0.02664 | 0.02664 | 0.02664 | 0.0 | 0.62 Comm | 0.14649 | 0.14649 | 0.14649 | 0.0 | 3.44 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.02 Other | | 0.2297 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827632 -221.22839 -221.22839 -3.5672173 62.197725 5.6568415 -78.556218 -221.22839 0 1827700 -221.22867 -221.22867 5.7463221 5.0968888 5.2204143 6.9216631 -221.22867 0 1827800 -221.22868 -221.22868 -0.42357602 1.3244272 -1.4732345 -1.1219208 -221.22868 0 1827900 -221.22868 -221.22868 0.42789634 4.9534636 -0.19058848 -3.4791861 -221.22868 0 1828000 -221.22868 -221.22868 0.45099739 0.36872907 0.091640926 0.89262218 -221.22868 0 1828100 -221.22868 -221.22868 -0.0011031958 0.013318042 -0.017242878 0.00061524842 -221.22868 0 1828200 -221.22868 -221.22868 -2.3555045e-06 -1.19055e-05 1.1401848e-05 -6.562861e-06 -221.22868 0 1828294 -221.22868 -221.22868 -9.5689207e-08 -2.9543765e-07 -3.3859815e-07 3.4696817e-07 -221.22868 0 Loop time of 6.65894 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 = -221.228387198 -221.228682204 -221.228682204 Force two-norm initial, final = 0.228739 2.81259e-09 Force max component initial, final = 0.173896 7.68097e-10 Final line search alpha, max atom move = 1 7.68097e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.043 | 6.043 | 6.043 | 0.0 | 90.75 Neigh | 0.17565 | 0.17565 | 0.17565 | 0.0 | 2.64 Comm | 0.08324 | 0.08324 | 0.08324 | 0.0 | 1.25 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.02 Other | | 0.3556 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 1828294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828294 -221.27216 -221.27216 -48.829913 49.242639 4.5331298 -200.26551 -221.27216 0 1828300 -221.27281 -221.27281 -4.7769896 11.942491 -34.457694 8.1842336 -221.27281 0 1828400 -221.27311 -221.27311 -1.241421 -2.911359 -0.86978561 0.056881523 -221.27311 0 1828500 -221.27312 -221.27312 -2.750404 -3.6422198 -2.3472134 -2.2617789 -221.27312 0 1828600 -221.27312 -221.27312 -0.10600804 -0.21165441 -0.031614563 -0.074755146 -221.27312 0 1828700 -221.27312 -221.27312 -0.00040393065 -0.00050891354 -0.00075579123 5.2912816e-05 -221.27312 0 1828800 -221.27312 -221.27312 -3.0058674e-06 -9.0517059e-06 1.4596452e-06 -1.4255415e-06 -221.27312 0 1828900 -221.27312 -221.27312 4.6476385e-08 5.7237935e-08 1.9098753e-08 6.3092468e-08 -221.27312 0 1828934 -221.27312 -221.27312 -1.5245752e-09 -1.2957829e-09 -2.3875296e-09 -8.9041294e-10 -221.27312 0 Loop time of 6.67776 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.272156912 -221.273123315 -221.273123315 Force two-norm initial, final = 0.466233 7.47008e-12 Force max component initial, final = 0.443301 5.28424e-12 Final line search alpha, max atom move = 1 5.28424e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.861 | 5.861 | 5.861 | 0.0 | 87.77 Neigh | 0.25389 | 0.25389 | 0.25389 | 0.0 | 3.80 Comm | 0.10541 | 0.10541 | 0.10541 | 0.0 | 1.58 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.02 Other | | 0.456 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 1828934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828934 -221.33197 -221.33197 -65.553171 67.295539 7.8446669 -271.79972 -221.33197 0 1829000 -221.33372 -221.33372 -3.7239678 -4.244472 -4.3732236 -2.5542078 -221.33372 0 1829100 -221.33379 -221.33379 1.4366012 2.7705514 2.276738 -0.73748584 -221.33379 0 1829200 -221.33379 -221.33379 0.54755609 0.27510722 1.2836364 0.08392468 -221.33379 0 1829300 -221.33379 -221.33379 0.039144343 0.1981318 0.05842678 -0.13912555 -221.33379 0 1829400 -221.33379 -221.33379 0.016329151 -0.038529946 0.069218963 0.018298435 -221.33379 0 1829468 -221.33379 -221.33379 0.0041101659 0.0088694069 0.0034089135 5.2177395e-05 -221.33379 0 Loop time of 5.71583 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 = -221.331967327 -221.333787998 -221.333787998 Force two-norm initial, final = 0.633288 2.11444e-05 Force max component initial, final = 0.601545 1.96236e-05 Final line search alpha, max atom move = 1 1.96236e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7353 | 4.7353 | 4.7353 | 0.0 | 82.84 Neigh | 0.29471 | 0.29471 | 0.29471 | 0.0 | 5.16 Comm | 0.22069 | 0.22069 | 0.22069 | 0.0 | 3.86 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.021435 | 0.021435 | 0.021435 | 0.0 | 0.38 Other | | 0.4436 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 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 : 1829468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829468 -221.40773 -221.40773 -68.021241 109.34633 19.242816 -332.65287 -221.40773 0 1829500 -221.41031 -221.41031 -27.171518 -16.695072 -21.175023 -43.644459 -221.41031 0 1829600 -221.41051 -221.41051 -4.4474793 -22.275531 -1.7614295 10.694523 -221.41051 0 1829700 -221.41053 -221.41053 1.1368599 2.2139549 -0.14557569 1.3422005 -221.41053 0 1829800 -221.41053 -221.41053 0.072685299 -0.25545724 -0.15899804 0.63251118 -221.41053 0 1829900 -221.41053 -221.41053 0.019348728 -0.25858023 0.019334024 0.29729238 -221.41053 0 1830000 -221.41053 -221.41053 -0.16353806 -0.044303294 -0.18067629 -0.2656346 -221.41053 0 1830100 -221.41053 -221.41053 0.019982545 0.025229949 0.057812015 -0.023094329 -221.41053 0 1830200 -221.41053 -221.41053 -0.032466129 -0.052592434 -0.012284292 -0.032521661 -221.41053 0 1830300 -221.41053 -221.41053 2.0502028e-05 3.492501e-05 2.5536483e-05 1.0445904e-06 -221.41053 0 1830400 -221.41053 -221.41053 2.1406562e-05 2.8190305e-05 1.7981917e-05 1.8047464e-05 -221.41053 0 1830497 -221.41053 -221.41053 -1.9300868e-06 -1.3166304e-05 6.696694e-06 6.7934927e-07 -221.41053 0 Loop time of 10.6232 on 1 procs for 1029 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.407734868 -221.410527796 -221.410527796 Force two-norm initial, final = 0.792225 3.27668e-08 Force max component initial, final = 0.736055 2.91215e-08 Final line search alpha, max atom move = 1 2.91215e-08 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1432 | 9.1432 | 9.1432 | 0.0 | 86.07 Neigh | 0.57363 | 0.57363 | 0.57363 | 0.0 | 5.40 Comm | 0.26035 | 0.26035 | 0.26035 | 0.0 | 2.45 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0019641 | 0.0019641 | 0.0019641 | 0.0 | 0.02 Other | | 0.6438 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 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 : 1830497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830497 -221.49974 -221.49974 -84.279333 117.76468 23.345859 -393.94854 -221.49974 0 1830500 -221.50049 -221.50049 -21.693315 -391.7644 147.29496 179.3895 -221.50049 0 1830600 -221.50374 -221.50374 -0.87165728 -1.0817907 -0.44712857 -1.0860526 -221.50374 0 1830700 -221.50376 -221.50376 0.2026461 -1.3529011 -0.090317894 2.0511573 -221.50376 0 1830800 -221.50377 -221.50377 0.38175563 0.57476047 0.81051552 -0.2400091 -221.50377 0 1830900 -221.50377 -221.50377 -0.21447173 -0.57341324 -0.90232443 0.8323225 -221.50377 0 1831000 -221.50377 -221.50377 -0.0049121544 0.008460948 0.0075688109 -0.030766222 -221.50377 0 1831100 -221.50377 -221.50377 -0.00012043032 0.00063401553 -0.00059216618 -0.00040314031 -221.50377 0 1831200 -221.50377 -221.50377 -5.164161e-05 -8.6014236e-05 -0.00011739684 4.8486243e-05 -221.50377 0 1831288 -221.50377 -221.50377 -2.7922047e-08 8.5638041e-09 5.5133697e-08 -1.4746364e-07 -221.50377 0 Loop time of 8.05092 on 1 procs for 791 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.499738633 -221.503767913 -221.503767913 Force two-norm initial, final = 0.930916 3.6064e-10 Force max component initial, final = 0.871464 3.2624e-10 Final line search alpha, max atom move = 1 3.2624e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0033 | 7.0033 | 7.0033 | 0.0 | 86.99 Neigh | 0.32808 | 0.32808 | 0.32808 | 0.0 | 4.08 Comm | 0.1968 | 0.1968 | 0.1968 | 0.0 | 2.44 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.042306 | 0.042306 | 0.042306 | 0.0 | 0.53 Other | | 0.4802 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 103 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831288 -221.60561 -221.60561 -110.68967 97.135807 22.750776 -451.95558 -221.60561 0 1831300 -221.60995 -221.60995 8.8844462 6.6122418 1.4969387 18.544158 -221.60995 0 1831400 -221.61101 -221.61101 -2.0984396 -0.22751403 -5.9531248 -0.11467993 -221.61101 0 1831500 -221.61103 -221.61103 0.58737419 0.31808397 0.4319667 1.0120719 -221.61103 0 1831600 -221.61103 -221.61103 0.26688833 -0.049483936 0.62431717 0.22583176 -221.61103 0 1831700 -221.61103 -221.61103 0.036401284 -0.0067284005 0.032798445 0.083133806 -221.61103 0 1831800 -221.61103 -221.61103 0.0073290548 0.01873012 0.0046264616 -0.0013694172 -221.61103 0 1831886 -221.61103 -221.61103 -9.6146236e-05 0.0001886942 0.00020948949 -0.00068662239 -221.61103 0 Loop time of 6.30403 on 1 procs for 598 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.605605603 -221.611029654 -221.611029654 Force two-norm initial, final = 1.0473 3.22149e-06 Force max component initial, final = 0.99948 1.51857e-06 Final line search alpha, max atom move = 1 1.51857e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3002 | 5.3002 | 5.3002 | 0.0 | 84.08 Neigh | 0.39413 | 0.39413 | 0.39413 | 0.0 | 6.25 Comm | 0.12134 | 0.12134 | 0.12134 | 0.0 | 1.92 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.02 Other | | 0.4869 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1831886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831886 -221.72327 -221.72327 -120.46283 98.910611 32.078649 -492.37775 -221.72327 0 1831900 -221.72862 -221.72862 31.978597 -57.61955 141.89239 11.662952 -221.72862 0 1832000 -221.72985 -221.72985 1.4987376 10.792409 13.395396 -19.691592 -221.72985 0 1832100 -221.72988 -221.72988 1.8025286 1.5296057 -0.3988851 4.2768653 -221.72988 0 1832200 -221.72988 -221.72988 -0.49222854 0.24869047 -0.4830584 -1.2423177 -221.72988 0 1832300 -221.72988 -221.72988 -0.44875479 -0.16300312 -1.3956492 0.21238801 -221.72988 0 1832400 -221.72988 -221.72988 0.066880681 0.049741293 0.020343365 0.13055739 -221.72988 0 1832500 -221.72988 -221.72988 0.1071476 0.14895013 0.20640413 -0.033911474 -221.72988 0 1832600 -221.72988 -221.72988 -0.0001245426 -0.0087247608 0.0090799841 -0.00072885105 -221.72988 0 1832700 -221.72988 -221.72988 -0.00038250646 0.00038721678 0.00089831119 -0.0024330474 -221.72988 0 1832800 -221.72988 -221.72988 -7.2276525e-08 -2.261295e-07 -1.492984e-07 1.5859832e-07 -221.72988 0 1832833 -221.72988 -221.72988 5.8758721e-08 1.8785333e-07 -1.671094e-07 1.5553222e-07 -221.72988 0 Loop time of 10.0823 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.723267616 -221.729883129 -221.729883129 Force two-norm initial, final = 1.13905 6.65845e-10 Force max component initial, final = 1.08846 4.15034e-10 Final line search alpha, max atom move = 1 4.15034e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5167 | 8.5167 | 8.5167 | 0.0 | 84.47 Neigh | 0.63541 | 0.63541 | 0.63541 | 0.0 | 6.30 Comm | 0.24409 | 0.24409 | 0.24409 | 0.0 | 2.42 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0018787 | 0.0018787 | 0.0018787 | 0.0 | 0.02 Other | | 0.6839 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 201 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 : 1832833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832833 -221.84959 -221.84959 -126.74275 93.377075 44.02135 -517.62668 -221.84959 0 1832900 -221.85693 -221.85693 -1.9213759 0.18465095 -3.0030194 -2.9457593 -221.85693 0 1833000 -221.85712 -221.85712 0.046420538 0.073571618 0.015718469 0.049971527 -221.85712 0 1833100 -221.85712 -221.85712 -0.13670009 -0.061316425 -0.52009339 0.17130955 -221.85712 0 1833200 -221.85712 -221.85712 -0.00080065235 0.016906281 0.012961457 -0.032269696 -221.85712 0 1833300 -221.85712 -221.85712 -0.0032098233 -0.0026989693 -0.006810472 -0.00012002848 -221.85712 0 1833327 -221.85712 -221.85712 0.0011464005 0.0012167189 0.0010309718 0.0011915107 -221.85712 0 Loop time of 5.29469 on 1 procs for 494 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.849593261 -221.857118963 -221.857118963 Force two-norm initial, final = 1.19511 4.59717e-06 Force max component initial, final = 1.14382 2.68702e-06 Final line search alpha, max atom move = 1 2.68702e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3852 | 4.3852 | 4.3852 | 0.0 | 82.82 Neigh | 0.42626 | 0.42626 | 0.42626 | 0.0 | 8.05 Comm | 0.1252 | 0.1252 | 0.1252 | 0.0 | 2.36 Output | 0.020523 | 0.020523 | 0.020523 | 0.0 | 0.39 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.02 Other | | 0.3365 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 108 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 : 1833327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833327 -221.98017 -221.98017 -128.41791 79.195452 59.055727 -523.50491 -221.98017 0 1833400 -221.98785 -221.98785 -3.4530566 -11.940435 -11.193749 12.775015 -221.98785 0 1833500 -221.98806 -221.98806 2.2321371 -1.3927463 4.0720928 4.0170649 -221.98806 0 1833600 -221.9881 -221.9881 0.2969464 -0.093045187 0.50958831 0.47429609 -221.9881 0 1833700 -221.9881 -221.9881 0.06774902 -0.010937423 -0.28758706 0.50177154 -221.9881 0 1833800 -221.9881 -221.9881 0.139308 0.3048025 -0.34587803 0.45899952 -221.9881 0 1833900 -221.9881 -221.9881 0.0023877588 0.0013328772 -0.0035956505 0.0094260495 -221.9881 0 1834000 -221.9881 -221.9881 0.00061153116 -0.001471792 0.0016403416 0.0016660438 -221.9881 0 1834100 -221.9881 -221.9881 3.1146882e-07 4.4796599e-07 2.7570182e-07 2.1073863e-07 -221.9881 0 1834200 -221.9881 -221.9881 1.2083999e-08 1.1101219e-08 1.0876836e-08 1.4273943e-08 -221.9881 0 1834224 -221.9881 -221.9881 1.0837832e-09 -4.1069219e-09 3.8618127e-09 3.4964588e-09 -221.9881 0 Loop time of 9.58258 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.980172564 -221.988104492 -221.988104492 Force two-norm initial, final = 1.20675 2.49708e-11 Force max component initial, final = 1.15634 9.06614e-12 Final line search alpha, max atom move = 1 9.06614e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1366 | 8.1366 | 8.1366 | 0.0 | 84.91 Neigh | 0.69825 | 0.69825 | 0.69825 | 0.0 | 7.29 Comm | 0.25477 | 0.25477 | 0.25477 | 0.0 | 2.66 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.02 Other | | 0.4909 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 198 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 : 1834224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834224 -222.10901 -222.10901 -124.30576 55.434807 77.453604 -505.8057 -222.10901 0 1834300 -222.11611 -222.11611 -12.239605 -2.7395431 -2.8885617 -31.090709 -222.11611 0 1834400 -222.1166 -222.1166 1.998964 5.2216421 5.2171114 -4.4418615 -222.1166 0 1834500 -222.11664 -222.11664 0.1284121 -0.43863993 1.4716079 -0.64773172 -222.11664 0 1834600 -222.11664 -222.11664 0.02181394 0.031467661 0.03415348 -0.000179321 -222.11664 0 1834700 -222.11664 -222.11664 0.00062256928 -0.003895903 0.0083401494 -0.0025765386 -222.11664 0 1834800 -222.11664 -222.11664 6.1702609e-06 -6.1731578e-05 -6.2189555e-05 0.00014243192 -222.11664 0 1834900 -222.11664 -222.11664 -2.5153157e-06 1.529796e-06 2.2930996e-06 -1.1368843e-05 -222.11664 0 1835000 -222.11664 -222.11664 1.4400831e-08 1.5800053e-08 1.710778e-08 1.0294661e-08 -222.11664 0 1835039 -222.11664 -222.11664 -1.5961336e-09 7.1381945e-10 1.4673832e-10 -5.6489585e-09 -222.11664 0 Loop time of 8.8915 on 1 procs for 815 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.109005648 -222.116638362 -222.116638362 Force two-norm initial, final = 1.16632 1.79989e-11 Force max component initial, final = 1.1168 1.24752e-11 Final line search alpha, max atom move = 1 1.24752e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0298 | 7.0298 | 7.0298 | 0.0 | 79.06 Neigh | 1.0035 | 1.0035 | 1.0035 | 0.0 | 11.29 Comm | 0.23696 | 0.23696 | 0.23696 | 0.0 | 2.67 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.021915 | 0.021915 | 0.021915 | 0.0 | 0.25 Other | | 0.5991 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 234 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 : 1835039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835039 -222.22861 -222.22861 -113.38923 22.125701 99.035467 -461.32887 -222.22861 0 1835100 -222.235 -222.235 -6.3145528 11.174252 15.898048 -46.015959 -222.235 0 1835200 -222.23521 -222.23521 -0.23122822 -0.44290437 -0.38861931 0.13783902 -222.23521 0 1835300 -222.23521 -222.23521 0.066347651 0.18430198 0.52136357 -0.50662259 -222.23521 0 1835400 -222.23521 -222.23521 -0.022133601 -0.061285784 -0.074179598 0.069064579 -222.23521 0 1835500 -222.23521 -222.23521 0.016320212 0.012036189 0.0015422557 0.035382192 -222.23521 0 1835600 -222.23521 -222.23521 0.014386473 0.031514101 0.0072335845 0.0044117323 -222.23521 0 1835692 -222.23521 -222.23521 0.00064474806 -0.00050350801 5.3789809e-05 0.0023839624 -222.23521 0 Loop time of 6.82118 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.228612427 -222.235210242 -222.235210242 Force two-norm initial, final = 1.07056 6.21954e-06 Force max component initial, final = 1.01822 5.26274e-06 Final line search alpha, max atom move = 1 5.26274e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8069 | 5.8069 | 5.8069 | 0.0 | 85.13 Neigh | 0.49061 | 0.49061 | 0.49061 | 0.0 | 7.19 Comm | 0.070463 | 0.070463 | 0.070463 | 0.0 | 1.03 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.02 Other | | 0.4518 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1835692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835692 -222.33346 -222.33346 -91.68067 -4.7158117 123.00751 -393.33371 -222.33346 0 1835700 -222.3367 -222.3367 -8.0144976 15.959296 -20.76792 -19.234869 -222.3367 0 1835800 -222.33835 -222.33835 -0.33369397 -6.471104 -5.2836295 10.753652 -222.33835 0 1835900 -222.33841 -222.33841 4.6856421 5.7821034 3.2111503 5.0636726 -222.33841 0 1836000 -222.33842 -222.33842 0.55236454 1.8958791 0.17058331 -0.4093688 -222.33842 0 1836100 -222.33842 -222.33842 0.32382121 1.3067173 0.25332164 -0.58857528 -222.33842 0 1836200 -222.33843 -222.33843 -1.4629018 0.47552538 -3.546283 -1.3179477 -222.33843 0 1836300 -222.33843 -222.33843 0.23454673 0.57960266 0.59311328 -0.46907575 -222.33843 0 1836400 -222.33843 -222.33843 0.0082563188 -0.029318272 0.055761027 -0.0016737992 -222.33843 0 1836500 -222.33843 -222.33843 0.0025323581 0.0014912719 0.005345395 0.00076040745 -222.33843 0 1836600 -222.33843 -222.33843 7.0432427e-05 0.00030690425 -6.663332e-05 -2.8973643e-05 -222.33843 0 1836700 -222.33843 -222.33843 1.3830096e-05 -1.6742923e-05 -1.1646883e-06 5.93979e-05 -222.33843 0 1836800 -222.33843 -222.33843 -9.1665297e-07 -1.2158863e-05 -2.4645334e-05 3.4054239e-05 -222.33843 0 1836871 -222.33843 -222.33843 1.762636e-08 -4.1768902e-08 5.533606e-08 3.9311922e-08 -222.33843 0 Loop time of 12.4498 on 1 procs for 1179 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.333461805 -222.338427178 -222.338427178 Force two-norm initial, final = 0.9331 1.7601e-10 Force max component initial, final = 0.867808 1.22023e-10 Final line search alpha, max atom move = 1 1.22023e-10 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.332 | 10.332 | 10.332 | 0.0 | 82.99 Neigh | 0.88564 | 0.88564 | 0.88564 | 0.0 | 7.11 Comm | 0.32374 | 0.32374 | 0.32374 | 0.0 | 2.60 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.022674 | 0.022674 | 0.022674 | 0.0 | 0.18 Other | | 0.8858 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15559 Ave neighs/atom = 134.129 Neighbor list builds = 242 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 : 1836871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836871 -222.4185 -222.4185 -87.432002 -96.206686 145.17279 -311.26211 -222.4185 0 1836900 -222.42135 -222.42135 -12.457756 -10.137415 -16.398039 -10.837814 -222.42135 0 1837000 -222.42159 -222.42159 2.5854211 3.8957639 2.3661156 1.4943837 -222.42159 0 1837100 -222.42159 -222.42159 0.094011583 -0.33259688 0.63930297 -0.024671339 -222.42159 0 1837200 -222.42159 -222.42159 -0.39893234 -1.0032174 0.0079664099 -0.20154607 -222.42159 0 1837300 -222.42159 -222.42159 -0.0072860729 0.031632663 -0.033174944 -0.020315937 -222.42159 0 1837400 -222.42159 -222.42159 -5.6020538e-05 -4.3936505e-05 -4.4057563e-05 -8.0067546e-05 -222.42159 0 1837500 -222.42159 -222.42159 -1.1055758e-06 2.0790976e-06 6.0661642e-06 -1.1461989e-05 -222.42159 0 1837600 -222.42159 -222.42159 -2.0407392e-08 3.7501753e-08 -1.0546396e-07 6.7400338e-09 -222.42159 0 1837691 -222.42159 -222.42159 -2.1730368e-10 5.580947e-08 2.062223e-08 -7.7083611e-08 -222.42159 0 Loop time of 8.50068 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 = -222.418503156 -222.42159324 -222.42159324 Force two-norm initial, final = 0.804143 2.15337e-10 Force max component initial, final = 0.686496 1.70035e-10 Final line search alpha, max atom move = 1 1.70035e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1113 | 7.1113 | 7.1113 | 0.0 | 83.66 Neigh | 0.46717 | 0.46717 | 0.46717 | 0.0 | 5.50 Comm | 0.23203 | 0.23203 | 0.23203 | 0.0 | 2.73 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0015905 | 0.0015905 | 0.0015905 | 0.0 | 0.02 Other | | 0.6884 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837691 -222.4745 -222.4745 -53.061276 -128.4155 168.53021 -199.29853 -222.4745 0 1837700 -222.47543 -222.47543 38.092925 6.8372345 52.301445 55.140095 -222.47543 0 1837800 -222.47585 -222.47585 0.89133467 3.3771876 0.91883458 -1.6220181 -222.47585 0 1837900 -222.47585 -222.47585 -0.34622201 -0.52222931 1.0134912 -1.5299279 -222.47585 0 1838000 -222.47586 -222.47586 0.75474517 1.0008695 1.176141 0.087225078 -222.47586 0 1838100 -222.47586 -222.47586 -0.069544491 -0.11479019 -0.025424597 -0.068418683 -222.47586 0 1838200 -222.47586 -222.47586 -0.13110036 -0.15190518 -0.23787566 -0.0035202211 -222.47586 0 1838300 -222.47586 -222.47586 -0.015643603 -0.028922362 0.0022581373 -0.020266583 -222.47586 0 1838400 -222.47586 -222.47586 0.020991991 0.044887659 0.011099819 0.0069884968 -222.47586 0 1838500 -222.47586 -222.47586 -1.2662315e-06 1.2858688e-05 1.0352266e-05 -2.7009649e-05 -222.47586 0 1838600 -222.47586 -222.47586 -1.8920239e-07 1.6479515e-07 -5.6761311e-07 -1.6478921e-07 -222.47586 0 1838700 -222.47586 -222.47586 4.1519071e-10 1.6492237e-09 3.304972e-10 -7.3414875e-10 -222.47586 0 1838727 -222.47586 -222.47586 -4.2853499e-10 -6.793521e-10 -1.1630732e-10 -4.8994554e-10 -222.47586 0 Loop time of 10.4271 on 1 procs for 1036 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.474499096 -222.475856204 -222.475856204 Force two-norm initial, final = 0.650531 3.80077e-12 Force max component initial, final = 0.43946 1.49809e-12 Final line search alpha, max atom move = 1 1.49809e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2328 | 9.2328 | 9.2328 | 0.0 | 88.55 Neigh | 0.24546 | 0.24546 | 0.24546 | 0.0 | 2.35 Comm | 0.29841 | 0.29841 | 0.29841 | 0.0 | 2.86 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.022357 | 0.022357 | 0.022357 | 0.0 | 0.21 Other | | 0.6278 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 74 Dangerous builds = 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 : 1838727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838727 -222.4992 -222.4992 -23.329277 -167.01026 184.02649 -87.004061 -222.4992 0 1838800 -222.49958 -222.49958 2.568053 2.9624909 2.4256486 2.3160196 -222.49958 0 1838900 -222.49958 -222.49958 1.0914527 1.1358105 1.7496225 0.38892507 -222.49958 0 1839000 -222.49958 -222.49958 -0.87100395 -1.7836107 -1.6029945 0.77359327 -222.49958 0 1839100 -222.49958 -222.49958 -0.75385869 -0.9731864 -0.5177654 -0.77062428 -222.49958 0 1839200 -222.49958 -222.49958 -0.059753189 0.012049105 -0.32718452 0.13587585 -222.49958 0 1839300 -222.49958 -222.49958 -0.048957113 0.014772039 -0.057412354 -0.10423102 -222.49958 0 1839400 -222.49958 -222.49958 -0.065836588 -0.10647477 -0.049232605 -0.041802387 -222.49958 0 1839500 -222.49958 -222.49958 -0.00012364385 -0.00012248622 -0.00011129082 -0.0001371545 -222.49958 0 1839600 -222.49958 -222.49958 -6.0705805e-07 -1.9773814e-06 -3.0750659e-06 3.2312731e-06 -222.49958 0 1839672 -222.49958 -222.49958 -4.3656357e-09 -1.1985397e-08 -1.5652519e-09 4.5374222e-10 -222.49958 0 Loop time of 9.42045 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 = -222.499196095 -222.499584756 -222.499584756 Force two-norm initial, final = 0.582659 1.3786e-10 Force max component initial, final = 0.405732 2.87046e-11 Final line search alpha, max atom move = 1 2.87046e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3704 | 8.3704 | 8.3704 | 0.0 | 88.85 Neigh | 0.12047 | 0.12047 | 0.12047 | 0.0 | 1.28 Comm | 0.1551 | 0.1551 | 0.1551 | 0.0 | 1.65 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0018132 | 0.0018132 | 0.0018132 | 0.0 | 0.02 Other | | 0.7724 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1839672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839672 -222.49584 -222.49584 3.8127989 -193.07062 190.78956 13.719453 -222.49584 0 1839700 -222.49601 -222.49601 0.38794971 -2.4657248 2.4644101 1.1651638 -222.49601 0 1839800 -222.49601 -222.49601 0.37524257 0.69297526 0.38003915 0.052713311 -222.49601 0 1839900 -222.49601 -222.49601 0.71546208 0.82300107 0.86541321 0.45797197 -222.49601 0 1840000 -222.49601 -222.49601 0.18764168 0.11376471 0.30608621 0.14307411 -222.49601 0 1840100 -222.49602 -222.49602 0.05346594 -0.014621316 0.054042399 0.12097674 -222.49602 0 1840200 -222.49602 -222.49602 0.026539239 0.015270782 0.063093333 0.0012536033 -222.49602 0 1840300 -222.49602 -222.49602 0.0028842388 0.0024960692 -0.0050901312 0.011246778 -222.49602 0 1840400 -222.49602 -222.49602 0.0030617774 0.0020289629 0.0030944698 0.0040618995 -222.49602 0 1840461 -222.49602 -222.49602 -0.00055949133 -0.00048048592 -0.00053665264 -0.00066133543 -222.49602 0 Loop time of 7.80379 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.495842016 -222.49601505 -222.49601505 Force two-norm initial, final = 0.599389 2.16125e-06 Force max component initial, final = 0.425649 1.45799e-06 Final line search alpha, max atom move = 1 1.45799e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9075 | 6.9075 | 6.9075 | 0.0 | 88.51 Neigh | 0.046633 | 0.046633 | 0.046633 | 0.0 | 0.60 Comm | 0.19257 | 0.19257 | 0.19257 | 0.0 | 2.47 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0014887 | 0.0014887 | 0.0014887 | 0.0 | 0.02 Other | | 0.6553 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 16 Dangerous builds = 10 All done Total wall time: 5:20:51 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.95656 4.95656 4.95656 Created orthogonal box = (0 0 0) to (6.07052 3.50482 165.977) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.09403 7.00963 8.58501 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -221.22273 -221.22273 1226.7952 -729.16852 -729.16852 5138.7227 -221.22273 0 100 -221.86903 -221.86903 -11.05078 -39.61973 -17.817106 24.284495 -221.86903 0 200 -221.87507 -221.87507 -29.042612 -69.464208 34.293519 -51.957149 -221.87507 0 300 -221.87649 -221.87649 9.2532252 55.110119 47.319763 -74.670206 -221.87649 0 400 -221.89264 -221.89264 398.74472 -549.77384 911.19522 834.8128 -221.89264 0 500 -222.36687 -222.36687 -482.35229 -480.05017 -940.13498 -26.871725 -222.36687 0 600 -222.43885 -222.43885 -43.846165 48.415949 -107.91958 -72.034866 -222.43885 0 700 -222.48145 -222.48145 -236.36926 152.9232 -573.44137 -288.58961 -222.48145 0 800 -222.49008 -222.49008 -229.63275 -385.14792 -213.33514 -90.415186 -222.49008 0 900 -222.49785 -222.49785 -45.300317 -54.693598 -33.029845 -48.177507 -222.49785 0 1000 -222.50611 -222.50611 4.4918359 0.040420937 -3.4025459 16.837633 -222.50611 0 1100 -222.50809 -222.50809 5.1722591 9.4912934 -38.537262 44.562746 -222.50809 0 1200 -222.50998 -222.50998 -6.3726811 -60.340018 -10.899622 52.121596 -222.50998 0 1300 -222.51052 -222.51052 7.6908316 38.01057 -6.6755586 -8.2625163 -222.51052 0 1400 -222.51073 -222.51073 5.9410579 -11.221166 11.930909 17.11343 -222.51073 0 1500 -222.51095 -222.51095 1.3874708 0.4489586 2.6440484 1.0694054 -222.51095 0 1600 -222.51133 -222.51133 12.944306 17.394823 -3.502119 24.940215 -222.51133 0 1700 -222.51138 -222.51138 -0.37530867 -1.5144906 -2.0448986 2.4334632 -222.51138 0 1800 -222.5114 -222.5114 6.2603734 9.5392026 5.6549381 3.5869796 -222.5114 0 1900 -222.51141 -222.51141 0.21306978 -0.91355672 1.4529281 0.099837982 -222.51141 0 2000 -222.51142 -222.51142 1.0617217 2.1073665 2.4634151 -1.3856166 -222.51142 0 2100 -222.51142 -222.51142 0.16906732 2.4266314 0.32213496 -2.2415645 -222.51142 0 2200 -222.51142 -222.51142 -0.11562893 -0.11413156 -0.14392004 -0.088835177 -222.51142 0 2300 -222.51142 -222.51142 0.33470014 1.0938831 0.56261679 -0.65239944 -222.51142 0 2400 -222.51142 -222.51142 0.21879791 0.094629036 0.47883128 0.082933401 -222.51142 0 2500 -222.51142 -222.51142 0.0079582523 0.099624135 -0.041852362 -0.033897017 -222.51142 0 2600 -222.51142 -222.51142 -0.024176544 -0.2284492 0.3401385 -0.18421893 -222.51142 0 2700 -222.51142 -222.51142 -0.098239919 -0.15204149 -0.026397412 -0.11628085 -222.51142 0 2800 -222.51142 -222.51142 -0.068178534 -0.064201828 -0.071946375 -0.068387399 -222.51142 0 2900 -222.51142 -222.51142 -0.20093387 -0.0495094 -0.31736092 -0.23593128 -222.51142 0 3000 -222.51142 -222.51142 0.0020199176 0.0063044536 0.0003676145 -0.00061231539 -222.51142 0 3100 -222.51142 -222.51142 0.0010572553 0.00069435326 0.0012850018 0.0011924109 -222.51142 0 3116 -222.51142 -222.51142 0.0024435995 -0.010246677 0.025988219 -0.0084107442 -222.51142 0 Loop time of 36.0283 on 1 procs for 3116 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.222732395 -222.51142217 -222.51142217 Force two-norm initial, final = 12.2112 6.43021e-05 Force max component initial, final = 11.3262 5.71277e-05 Final line search alpha, max atom move = 1 5.71277e-05 Iterations, force evaluations = 3116 6229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.698 | 27.698 | 27.698 | 0.0 | 76.88 Neigh | 4.7561 | 4.7561 | 4.7561 | 0.0 | 13.20 Comm | 1.2973 | 1.2973 | 1.2973 | 0.0 | 3.60 Output | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.275 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3585 ave 3585 max 3585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 1371 Dangerous builds = 884 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3116 -221.23166 -221.23166 1172.7739 972.26011 -2429.0147 4975.0762 -221.23166 0 3200 -222.06664 -222.06664 -360.69474 -698.17154 -250.30689 -133.60579 -222.06664 0 3300 -222.34861 -222.34861 -599.75792 -736.85587 -732.85808 -329.55981 -222.34861 0 3400 -222.48302 -222.48302 -146.55482 -135.99086 -144.12754 -159.54605 -222.48302 0 3500 -222.4932 -222.4932 11.693629 -50.246672 59.023988 26.303571 -222.4932 0 3600 -222.49759 -222.49759 -3.3660984 -7.169377 0.34078677 -3.269705 -222.49759 0 3700 -222.49919 -222.49919 -0.70261205 -5.593139 10.452441 -6.9671379 -222.49919 0 3800 -222.50038 -222.50038 1.2236465 -1.5636232 14.489755 -9.255192 -222.50038 0 3900 -222.50059 -222.50059 -1.2446065 -0.74011059 -6.0885775 3.0948686 -222.50059 0 4000 -222.50097 -222.50097 -1.6509713 -9.579147 14.154634 -9.5284005 -222.50097 0 4100 -222.50105 -222.50105 0.37673781 2.8415408 -0.49153609 -1.2197913 -222.50105 0 4200 -222.50115 -222.50115 -4.8501105 -12.897006 0.52618519 -2.1795104 -222.50115 0 4300 -222.50117 -222.50117 0.41201372 0.19551119 0.81704797 0.223482 -222.50117 0 4400 -222.50117 -222.50117 0.11614338 -0.098448786 0.12782866 0.31905027 -222.50117 0 4500 -222.50117 -222.50117 0.5846921 0.23628461 0.58943881 0.92835287 -222.50117 0 4600 -222.50117 -222.50117 -0.049419915 0.21509859 -0.036816211 -0.32654213 -222.50117 0 4700 -222.50117 -222.50117 -0.013287036 0.21812393 -0.13140533 -0.12657972 -222.50117 0 4800 -222.50117 -222.50117 0.00077700266 0.064776209 -0.10306987 0.040624668 -222.50117 0 4826 -222.50117 -222.50117 0.0059444004 0.0081645471 0.013853742 -0.0041850883 -222.50117 0 Loop time of 20.0248 on 1 procs for 1710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.231656743 -222.501172596 -222.501172596 Force two-norm initial, final = 12.9535 5.06815e-05 Force max component initial, final = 10.9678 3.06338e-05 Final line search alpha, max atom move = 1 3.06338e-05 Iterations, force evaluations = 1710 3417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.469 | 15.469 | 15.469 | 0.0 | 77.25 Neigh | 2.9308 | 2.9308 | 2.9308 | 0.0 | 14.64 Comm | 0.64753 | 0.64753 | 0.64753 | 0.0 | 3.23 Output | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9768 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 830 Dangerous builds = 525 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4826 -222.50083 -222.50083 0.35310863 -31.430645 31.242221 1.2477498 -222.50083 0 4900 -222.50084 -222.50084 0.31715117 0.39016368 0.05146664 0.50982318 -222.50084 0 5000 -222.50084 -222.50084 -0.00055543784 0.0025507912 -0.0040743546 -0.00014275015 -222.50084 0 5056 -222.50084 -222.50084 -0.0024112032 -0.0013261695 -0.0027394446 -0.0031679953 -222.50084 0 Loop time of 2.27275 on 1 procs for 230 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.500831501 -222.500836051 -222.500836051 Force two-norm initial, final = 0.0977706 9.71171e-06 Force max component initial, final = 0.0692926 6.98422e-06 Final line search alpha, max atom move = 1 6.98422e-06 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0237 | 2.0237 | 2.0237 | 0.0 | 89.04 Neigh | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.06 Comm | 0.045162 | 0.045162 | 0.045162 | 0.0 | 1.99 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.02 Other | | 0.2021 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 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 : 5056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5056 -222.49984 -222.49984 1.003027 -31.888563 31.228129 3.6695155 -222.49984 0 5100 -222.49984 -222.49984 0.017720157 0.0060132263 0.046307593 0.00083965224 -222.49984 0 5200 -222.49984 -222.49984 0.030013286 0.079219952 0.081370925 -0.07055102 -222.49984 0 5243 -222.49984 -222.49984 -0.0056601039 -0.00034744217 -0.0003887404 -0.016244129 -222.49984 0 Loop time of 1.84931 on 1 procs for 187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.499839344 -222.499844259 -222.499844259 Force two-norm initial, final = 0.0987758 3.85552e-05 Force max component initial, final = 0.0703022 3.58121e-05 Final line search alpha, max atom move = 1 3.58121e-05 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6192 | 1.6192 | 1.6192 | 0.0 | 87.55 Neigh | 0.017468 | 0.017468 | 0.017468 | 0.0 | 0.94 Comm | 0.047626 | 0.047626 | 0.047626 | 0.0 | 2.58 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.02 Other | | 0.1646 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 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 : 5243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5243 -222.49822 -222.49822 1.6301392 -32.268618 31.191125 5.9679115 -222.49822 0 5300 -222.49823 -222.49823 -0.088101895 -0.43588645 -0.25059857 0.42217934 -222.49823 0 5400 -222.49823 -222.49823 -0.02678413 -0.02056699 -0.045563971 -0.014221431 -222.49823 0 5500 -222.49823 -222.49823 -0.099985174 -0.15994898 -0.027039067 -0.11296747 -222.49823 0 5600 -222.49823 -222.49823 -0.00026750787 -0.00052493514 0.0016034447 -0.0018810332 -222.49823 0 5700 -222.49823 -222.49823 -1.5678103e-05 1.651391e-05 -0.00010672209 4.3173868e-05 -222.49823 0 5800 -222.49823 -222.49823 -2.0145366e-06 8.0857316e-06 3.6801618e-06 -1.7809503e-05 -222.49823 0 5900 -222.49823 -222.49823 -3.5315683e-08 -3.5699199e-08 -3.0424565e-08 -3.9823284e-08 -222.49823 0 6000 -222.49823 -222.49823 -2.2081991e-08 3.215322e-09 -2.8755442e-08 -4.0705852e-08 -222.49823 0 6047 -222.49823 -222.49823 -4.8586583e-10 -5.8585336e-10 -3.6001127e-10 -5.1173286e-10 -222.49823 0 Loop time of 7.89782 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.498220838 -222.498226427 -222.498226427 Force two-norm initial, final = 0.0998887 2.7559e-12 Force max component initial, final = 0.0711402 1.29167e-12 Final line search alpha, max atom move = 1 1.29167e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0725 | 7.0725 | 7.0725 | 0.0 | 89.55 Neigh | 0.002485 | 0.002485 | 0.002485 | 0.0 | 0.03 Comm | 0.1925 | 0.1925 | 0.1925 | 0.0 | 2.44 Output | 0.020631 | 0.020631 | 0.020631 | 0.0 | 0.26 Modify | 0.021902 | 0.021902 | 0.021902 | 0.0 | 0.28 Other | | 0.5878 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 4 Dangerous builds = 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 : 6047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6047 -222.49601 -222.49601 2.2368599 -32.581583 31.11044 8.1817227 -222.49601 0 6100 -222.49601 -222.49601 -0.45437254 -0.45736001 -0.37555665 -0.53020095 -222.49601 0 6200 -222.49601 -222.49601 0.14995992 0.1514606 0.18520687 0.1132123 -222.49601 0 6300 -222.49601 -222.49601 -0.0088607003 -0.060550075 -0.02332003 0.057288003 -222.49601 0 6400 -222.49601 -222.49601 0.0065317476 -0.20194234 0.1727546 0.048782986 -222.49601 0 6500 -222.49601 -222.49601 0.0008107696 0.0015039723 0.00018448089 0.00074385555 -222.49601 0 6600 -222.49601 -222.49601 2.5400763e-05 -0.00023616447 0.00012888554 0.00018348122 -222.49601 0 6607 -222.49601 -222.49601 -3.4039073e-05 -0.00029068676 -0.00012028707 0.00030885661 -222.49601 0 Loop time of 5.53168 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.496006633 -222.496013141 -222.496013141 Force two-norm initial, final = 0.101059 1.09417e-06 Force max component initial, final = 0.0718305 6.80913e-07 Final line search alpha, max atom move = 1 6.80913e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0287 | 5.0287 | 5.0287 | 0.0 | 90.91 Neigh | 0.0024171 | 0.0024171 | 0.0024171 | 0.0 | 0.04 Comm | 0.13087 | 0.13087 | 0.13087 | 0.0 | 2.37 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.02 Other | | 0.3682 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 4 Dangerous builds = 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 : 6607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6607 -222.49323 -222.49323 2.8074086 -32.82792 30.988312 10.261834 -222.49323 0 6700 -222.49324 -222.49324 -0.15136366 -0.24200664 0.055088898 -0.26717323 -222.49324 0 6800 -222.49324 -222.49324 -0.13868689 0.0079599816 -0.1494314 -0.27458924 -222.49324 0 6900 -222.49324 -222.49324 0.14469935 -0.049274187 0.17494566 0.30842657 -222.49324 0 7000 -222.49324 -222.49324 -0.0020316439 -0.014460351 -0.0040671766 0.012432596 -222.49324 0 7100 -222.49324 -222.49324 -0.00038855209 -0.0018401174 -0.0013053727 0.0019798338 -222.49324 0 7200 -222.49324 -222.49324 -0.0001490368 -0.00018073777 -0.00046051169 0.00019413906 -222.49324 0 7300 -222.49324 -222.49324 -7.883345e-05 -5.5865066e-05 -6.5552811e-05 -0.00011508247 -222.49324 0 7400 -222.49324 -222.49324 -9.6537824e-09 -2.2217265e-10 -1.3661626e-08 -1.5077548e-08 -222.49324 0 7500 -222.49324 -222.49324 -9.2995696e-10 -1.0719944e-09 -3.5999602e-10 -1.3578804e-09 -222.49324 0 7529 -222.49324 -222.49324 8.8210434e-10 2.2495369e-09 -1.6511242e-09 2.0479004e-09 -222.49324 0 Loop time of 9.10286 on 1 procs for 922 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.493228528 -222.493236161 -222.493236161 Force two-norm initial, final = 0.102234 8.29207e-12 Force max component initial, final = 0.0723739 4.95976e-12 Final line search alpha, max atom move = 1 4.95976e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2951 | 8.2951 | 8.2951 | 0.0 | 91.13 Neigh | 0.0024641 | 0.0024641 | 0.0024641 | 0.0 | 0.03 Comm | 0.070791 | 0.070791 | 0.070791 | 0.0 | 0.78 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0018849 | 0.0018849 | 0.0018849 | 0.0 | 0.02 Other | | 0.7323 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 4 Dangerous builds = 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 : 7529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7529 -222.48992 -222.48992 3.3465496 -33.006816 30.826112 12.220352 -222.48992 0 7600 -222.48993 -222.48993 0.22737403 0.78343576 -0.30438464 0.20307097 -222.48993 0 7700 -222.48993 -222.48993 0.0085607389 -0.024688055 0.029937126 0.020433145 -222.48993 0 7800 -222.48993 -222.48993 0.00019963464 -0.00060983028 3.6270008e-05 0.0011724642 -222.48993 0 7900 -222.48993 -222.48993 -4.8924799e-05 -4.6843668e-05 -4.3090691e-05 -5.6840038e-05 -222.48993 0 8000 -222.48993 -222.48993 -6.0044282e-09 -2.2182984e-09 -2.4773469e-08 8.9784829e-09 -222.48993 0 8024 -222.48993 -222.48993 -3.7972048e-09 -5.0770143e-09 -4.5309617e-09 -1.7836384e-09 -222.48993 0 Loop time of 4.89934 on 1 procs for 495 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.489919289 -222.489928202 -222.489928202 Force two-norm initial, final = 0.103377 2.00837e-11 Force max component initial, final = 0.0727688 1.11939e-11 Final line search alpha, max atom move = 1 1.11939e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3403 | 4.3403 | 4.3403 | 0.0 | 88.59 Neigh | 0.044594 | 0.044594 | 0.044594 | 0.0 | 0.91 Comm | 0.11617 | 0.11617 | 0.11617 | 0.0 | 2.37 Output | 0.020547 | 0.020547 | 0.020547 | 0.0 | 0.42 Modify | 0.021376 | 0.021376 | 0.021376 | 0.0 | 0.44 Other | | 0.3564 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8024 -222.48611 -222.48611 3.8533743 -33.119891 30.62433 14.055684 -222.48611 0 8100 -222.48612 -222.48612 0.017598713 0.054922319 -0.012617971 0.010491789 -222.48612 0 8176 -222.48612 -222.48612 0.012129355 0.023807248 -0.0034528034 0.016033619 -222.48612 0 Loop time of 1.52196 on 1 procs for 152 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.486112426 -222.486122728 -222.486122728 Force two-norm initial, final = 0.104457 7.41735e-05 Force max component initial, final = 0.0730187 5.2491e-05 Final line search alpha, max atom move = 1 5.2491e-05 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3513 | 1.3513 | 1.3513 | 0.0 | 88.79 Neigh | 0.024049 | 0.024049 | 0.024049 | 0.0 | 1.58 Comm | 0.087292 | 0.087292 | 0.087292 | 0.0 | 5.74 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.02 Other | | 0.05893 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8176 -222.48184 -222.48184 4.3393993 -33.143847 30.380437 15.781608 -222.48184 0 8200 -222.48185 -222.48185 -0.30751683 0.020456727 -0.57442476 -0.36858247 -222.48185 0 8300 -222.48185 -222.48185 0.00071254387 0.046278454 -0.026857415 -0.017283408 -222.48185 0 8400 -222.48185 -222.48185 0.00089241768 0.016266789 -0.010159538 -0.0034299983 -222.48185 0 8500 -222.48185 -222.48185 -0.0035323552 0.001852552 -0.021983673 0.0095340558 -222.48185 0 8600 -222.48185 -222.48185 -1.8150865e-06 -8.4536182e-06 3.3449513e-06 -3.3659262e-07 -222.48185 0 8700 -222.48185 -222.48185 2.8296919e-07 7.3838639e-07 5.8016354e-07 -4.6964237e-07 -222.48185 0 8800 -222.48185 -222.48185 1.6421106e-09 -3.7784462e-09 1.8514732e-09 6.8533049e-09 -222.48185 0 8855 -222.48185 -222.48185 -4.6311341e-09 -4.4940185e-09 -2.1423355e-09 -7.2570483e-09 -222.48185 0 Loop time of 6.72509 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 = -222.481842023 -222.48185376 -222.48185376 Force two-norm initial, final = 0.105412 2.03222e-11 Force max component initial, final = 0.0730722 1.59995e-11 Final line search alpha, max atom move = 1 1.59995e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0563 | 6.0563 | 6.0563 | 0.0 | 90.06 Neigh | 0.0074019 | 0.0074019 | 0.0074019 | 0.0 | 0.11 Comm | 0.14353 | 0.14353 | 0.14353 | 0.0 | 2.13 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 0.02 Other | | 0.5162 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 8855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8855 -222.47714 -222.47714 4.7678524 -33.151822 30.106375 17.349004 -222.47714 0 8900 -222.47716 -222.47716 0.35362467 0.95741131 -0.33312801 0.43659072 -222.47716 0 9000 -222.47716 -222.47716 0.11968776 -0.1282799 0.1015826 0.38576057 -222.47716 0 9100 -222.47716 -222.47716 0.044706331 0.092896771 0.031101968 0.010120254 -222.47716 0 9200 -222.47716 -222.47716 0.013131453 0.0033339517 0.024485861 0.011574548 -222.47716 0 9300 -222.47716 -222.47716 0.00014847444 0.00065398758 -0.00037508165 0.00016651741 -222.47716 0 9393 -222.47716 -222.47716 -1.1076802e-07 -4.5074436e-07 1.7613692e-07 -5.7696609e-08 -222.47716 0 Loop time of 5.3102 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.477142427 -222.477155669 -222.477155669 Force two-norm initial, final = 0.106306 2.9738e-09 Force max component initial, final = 0.0730905 9.93836e-10 Final line search alpha, max atom move = 1 9.93836e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7443 | 4.7443 | 4.7443 | 0.0 | 89.34 Neigh | 0.082223 | 0.082223 | 0.082223 | 0.0 | 1.55 Comm | 0.089155 | 0.089155 | 0.089155 | 0.0 | 1.68 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.033548 | 0.033548 | 0.033548 | 0.0 | 0.63 Other | | 0.3608 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 8 Dangerous builds = 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 : 9393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9393 -222.47205 -222.47205 5.1747749 -33.073239 29.792468 18.805096 -222.47205 0 9400 -222.47206 -222.47206 0.88057994 0.81528563 0.19139931 1.6350549 -222.47206 0 9500 -222.47206 -222.47206 0.047137247 0.025127199 0.028181238 0.088103305 -222.47206 0 9600 -222.47206 -222.47206 0.0033344549 -0.0050621422 0.032708331 -0.017642824 -222.47206 0 9700 -222.47206 -222.47206 -0.0014105567 -0.0036649108 -0.002646736 0.0020799767 -222.47206 0 9800 -222.47206 -222.47206 0.00018663278 -0.00049755577 -0.00055421797 0.0016116721 -222.47206 0 9900 -222.47206 -222.47206 9.7142396e-10 -1.457843e-08 3.3393452e-08 -1.590075e-08 -222.47206 0 9953 -222.47206 -222.47206 -1.1083057e-08 -3.5638479e-09 -1.2409187e-08 -1.7276136e-08 -222.47206 0 Loop time of 5.51198 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.472048298 -222.472063012 -222.472063012 Force two-norm initial, final = 0.10703 6.137e-11 Force max component initial, final = 0.072918 3.80891e-11 Final line search alpha, max atom move = 1 3.80891e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9994 | 4.9994 | 4.9994 | 0.0 | 90.70 Neigh | 0.045575 | 0.045575 | 0.045575 | 0.0 | 0.83 Comm | 0.11444 | 0.11444 | 0.11444 | 0.0 | 2.08 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.021392 | 0.021392 | 0.021392 | 0.0 | 0.39 Other | | 0.331 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 8 Dangerous builds = 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 : 9953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9953 -222.46659 -222.46659 5.5479365 -32.933619 29.443595 20.133834 -222.46659 0 10000 -222.46661 -222.46661 -0.72344315 -1.4178705 -0.90774314 0.15528422 -222.46661 0 10100 -222.46661 -222.46661 -0.016963944 0.09136969 -0.11565959 -0.026601937 -222.46661 0 10200 -222.46661 -222.46661 0.011034012 -0.023721377 0.019969345 0.036854069 -222.46661 0 10300 -222.46661 -222.46661 9.143819e-05 0.00030457875 0.00031897436 -0.00034923854 -222.46661 0 10400 -222.46661 -222.46661 3.7607921e-08 5.8140912e-08 5.1864119e-08 2.8187322e-09 -222.46661 0 10500 -222.46661 -222.46661 -1.2378469e-08 -2.9878942e-09 -1.2954974e-08 -2.1192538e-08 -222.46661 0 10600 -222.46661 -222.46661 1.1453372e-08 1.4788088e-08 6.0842826e-09 1.3487744e-08 -222.46661 0 10696 -222.46661 -222.46661 -1.3746129e-09 -8.6317348e-10 -1.5223936e-09 -1.7382717e-09 -222.46661 0 Loop time of 7.30153 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.466594211 -222.466610353 -222.466610353 Force two-norm initial, final = 0.107595 7.99776e-12 Force max component initial, final = 0.0726111 3.83245e-12 Final line search alpha, max atom move = 1 3.83245e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.484 | 6.484 | 6.484 | 0.0 | 88.80 Neigh | 0.025403 | 0.025403 | 0.025403 | 0.0 | 0.35 Comm | 0.19052 | 0.19052 | 0.19052 | 0.0 | 2.61 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.0217 | 0.0217 | 0.0217 | 0.0 | 0.30 Other | | 0.5797 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10696 -222.46081 -222.46081 5.8873625 -32.734641 29.061083 21.335646 -222.46081 0 10700 -222.46082 -222.46082 -3.3271762 -28.721142 15.741537 2.9980762 -222.46082 0 10800 -222.46083 -222.46083 0.020508108 -0.29974895 0.50218552 -0.14091225 -222.46083 0 10900 -222.46083 -222.46083 0.047915789 0.10395178 -0.022738115 0.062533706 -222.46083 0 11000 -222.46083 -222.46083 -0.012497363 -0.03784601 -0.010617254 0.010971174 -222.46083 0 11100 -222.46083 -222.46083 -0.015112344 -0.013807846 -0.016389765 -0.01513942 -222.46083 0 11200 -222.46083 -222.46083 -4.0405497e-05 5.9691143e-05 -0.00011762069 -6.3286944e-05 -222.46083 0 11300 -222.46083 -222.46083 -2.7582968e-08 1.044564e-07 2.6510025e-07 -4.5230556e-07 -222.46083 0 11308 -222.46083 -222.46083 -4.401623e-09 -1.7661927e-08 1.1946312e-08 -7.4892547e-09 -222.46083 0 Loop time of 6.03626 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.460814614 -222.460832113 -222.460832113 Force two-norm initial, final = 0.107986 1.57227e-10 Force max component initial, final = 0.0721733 3.89438e-11 Final line search alpha, max atom move = 1 3.89438e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5083 | 5.5083 | 5.5083 | 0.0 | 91.25 Neigh | 0.027906 | 0.027906 | 0.027906 | 0.0 | 0.46 Comm | 0.12485 | 0.12485 | 0.12485 | 0.0 | 2.07 Output | 0.020574 | 0.020574 | 0.020574 | 0.0 | 0.34 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.02 Other | | 0.3534 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 11308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11308 -222.45474 -222.45474 6.1932167 -32.478104 28.646313 22.411441 -222.45474 0 11400 -222.45476 -222.45476 -0.59139814 -0.20878883 -1.2223984 -0.34300715 -222.45476 0 11500 -222.45476 -222.45476 -0.34907997 -0.12679691 -0.46136174 -0.45908127 -222.45476 0 11600 -222.45476 -222.45476 -0.14819798 -0.031543411 -0.088411121 -0.32463941 -222.45476 0 11700 -222.45476 -222.45476 -0.044112158 -0.024379658 -0.040608863 -0.067347953 -222.45476 0 11799 -222.45476 -222.45476 -0.00013234352 0.0054946707 -0.0026375 -0.0032542013 -222.45476 0 Loop time of 4.83928 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 = -222.454743661 -222.45476242 -222.45476242 Force two-norm initial, final = 0.108192 1.52879e-05 Force max component initial, final = 0.0716087 1.21157e-05 Final line search alpha, max atom move = 1 1.21157e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2678 | 4.2678 | 4.2678 | 0.0 | 88.19 Neigh | 0.026621 | 0.026621 | 0.026621 | 0.0 | 0.55 Comm | 0.116 | 0.116 | 0.116 | 0.0 | 2.40 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.017193 | 0.017193 | 0.017193 | 0.0 | 0.36 Other | | 0.4116 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 11799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11799 -222.44842 -222.44842 6.4656579 -32.160418 28.198071 23.359321 -222.44842 0 11800 -222.44842 -222.44842 -7.4410666 -7.7531037 -3.0257419 -11.544354 -222.44842 0 11900 -222.44843 -222.44843 -0.62437652 -2.1876229 0.051114208 0.26337914 -222.44843 0 12000 -222.44843 -222.44843 -0.10569868 0.1251723 0.13852661 -0.58079495 -222.44843 0 12100 -222.44843 -222.44843 -0.10063358 -0.12323027 0.001603771 -0.18027426 -222.44843 0 12200 -222.44843 -222.44843 -0.0006884873 -0.0042973195 0.0020046359 0.00022722171 -222.44843 0 12300 -222.44843 -222.44843 -0.00037731127 -0.00030570712 -0.00027348925 -0.00055273744 -222.44843 0 12400 -222.44843 -222.44843 1.3966899e-07 3.3128054e-06 -1.6913287e-06 -1.2024698e-06 -222.44843 0 12500 -222.44843 -222.44843 -6.2743874e-09 -1.0894525e-08 3.8347986e-08 -4.6276623e-08 -222.44843 0 12600 -222.44843 -222.44843 8.7541612e-09 1.240229e-08 2.6428083e-09 1.1217385e-08 -222.44843 0 12666 -222.44843 -222.44843 -1.1156457e-09 -1.0391531e-09 -1.3220863e-10 -2.1755753e-09 -222.44843 0 Loop time of 8.48758 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.448415081 -222.448434982 -222.448434982 Force two-norm initial, final = 0.108191 5.66584e-12 Force max component initial, final = 0.0709093 4.79679e-12 Final line search alpha, max atom move = 1 4.79679e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7094 | 7.7094 | 7.7094 | 0.0 | 90.83 Neigh | 0.042928 | 0.042928 | 0.042928 | 0.0 | 0.51 Comm | 0.11361 | 0.11361 | 0.11361 | 0.0 | 1.34 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.03836 | 0.03836 | 0.03836 | 0.0 | 0.45 Other | | 0.583 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12666 -222.44186 -222.44186 6.7054884 -31.800016 27.725687 24.190794 -222.44186 0 12700 -222.44188 -222.44188 -0.41260465 -1.5439234 0.33297789 -0.026868443 -222.44188 0 12800 -222.44188 -222.44188 -0.28623238 0.15610678 -1.0678122 0.053008317 -222.44188 0 12900 -222.44188 -222.44188 -0.027119049 0.060163473 0.013243632 -0.15476425 -222.44188 0 13000 -222.44188 -222.44188 0.02097956 -0.032739983 0.073774488 0.021904176 -222.44188 0 13018 -222.44188 -222.44188 -0.010876875 -0.0054582963 -0.016311593 -0.010860737 -222.44188 0 Loop time of 3.50244 on 1 procs for 352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.441862064 -222.441882966 -222.441882966 Force two-norm initial, final = 0.10802 5.71717e-05 Force max component initial, final = 0.0701158 3.59644e-05 Final line search alpha, max atom move = 1 3.59644e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1784 | 3.1784 | 3.1784 | 0.0 | 90.75 Neigh | 0.092745 | 0.092745 | 0.092745 | 0.0 | 2.65 Comm | 0.034089 | 0.034089 | 0.034089 | 0.0 | 0.97 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.02 Other | | 0.1964 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 13018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13018 -222.43512 -222.43512 6.9019449 -31.387918 27.206403 24.887349 -222.43512 0 13100 -222.43514 -222.43514 0.023943601 0.18135315 -0.021283074 -0.088239272 -222.43514 0 13200 -222.43514 -222.43514 0.017364075 -0.016386948 0.032703123 0.03577605 -222.43514 0 13300 -222.43514 -222.43514 0.0040493564 -0.0031738545 0.0053453958 0.0099765279 -222.43514 0 13400 -222.43514 -222.43514 -0.00037993592 0.00028578041 0.00035003543 -0.0017756236 -222.43514 0 13500 -222.43514 -222.43514 2.1954728e-09 9.9538072e-09 -3.0971071e-09 -2.7028189e-10 -222.43514 0 13600 -222.43514 -222.43514 5.9379511e-10 9.2474907e-10 1.3518504e-09 -4.9521414e-10 -222.43514 0 13683 -222.43514 -222.43514 -2.307886e-10 4.8198683e-10 -4.7128351e-10 -7.0306913e-10 -222.43514 0 Loop time of 6.56791 on 1 procs for 665 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.435117145 -222.435138909 -222.435138909 Force two-norm initial, final = 0.107607 2.49483e-12 Force max component initial, final = 0.0692082 1.5502e-12 Final line search alpha, max atom move = 1 1.5502e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8718 | 5.8718 | 5.8718 | 0.0 | 89.40 Neigh | 0.065608 | 0.065608 | 0.065608 | 0.0 | 1.00 Comm | 0.16775 | 0.16775 | 0.16775 | 0.0 | 2.55 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 0.02 Other | | 0.4613 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 13683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13683 -222.42821 -222.42821 7.0884033 -30.915361 26.693287 25.487284 -222.42821 0 13700 -222.42823 -222.42823 4.1811306 -0.84268256 0.11077945 13.275295 -222.42823 0 13800 -222.42823 -222.42823 -0.36590206 -0.014872199 -0.49502557 -0.58780841 -222.42823 0 13900 -222.42823 -222.42823 0.052768028 -0.23367652 0.23619204 0.15578856 -222.42823 0 14000 -222.42823 -222.42823 0.044774467 0.094007367 0.031803957 0.0085120751 -222.42823 0 14100 -222.42823 -222.42823 0.019658423 0.016064915 0.021576284 0.02133407 -222.42823 0 14135 -222.42823 -222.42823 -0.0055161933 0.00065757063 -0.011262027 -0.005944124 -222.42823 0 Loop time of 4.51589 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.428212133 -222.428234595 -222.428234595 Force two-norm initial, final = 0.107038 2.81613e-05 Force max component initial, final = 0.0681674 2.48318e-05 Final line search alpha, max atom move = 1 2.48318e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0016 | 4.0016 | 4.0016 | 0.0 | 88.61 Neigh | 0.054653 | 0.054653 | 0.054653 | 0.0 | 1.21 Comm | 0.037975 | 0.037975 | 0.037975 | 0.0 | 0.84 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.02 Other | | 0.4207 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15580 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15580 Ave neighs/atom = 134.31 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 : 14135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14135 -222.42118 -222.42118 7.227396 -30.40012 26.127547 25.95476 -222.42118 0 14200 -222.4212 -222.4212 -1.4228441 -1.3135232 -2.1194639 -0.8355452 -222.4212 0 14300 -222.4212 -222.4212 0.70000652 1.1875539 0.70806738 0.2043983 -222.4212 0 14400 -222.4212 -222.4212 0.31373916 0.32718528 0.19228102 0.42175118 -222.4212 0 14500 -222.4212 -222.4212 -0.09159528 -0.28558169 -0.48015922 0.49095507 -222.4212 0 14600 -222.4212 -222.4212 -0.024966668 -0.027993489 -0.030928826 -0.015977688 -222.4212 0 14664 -222.4212 -222.4212 -0.0047999281 -0.010478835 0.0016271559 -0.0055481047 -222.4212 0 Loop time of 5.20937 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 = -222.421178011 -222.421201007 -222.421201007 Force two-norm initial, final = 0.106217 2.6789e-05 Force max component initial, final = 0.0670324 2.31075e-05 Final line search alpha, max atom move = 1 2.31075e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7233 | 4.7233 | 4.7233 | 0.0 | 90.67 Neigh | 0.042954 | 0.042954 | 0.042954 | 0.0 | 0.82 Comm | 0.15045 | 0.15045 | 0.15045 | 0.0 | 2.89 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.02 Other | | 0.2915 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14664 -222.41404 -222.41404 7.3423189 -29.851322 25.562361 26.315918 -222.41404 0 14700 -222.41407 -222.41407 -0.79970242 -1.572666 -1.0713716 0.24493034 -222.41407 0 14800 -222.41407 -222.41407 -0.58903108 -0.56614349 -1.0699045 -0.13104521 -222.41407 0 14900 -222.41407 -222.41407 -0.1380679 -0.38271012 0.077080046 -0.10857362 -222.41407 0 15000 -222.41407 -222.41407 -0.065813943 0.043070579 -0.25719622 0.01668381 -222.41407 0 15071 -222.41407 -222.41407 0.00021206204 0.0020317999 8.8432984e-05 -0.0014840468 -222.41407 0 Loop time of 4.00625 on 1 procs for 407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.414044875 -222.414068241 -222.414068241 Force two-norm initial, final = 0.105244 1.31715e-05 Force max component initial, final = 0.0658235 4.48052e-06 Final line search alpha, max atom move = 1 4.48052e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5336 | 3.5336 | 3.5336 | 0.0 | 88.20 Neigh | 0.041923 | 0.041923 | 0.041923 | 0.0 | 1.05 Comm | 0.13746 | 0.13746 | 0.13746 | 0.0 | 3.43 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.037357 | 0.037357 | 0.037357 | 0.0 | 0.93 Other | | 0.2558 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 15071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15071 -222.40684 -222.40684 7.4320569 -29.235672 24.960583 26.57126 -222.40684 0 15100 -222.40686 -222.40686 -0.031081572 -0.12942956 -0.016647061 0.052831902 -222.40686 0 15200 -222.40687 -222.40687 -0.016533121 0.086273163 0.080217839 -0.21609037 -222.40687 0 15300 -222.40687 -222.40687 -0.013266056 -0.020962114 -0.0185487 -0.00028735242 -222.40687 0 15400 -222.40687 -222.40687 0.0011211702 0.006238159 0.0010965016 -0.0039711501 -222.40687 0 15500 -222.40687 -222.40687 -2.3531544e-06 5.5399643e-06 -9.7770652e-06 -2.8223624e-06 -222.40687 0 15600 -222.40687 -222.40687 -2.9839887e-08 2.2001034e-08 1.6367864e-08 -1.2788856e-07 -222.40687 0 15670 -222.40687 -222.40687 5.2962478e-09 6.9189167e-08 -5.1374485e-08 -1.9259387e-09 -222.40687 0 Loop time of 5.93197 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 = -222.406841886 -222.406865458 -222.406865458 Force two-norm initial, final = 0.104024 1.95237e-10 Force max component initial, final = 0.0644671 1.52578e-10 Final line search alpha, max atom move = 1 1.52578e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2546 | 5.2546 | 5.2546 | 0.0 | 88.58 Neigh | 0.02728 | 0.02728 | 0.02728 | 0.0 | 0.46 Comm | 0.12061 | 0.12061 | 0.12061 | 0.0 | 2.03 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.017514 | 0.017514 | 0.017514 | 0.0 | 0.30 Other | | 0.5118 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 18 Dangerous builds = 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 : 15670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15670 -222.3996 -222.3996 7.4879568 -28.593379 24.3394 26.71785 -222.3996 0 15700 -222.39962 -222.39962 -0.47447648 1.1854113 -0.20386872 -2.4049721 -222.39962 0 15800 -222.39962 -222.39962 -0.06679322 -0.1243291 -0.018881239 -0.057169324 -222.39962 0 15900 -222.39962 -222.39962 -0.013701476 0.00067205961 -0.021942965 -0.019833522 -222.39962 0 16000 -222.39962 -222.39962 -9.9707145e-05 -0.00011327702 -9.8337821e-05 -8.7506594e-05 -222.39962 0 16100 -222.39962 -222.39962 -1.3048185e-09 8.2818405e-08 7.261264e-08 -1.593455e-07 -222.39962 0 16105 -222.39962 -222.39962 4.0804849e-09 3.1870685e-09 4.581072e-09 4.4733142e-09 -222.39962 0 Loop time of 4.32963 on 1 procs for 435 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.399597232 -222.399620832 -222.399620832 Force two-norm initial, final = 0.102624 2.3518e-11 Force max component initial, final = 0.0630519 1.01016e-11 Final line search alpha, max atom move = 1 1.01016e-11 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7808 | 3.7808 | 3.7808 | 0.0 | 87.32 Neigh | 0.064311 | 0.064311 | 0.064311 | 0.0 | 1.49 Comm | 0.19559 | 0.19559 | 0.19559 | 0.0 | 4.52 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.02 Other | | 0.2879 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16105 -222.39234 -222.39234 7.5163944 -27.910039 23.698869 26.760353 -222.39234 0 16200 -222.39236 -222.39236 -0.06603174 0.80326029 0.32207778 -1.3234333 -222.39236 0 16300 -222.39236 -222.39236 0.038573795 0.62297708 -0.11771434 -0.38954136 -222.39236 0 16400 -222.39236 -222.39236 0.047990769 0.16672784 -0.045272399 0.022516872 -222.39236 0 16484 -222.39236 -222.39236 -0.001770716 -0.0068748107 -0.0022152701 0.0037779328 -222.39236 0 Loop time of 3.78662 on 1 procs for 379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.39233804 -222.392361511 -222.392361511 Force two-norm initial, final = 0.101024 3.82944e-05 Force max component initial, final = 0.0615462 1.51611e-05 Final line search alpha, max atom move = 1 1.51611e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4239 | 3.4239 | 3.4239 | 0.0 | 90.42 Neigh | 0.061555 | 0.061555 | 0.061555 | 0.0 | 1.63 Comm | 0.096106 | 0.096106 | 0.096106 | 0.0 | 2.54 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.02 Other | | 0.2042 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16484 -222.38509 -222.38509 7.5163436 -27.196589 23.037972 26.707648 -222.38509 0 16500 -222.38511 -222.38511 3.7887532 -2.0068978 -0.32640462 13.699562 -222.38511 0 16600 -222.38511 -222.38511 0.50097039 -0.38635245 2.0714088 -0.18214517 -222.38511 0 16700 -222.38511 -222.38511 0.13142109 -0.13450489 0.66607466 -0.13730651 -222.38511 0 16800 -222.38511 -222.38511 -0.096057026 -0.10315778 0.0035756035 -0.1885889 -222.38511 0 16900 -222.38511 -222.38511 0.0011496004 0.0014170713 -0.00097565338 0.0030073831 -222.38511 0 17000 -222.38511 -222.38511 0.00087912732 0.0015666252 0.001334915 -0.00026415831 -222.38511 0 17100 -222.38511 -222.38511 1.2054343e-07 6.3284389e-07 -5.1214705e-07 2.4093345e-07 -222.38511 0 17200 -222.38511 -222.38511 -4.1904619e-09 -4.175621e-08 -4.0230901e-08 6.9415725e-08 -222.38511 0 17300 -222.38511 -222.38511 4.2951881e-10 -9.4244896e-12 2.8270857e-09 -1.5291048e-09 -222.38511 0 17344 -222.38511 -222.38511 8.9038306e-10 2.2252488e-10 1.2394284e-09 1.2091959e-09 -222.38511 0 Loop time of 8.44737 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.385090408 -222.385113605 -222.385113605 Force two-norm initial, final = 0.0992473 4.90276e-12 Force max component initial, final = 0.059974 2.73315e-12 Final line search alpha, max atom move = 1 2.73315e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7065 | 7.7065 | 7.7065 | 0.0 | 91.23 Neigh | 0.067564 | 0.067564 | 0.067564 | 0.0 | 0.80 Comm | 0.11347 | 0.11347 | 0.11347 | 0.0 | 1.34 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.022039 | 0.022039 | 0.022039 | 0.0 | 0.26 Other | | 0.5375 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17344 -222.37788 -222.37788 7.4941007 -26.434401 22.364598 26.552106 -222.37788 0 17400 -222.3779 -222.3779 -1.2673006 0.31824603 -2.0610342 -2.0591138 -222.3779 0 17500 -222.3779 -222.3779 -0.084773306 -1.0157064 0.58608072 0.17530576 -222.3779 0 17600 -222.3779 -222.3779 -0.021092091 0.018048115 -0.16135487 0.080030481 -222.3779 0 17700 -222.3779 -222.3779 0.10940987 -0.088518194 0.39498447 0.021763348 -222.3779 0 17800 -222.3779 -222.3779 -4.2465538e-05 -3.638968e-05 -0.00011313371 2.212678e-05 -222.3779 0 17900 -222.3779 -222.3779 -5.9512462e-05 -8.0845567e-05 6.8686705e-05 -0.00016637853 -222.3779 0 18000 -222.3779 -222.3779 1.5094228e-08 3.2701821e-08 1.1748354e-08 8.3250909e-10 -222.3779 0 18098 -222.3779 -222.3779 -1.1092635e-09 -1.0558537e-09 -5.960964e-10 -1.6758405e-09 -222.3779 0 Loop time of 7.46512 on 1 procs for 754 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.377879371 -222.377902139 -222.377902139 Force two-norm initial, final = 0.0972613 4.93908e-12 Force max component initial, final = 0.0585538 3.69559e-12 Final line search alpha, max atom move = 1 3.69559e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7376 | 6.7376 | 6.7376 | 0.0 | 90.25 Neigh | 0.029117 | 0.029117 | 0.029117 | 0.0 | 0.39 Comm | 0.18733 | 0.18733 | 0.18733 | 0.0 | 2.51 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.042117 | 0.042117 | 0.042117 | 0.0 | 0.56 Other | | 0.4687 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18098 -222.37076 -222.37076 21.164331 -6.5394049 38.583267 31.449132 -222.37076 0 18100 -222.37076 -222.37076 -1.5485962 2.2250442 -2.478201 -4.3926319 -222.37076 0 18200 -222.37079 -222.37079 -1.0529865 -1.6900066 0.99217728 -2.4611301 -222.37079 0 18300 -222.37079 -222.37079 -0.043691315 -0.5632683 0.19011444 0.24207992 -222.37079 0 18400 -222.37079 -222.37079 0.013917623 0.027022517 0.11142859 -0.096698238 -222.37079 0 18500 -222.37079 -222.37079 -0.0043571276 0.010659236 0.011916012 -0.035646631 -222.37079 0 18600 -222.37079 -222.37079 -0.0026324745 -0.0031500896 -0.0037863999 -0.00096093411 -222.37079 0 18700 -222.37079 -222.37079 -0.0012448334 -0.00066047192 -0.0004997492 -0.0025742791 -222.37079 0 18800 -222.37079 -222.37079 -0.00024373898 0.00040506531 -0.00066673819 -0.00046954407 -222.37079 0 18900 -222.37079 -222.37079 -2.8393325e-05 -4.2336276e-05 -3.7566729e-05 -5.2769698e-06 -222.37079 0 19000 -222.37079 -222.37079 1.6313525e-07 6.5095099e-08 1.5358572e-07 2.7072493e-07 -222.37079 0 19089 -222.37079 -222.37079 -1.3148566e-10 -3.977476e-10 5.0942514e-10 -5.0613451e-10 -222.37079 0 Loop time of 9.82745 on 1 procs for 991 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.370757014 -222.370788619 -222.370788619 Force two-norm initial, final = 0.112006 3.105e-12 Force max component initial, final = 0.085087 1.12343e-12 Final line search alpha, max atom move = 1 1.12343e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9147 | 8.9147 | 8.9147 | 0.0 | 90.71 Neigh | 0.047752 | 0.047752 | 0.047752 | 0.0 | 0.49 Comm | 0.098281 | 0.098281 | 0.098281 | 0.0 | 1.00 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0020034 | 0.0020034 | 0.0020034 | 0.0 | 0.02 Other | | 0.7643 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 19089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19089 -222.36386 -222.36386 7.1684163 -25.003623 20.645505 25.863367 -222.36386 0 19100 -222.36387 -222.36387 2.3944612 8.2200945 0.055873024 -1.092584 -222.36387 0 19200 -222.36388 -222.36388 -0.24854873 -0.10976355 -0.28964232 -0.34624033 -222.36388 0 19300 -222.36388 -222.36388 -0.24922399 -0.20125815 -0.2473041 -0.29910973 -222.36388 0 19400 -222.36388 -222.36388 -0.0074973819 -0.015094044 -0.0046862862 -0.0027118158 -222.36388 0 19500 -222.36388 -222.36388 -0.024966161 -0.011815141 -0.036991054 -0.02609229 -222.36388 0 19600 -222.36388 -222.36388 0.00083732854 -0.00071370141 0.0017697153 0.0014559717 -222.36388 0 19700 -222.36388 -222.36388 8.5139403e-06 0.00011972227 9.9423373e-05 -0.00019360382 -222.36388 0 19800 -222.36388 -222.36388 -3.1171365e-06 -3.2642199e-06 -2.8971011e-06 -3.1900886e-06 -222.36388 0 19807 -222.36388 -222.36388 -2.6324736e-08 2.0758205e-06 -2.4346922e-06 2.7989743e-07 -222.36388 0 Loop time of 7.15875 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.363857576 -222.36387894 -222.36387894 Force two-norm initial, final = 0.0925029 2.55343e-08 Force max component initial, final = 0.0570389 7.50868e-09 Final line search alpha, max atom move = 1 7.50868e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4055 | 6.4055 | 6.4055 | 0.0 | 89.48 Neigh | 0.0073729 | 0.0073729 | 0.0073729 | 0.0 | 0.10 Comm | 0.20213 | 0.20213 | 0.20213 | 0.0 | 2.82 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.042109 | 0.042109 | 0.042109 | 0.0 | 0.59 Other | | 0.5014 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 19807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19807 -222.35705 -222.35705 7.0762021 -24.155164 19.932603 25.451168 -222.35705 0 19900 -222.35707 -222.35707 0.046622364 -0.14199173 -0.14297755 0.42483637 -222.35707 0 20000 -222.35707 -222.35707 0.053081649 0.11298927 0.043432323 0.0028233564 -222.35707 0 20100 -222.35707 -222.35707 0.0006189493 -0.0022650369 0.0046897194 -0.0005678347 -222.35707 0 20200 -222.35707 -222.35707 0.0015000739 -0.0083913718 0.010142927 0.0027486669 -222.35707 0 20212 -222.35707 -222.35707 -0.0077344049 -0.0071796612 -0.0072641486 -0.0087594049 -222.35707 0 Loop time of 4.04955 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.357051123 -222.357071697 -222.357071697 Force two-norm initial, final = 0.0900237 2.96961e-05 Force max component initial, final = 0.0561308 1.93181e-05 Final line search alpha, max atom move = 1 1.93181e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5417 | 3.5417 | 3.5417 | 0.0 | 87.46 Neigh | 0.072283 | 0.072283 | 0.072283 | 0.0 | 1.78 Comm | 0.11769 | 0.11769 | 0.11769 | 0.0 | 2.91 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.03746 | 0.03746 | 0.03746 | 0.0 | 0.93 Other | | 0.2803 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 20212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20212 -222.35059 -222.35059 34.166957 3.1813861 34.082369 65.237117 -222.35059 0 20300 -222.35068 -222.35068 0.2936961 1.6451822 0.69486655 -1.4589604 -222.35068 0 20400 -222.35068 -222.35068 -0.47532314 0.037465348 -0.6031109 -0.86032386 -222.35068 0 20500 -222.35068 -222.35068 0.061970601 0.16370142 0.22182924 -0.19961886 -222.35068 0 20600 -222.35068 -222.35068 -0.042041791 0.11877754 -0.15924242 -0.085660489 -222.35068 0 20700 -222.35068 -222.35068 0.016066411 0.019798794 0.012562228 0.01583821 -222.35068 0 20800 -222.35068 -222.35068 4.7379284e-05 0.0015239518 -0.0022350221 0.00085320817 -222.35068 0 20900 -222.35068 -222.35068 -1.8342924e-05 -2.3698922e-05 -1.0201064e-05 -2.1128785e-05 -222.35068 0 20917 -222.35068 -222.35068 2.7474452e-08 5.4924424e-07 -4.0569894e-07 -6.1121936e-08 -222.35068 0 Loop time of 7.05141 on 1 procs for 705 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.350594535 -222.350683488 -222.350683488 Force two-norm initial, final = 0.163809 2.07461e-08 Force max component initial, final = 0.143879 4.36062e-09 Final line search alpha, max atom move = 1 4.36062e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2453 | 6.2453 | 6.2453 | 0.0 | 88.57 Neigh | 0.15963 | 0.15963 | 0.15963 | 0.0 | 2.26 Comm | 0.22317 | 0.22317 | 0.22317 | 0.0 | 3.16 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0013604 | 0.0013604 | 0.0013604 | 0.0 | 0.02 Other | | 0.4216 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 20917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20917 -222.34452 -222.34452 20.077799 -3.4692442 34.907765 28.794877 -222.34452 0 21000 -222.34454 -222.34454 0.30467822 -0.2405147 0.41163682 0.74291254 -222.34454 0 21100 -222.34454 -222.34454 -0.12039079 0.31620895 -0.62605835 -0.051322964 -222.34454 0 21200 -222.34454 -222.34454 -0.16232614 -0.33747056 -0.28281593 0.13330808 -222.34454 0 21300 -222.34454 -222.34454 -0.00033226602 7.4973381e-05 -0.00028586229 -0.00078590915 -222.34454 0 21400 -222.34454 -222.34454 -0.00010577287 0.00024838511 -0.00037010303 -0.00019560068 -222.34454 0 21500 -222.34454 -222.34454 9.2824005e-08 1.4283426e-05 -6.0358455e-06 -7.9691085e-06 -222.34454 0 21600 -222.34454 -222.34454 -7.8915932e-08 -2.7015694e-07 7.7869617e-07 -7.4528703e-07 -222.34454 0 21700 -222.34454 -222.34454 -2.5604478e-09 5.3337171e-09 -2.139108e-08 8.3760198e-09 -222.34454 0 21760 -222.34454 -222.34454 -1.1715305e-09 -3.9668629e-09 -2.2906829e-09 2.7429542e-09 -222.34454 0 Loop time of 8.33117 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.344516443 -222.344543895 -222.344543895 Force two-norm initial, final = 0.10136 2.38073e-11 Force max component initial, final = 0.0769943 8.75007e-12 Final line search alpha, max atom move = 1 8.75007e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.619 | 7.619 | 7.619 | 0.0 | 91.45 Neigh | 0.049292 | 0.049292 | 0.049292 | 0.0 | 0.59 Comm | 0.1704 | 0.1704 | 0.1704 | 0.0 | 2.05 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0016718 | 0.0016718 | 0.0016718 | 0.0 | 0.02 Other | | 0.4906 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 21760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21760 -222.33858 -222.33858 6.1233044 -21.705982 17.112185 22.96371 -222.33858 0 21800 -222.33859 -222.33859 0.18116359 1.1886696 0.25592908 -0.90110786 -222.33859 0 21900 -222.33859 -222.33859 -0.036763373 0.075286854 0.052601752 -0.23817872 -222.33859 0 22000 -222.33859 -222.33859 0.0047610711 -0.01238441 0.012904762 0.013762861 -222.33859 0 22100 -222.33859 -222.33859 0.00027704587 0.00043058761 0.00023157328 0.00016897673 -222.33859 0 22200 -222.33859 -222.33859 -1.3405822e-06 1.8661949e-07 8.1838925e-07 -5.0267552e-06 -222.33859 0 22282 -222.33859 -222.33859 -6.9680524e-10 -1.826426e-09 2.2007367e-10 -4.8406336e-10 -222.33859 0 Loop time of 5.15958 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 = -222.338576207 -222.338593223 -222.338593223 Force two-norm initial, final = 0.0802276 6.27094e-12 Force max component initial, final = 0.0506524 4.02885e-12 Final line search alpha, max atom move = 1 4.02885e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6375 | 4.6375 | 4.6375 | 0.0 | 89.88 Neigh | 0.044314 | 0.044314 | 0.044314 | 0.0 | 0.86 Comm | 0.10094 | 0.10094 | 0.10094 | 0.0 | 1.96 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.02 Other | | 0.3756 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 22282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22282 -222.3328 -222.3328 5.9583458 -20.76469 16.369434 22.270293 -222.3328 0 22300 -222.33281 -222.33281 0.067609503 -0.48825358 1.0358757 -0.34479366 -222.33281 0 22400 -222.33281 -222.33281 0.34308078 0.32017839 0.28713011 0.42193385 -222.33281 0 22500 -222.33281 -222.33281 0.064711768 -0.0050867697 0.073463701 0.12575837 -222.33281 0 22600 -222.33281 -222.33281 1.5194795e-05 0.01438321 -0.0015502776 -0.012787348 -222.33281 0 22700 -222.33281 -222.33281 -0.0036446256 -0.00081443045 -0.0030317687 -0.0070876777 -222.33281 0 22768 -222.33281 -222.33281 -2.7296057e-05 -3.4094373e-05 -1.818541e-05 -2.9608388e-05 -222.33281 0 Loop time of 4.84503 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 = -222.332798417 -222.332814363 -222.332814363 Force two-norm initial, final = 0.0771957 1.14207e-07 Force max component initial, final = 0.0491236 7.52086e-08 Final line search alpha, max atom move = 1 7.52086e-08 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2655 | 4.2655 | 4.2655 | 0.0 | 88.04 Neigh | 0.025034 | 0.025034 | 0.025034 | 0.0 | 0.52 Comm | 0.16116 | 0.16116 | 0.16116 | 0.0 | 3.33 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.021328 | 0.021328 | 0.021328 | 0.0 | 0.44 Other | | 0.3719 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 22768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22768 -222.32721 -222.32721 5.7758854 -19.802523 15.617674 21.512505 -222.32721 0 22800 -222.32722 -222.32722 -0.042606108 0.29418231 -0.14352975 -0.27847089 -222.32722 0 22900 -222.32722 -222.32722 0.42953772 0.3303446 0.11700792 0.84126064 -222.32722 0 23000 -222.32722 -222.32722 0.010730566 0.001066858 0.0030201581 0.028104683 -222.32722 0 23100 -222.32722 -222.32722 -0.0053710283 -0.0059906676 -0.0058208981 -0.0043015192 -222.32722 0 23200 -222.32722 -222.32722 2.1836617e-08 -1.4390605e-06 1.5647896e-06 -6.0219261e-08 -222.32722 0 23300 -222.32722 -222.32722 -5.4223651e-08 -6.9722981e-08 -3.8140195e-08 -5.4807776e-08 -222.32722 0 23400 -222.32722 -222.32722 -2.1028598e-09 -2.3768869e-09 -5.993807e-09 2.0621145e-09 -222.32722 0 23482 -222.32722 -222.32722 1.9693682e-10 1.8542543e-10 1.4762903e-09 -1.0709053e-09 -222.32722 0 Loop time of 7.09233 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.327208969 -222.327223801 -222.327223801 Force two-norm initial, final = 0.0740349 4.33461e-12 Force max component initial, final = 0.0474528 3.25641e-12 Final line search alpha, max atom move = 1 3.25641e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4644 | 6.4644 | 6.4644 | 0.0 | 91.15 Neigh | 0.045583 | 0.045583 | 0.045583 | 0.0 | 0.64 Comm | 0.12474 | 0.12474 | 0.12474 | 0.0 | 1.76 Output | 0.020547 | 0.020547 | 0.020547 | 0.0 | 0.29 Modify | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 0.02 Other | | 0.4356 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 23482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23482 -222.32182 -222.32182 5.5770218 -18.820888 14.857757 20.694196 -222.32182 0 23500 -222.32184 -222.32184 0.26834521 0.39990756 0.4499283 -0.044800242 -222.32184 0 23600 -222.32184 -222.32184 0.015096445 -0.047475426 -0.042408138 0.1351729 -222.32184 0 23700 -222.32184 -222.32184 0.00091589956 -0.00031455949 -0.00015969724 0.0032219554 -222.32184 0 23771 -222.32184 -222.32184 -0.00023951701 0.0047455013 -0.0061262552 0.00066220286 -222.32184 0 Loop time of 2.92006 on 1 procs for 289 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.321823322 -222.321837008 -222.321837008 Force two-norm initial, final = 0.0707525 1.74286e-05 Force max component initial, final = 0.0456484 1.35136e-05 Final line search alpha, max atom move = 1 1.35136e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.729 | 2.729 | 2.729 | 0.0 | 93.46 Neigh | 0.067304 | 0.067304 | 0.067304 | 0.0 | 2.30 Comm | 0.02734 | 0.02734 | 0.02734 | 0.0 | 0.94 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.00 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.02 Other | | 0.09579 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 23771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23771 -222.31673 -222.31673 32.773831 8.6759072 29.105715 60.53987 -222.31673 0 23800 -222.31679 -222.31679 -1.1173902 -1.5706423 -0.68902116 -1.092507 -222.31679 0 23900 -222.31681 -222.31681 -0.053353222 0.14655542 0.14487754 -0.45149262 -222.31681 0 24000 -222.31681 -222.31681 -0.033142966 0.78950522 -0.65092414 -0.23800998 -222.31681 0 24100 -222.31681 -222.31681 -0.030896155 -0.095731953 -0.049389521 0.052433009 -222.31681 0 24200 -222.31681 -222.31681 -0.0094927493 0.003578452 -0.010359494 -0.021697206 -222.31681 0 24300 -222.31681 -222.31681 -0.00028357267 -0.00030567802 -0.00017168312 -0.00037335688 -222.31681 0 24400 -222.31681 -222.31681 -1.1017999e-06 -7.3654006e-06 -1.265978e-05 1.6719781e-05 -222.31681 0 24492 -222.31681 -222.31681 8.4140143e-08 9.126624e-08 9.1454531e-08 6.9699659e-08 -222.31681 0 Loop time of 7.18113 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 = -222.316726795 -222.31680754 -222.31680754 Force two-norm initial, final = 0.150617 4.04681e-10 Force max component initial, final = 0.133544 2.01751e-10 Final line search alpha, max atom move = 1 2.01751e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4801 | 6.4801 | 6.4801 | 0.0 | 90.24 Neigh | 0.055874 | 0.055874 | 0.055874 | 0.0 | 0.78 Comm | 0.12945 | 0.12945 | 0.12945 | 0.0 | 1.80 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0014603 | 0.0014603 | 0.0014603 | 0.0 | 0.02 Other | | 0.514 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 24492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24492 -222.31214 -222.31214 4.7818381 -16.88423 13.023548 18.206197 -222.31214 0 24500 -222.31214 -222.31214 -0.36968601 -1.5638821 -2.0157093 2.4705334 -222.31214 0 24600 -222.31215 -222.31215 -0.0090291572 -0.14345238 0.11012713 0.0062377759 -222.31215 0 24700 -222.31215 -222.31215 -0.043914902 -0.12517301 0.030253026 -0.036824722 -222.31215 0 24800 -222.31215 -222.31215 0.013490745 -0.0200098 0.061643273 -0.0011612365 -222.31215 0 24900 -222.31215 -222.31215 -2.3205753e-05 -2.4705608e-05 -2.0959499e-05 -2.3952151e-05 -222.31215 0 25000 -222.31215 -222.31215 -6.9298725e-09 -1.5547508e-08 1.0682881e-08 -1.592499e-08 -222.31215 0 25024 -222.31215 -222.31215 8.888211e-09 7.2946402e-09 8.563639e-09 1.0806354e-08 -222.31215 0 Loop time of 5.18499 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 = -222.312136228 -222.312147117 -222.312147117 Force two-norm initial, final = 0.0626626 3.6851e-11 Force max component initial, final = 0.0401639 2.38392e-11 Final line search alpha, max atom move = 1 2.38392e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6111 | 4.6111 | 4.6111 | 0.0 | 88.93 Neigh | 0.03767 | 0.03767 | 0.03767 | 0.0 | 0.73 Comm | 0.10129 | 0.10129 | 0.10129 | 0.0 | 1.95 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.02 Other | | 0.4336 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 25024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25024 -222.30772 -222.30772 4.5442676 -15.859604 12.251345 17.241062 -222.30772 0 25100 -222.30773 -222.30773 0.026513449 0.20588899 -0.02114227 -0.10520637 -222.30773 0 25200 -222.30773 -222.30773 -0.0011182891 0.0015190622 0.091199132 -0.096073062 -222.30773 0 25300 -222.30773 -222.30773 -0.0095830297 -0.040632856 0.0068015348 0.0050822323 -222.30773 0 25400 -222.30773 -222.30773 -0.0013806354 -0.00098996331 -0.0012641569 -0.0018877861 -222.30773 0 25500 -222.30773 -222.30773 -2.7839254e-06 -2.8306166e-06 -2.5997157e-06 -2.921444e-06 -222.30773 0 25517 -222.30773 -222.30773 5.3597885e-09 -4.4910886e-08 3.5620346e-08 2.5369905e-08 -222.30773 0 Loop time of 4.83185 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.307716712 -222.307726473 -222.307726473 Force two-norm initial, final = 0.0590902 2.45795e-10 Force max component initial, final = 0.0380352 9.90807e-11 Final line search alpha, max atom move = 1 9.90807e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4118 | 4.4118 | 4.4118 | 0.0 | 91.31 Neigh | 0.028871 | 0.028871 | 0.028871 | 0.0 | 0.60 Comm | 0.16918 | 0.16918 | 0.16918 | 0.0 | 3.50 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.041649 | 0.041649 | 0.041649 | 0.0 | 0.86 Other | | 0.1802 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 25517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25517 -222.30355 -222.30355 4.294172 -14.820911 11.473528 16.229898 -222.30355 0 25600 -222.30356 -222.30356 0.02820315 -0.09237546 -0.011496034 0.18848095 -222.30356 0 25700 -222.30356 -222.30356 0.078857105 0.01988063 0.18494025 0.031750435 -222.30356 0 25800 -222.30356 -222.30356 -0.0010811493 0.0014583478 -0.00081265316 -0.0038891425 -222.30356 0 25838 -222.30356 -222.30356 0.0013493081 0.0039924446 0.00028903939 -0.00023355958 -222.30356 0 Loop time of 3.15211 on 1 procs for 321 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.303548595 -222.303557247 -222.303557247 Force two-norm initial, final = 0.0554254 8.90792e-06 Force max component initial, final = 0.0358049 8.80806e-06 Final line search alpha, max atom move = 1 8.80806e-06 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7773 | 2.7773 | 2.7773 | 0.0 | 88.11 Neigh | 0.042874 | 0.042874 | 0.042874 | 0.0 | 1.36 Comm | 0.093784 | 0.093784 | 0.093784 | 0.0 | 2.98 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.021064 | 0.021064 | 0.021064 | 0.0 | 0.67 Other | | 0.217 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 25838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25838 -222.29964 -222.29964 4.033847 -13.765383 10.690958 15.175965 -222.29964 0 25900 -222.29965 -222.29965 0.14860314 -0.016082718 0.44278183 0.019110315 -222.29965 0 26000 -222.29965 -222.29965 0.134911 0.43441856 -0.11670389 0.087018329 -222.29965 0 26100 -222.29965 -222.29965 0.014944764 -0.064207576 0.02165178 0.087390086 -222.29965 0 26200 -222.29965 -222.29965 0.22660099 0.2681771 0.16494392 0.24668195 -222.29965 0 26300 -222.29965 -222.29965 0.00031749905 -0.00040157986 0.001795696 -0.00044161901 -222.29965 0 26381 -222.29965 -222.29965 -1.9645795e-06 -2.3516945e-06 -1.7547586e-06 -1.7872855e-06 -222.29965 0 Loop time of 5.38413 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.299642603 -222.299650177 -222.299650177 Force two-norm initial, final = 0.05167 1.11823e-08 Force max component initial, final = 0.0334802 5.18831e-09 Final line search alpha, max atom move = 1 5.18831e-09 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8933 | 4.8933 | 4.8933 | 0.0 | 90.88 Neigh | 0.02545 | 0.02545 | 0.02545 | 0.0 | 0.47 Comm | 0.093726 | 0.093726 | 0.093726 | 0.0 | 1.74 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.02 Other | | 0.3704 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26381 -222.29601 -222.29601 3.7601811 -12.706195 9.9033169 14.083422 -222.29601 0 26400 -222.29601 -222.29601 -0.84885156 -1.3947773 0.50407381 -1.6558512 -222.29601 0 26500 -222.29602 -222.29602 -0.0073377913 -0.014778674 -0.0055997584 -0.0016349412 -222.29602 0 26600 -222.29602 -222.29602 -0.018713145 0.002540527 -0.085293868 0.026613906 -222.29602 0 26700 -222.29602 -222.29602 -0.0011590478 -0.0035732767 0.00098473485 -0.00088860162 -222.29602 0 26800 -222.29602 -222.29602 0.00030807524 0.00045929757 0.00041998629 4.494186e-05 -222.29602 0 26900 -222.29602 -222.29602 -8.4115024e-09 -1.0750577e-08 -2.333164e-09 -1.2150766e-08 -222.29602 0 27000 -222.29602 -222.29602 -5.2397328e-10 -2.3446745e-09 3.9683907e-09 -3.1956361e-09 -222.29602 0 27061 -222.29602 -222.29602 1.6901428e-09 7.8012038e-10 1.1118125e-09 3.1784956e-09 -222.29602 0 Loop time of 6.74135 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 = -222.29600857 -222.296015109 -222.296015109 Force two-norm initial, final = 0.0478468 7.87808e-12 Force max component initial, final = 0.0310702 7.01221e-12 Final line search alpha, max atom move = 1 7.01221e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2171 | 6.2171 | 6.2171 | 0.0 | 92.22 Neigh | 0.0049827 | 0.0049827 | 0.0049827 | 0.0 | 0.07 Comm | 0.14747 | 0.14747 | 0.14747 | 0.0 | 2.19 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0013943 | 0.0013943 | 0.0013943 | 0.0 | 0.02 Other | | 0.3702 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27061 -222.29266 -222.29266 3.478145 -11.632488 9.1119712 12.954952 -222.29266 0 27100 -222.29266 -222.29266 -0.84748731 0.72003757 -2.0742801 -1.1882194 -222.29266 0 27200 -222.29266 -222.29266 -0.0015423774 0.025246384 -0.016528985 -0.013344531 -222.29266 0 27269 -222.29266 -222.29266 -0.0066969432 -0.0044910318 -0.0011645949 -0.014435203 -222.29266 0 Loop time of 2.09475 on 1 procs for 208 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.292655468 -222.292661022 -222.292661022 Force two-norm initial, final = 0.043947 4.59766e-05 Force max component initial, final = 0.0285809 3.18464e-05 Final line search alpha, max atom move = 1 3.18464e-05 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9091 | 1.9091 | 1.9091 | 0.0 | 91.13 Neigh | 0.025381 | 0.025381 | 0.025381 | 0.0 | 1.21 Comm | 0.044916 | 0.044916 | 0.044916 | 0.0 | 2.14 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.02 Other | | 0.1149 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27269 -222.28959 -222.28959 3.1805946 -10.553847 8.3159363 11.779694 -222.28959 0 27300 -222.2896 -222.2896 -0.00094578011 0.3951469 0.38785766 -0.7858419 -222.2896 0 27400 -222.2896 -222.2896 -0.20794293 -0.42177963 -0.051900703 -0.15014846 -222.2896 0 27500 -222.2896 -222.2896 0.037903962 0.041211121 0.083000458 -0.010499691 -222.2896 0 27600 -222.2896 -222.2896 -0.026594715 -0.015787392 -0.05095761 -0.013039142 -222.2896 0 27643 -222.2896 -222.2896 0.0096047696 0.0094082242 0.026221885 -0.0068157999 -222.2896 0 Loop time of 3.71979 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.289591418 -222.289596048 -222.289596048 Force two-norm initial, final = 0.0399668 6.66522e-05 Force max component initial, final = 0.0259883 5.78505e-05 Final line search alpha, max atom move = 1 5.78505e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3818 | 3.3818 | 3.3818 | 0.0 | 90.91 Neigh | 0.0051 | 0.0051 | 0.0051 | 0.0 | 0.14 Comm | 0.10796 | 0.10796 | 0.10796 | 0.0 | 2.90 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.00 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.02 Other | | 0.2241 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27643 -222.28682 -222.28682 2.8981316 -9.4484787 7.545401 10.597472 -222.28682 0 27700 -222.28683 -222.28683 0.2174818 0.33223893 0.49040757 -0.17020109 -222.28683 0 27800 -222.28683 -222.28683 -0.052379345 -0.037163173 -0.084670951 -0.035303911 -222.28683 0 27900 -222.28683 -222.28683 0.082884714 0.073385099 0.048693453 0.12657559 -222.28683 0 28000 -222.28683 -222.28683 -0.0014842453 0.0048288664 0.0026985993 -0.011980201 -222.28683 0 28100 -222.28683 -222.28683 -1.8548995e-05 -9.9771832e-05 5.3627126e-05 -9.5022801e-06 -222.28683 0 28135 -222.28683 -222.28683 3.5190607e-05 5.7278214e-05 5.8368731e-05 -1.0075124e-05 -222.28683 0 Loop time of 4.89593 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 = -222.286823699 -222.286827481 -222.286827481 Force two-norm initial, final = 0.0359659 1.87439e-07 Force max component initial, final = 0.0233803 1.28774e-07 Final line search alpha, max atom move = 1 1.28774e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.353 | 4.353 | 4.353 | 0.0 | 88.91 Neigh | 0.024162 | 0.024162 | 0.024162 | 0.0 | 0.49 Comm | 0.14074 | 0.14074 | 0.14074 | 0.0 | 2.87 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.02 Other | | 0.3769 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28135 -222.28436 -222.28436 2.5827487 -8.3589733 6.7186243 9.388595 -222.28436 0 28200 -222.28436 -222.28436 -0.27796516 -0.28250616 -0.94296099 0.39157165 -222.28436 0 28300 -222.28436 -222.28436 0.052423426 0.063114932 0.069339996 0.02481535 -222.28436 0 28400 -222.28436 -222.28436 -0.013732429 -0.027774676 -0.026015976 0.012593366 -222.28436 0 28500 -222.28436 -222.28436 0.00019596968 -0.00013742944 0.0004243686 0.00030096986 -222.28436 0 28600 -222.28436 -222.28436 1.2870416e-05 -2.8206449e-05 -5.7429708e-05 0.00012424741 -222.28436 0 28700 -222.28436 -222.28436 9.1921207e-07 5.3296765e-07 6.7905148e-07 1.5456171e-06 -222.28436 0 28800 -222.28436 -222.28436 -5.0727617e-09 -6.0925287e-10 -1.0328971e-08 -4.2800616e-09 -222.28436 0 28900 -222.28436 -222.28436 -6.1683997e-10 -5.0820497e-09 -3.8154168e-11 3.2696839e-09 -222.28436 0 28918 -222.28436 -222.28436 1.4412169e-09 -1.8109989e-09 1.2435137e-09 4.8911358e-09 -222.28436 0 Loop time of 7.76354 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.284358802 -222.2843618 -222.2843618 Force two-norm initial, final = 0.0318894 1.48422e-11 Force max component initial, final = 0.0207134 1.07909e-11 Final line search alpha, max atom move = 1 1.07909e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0825 | 7.0825 | 7.0825 | 0.0 | 91.23 Neigh | 0.0025451 | 0.0025451 | 0.0025451 | 0.0 | 0.03 Comm | 0.14677 | 0.14677 | 0.14677 | 0.0 | 1.89 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0016196 | 0.0016196 | 0.0016196 | 0.0 | 0.02 Other | | 0.5299 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28918 -222.2822 -222.2822 2.2707421 -7.25384 5.9157068 8.1503596 -222.2822 0 29000 -222.2822 -222.2822 -0.079409526 -0.41874229 0.086602194 0.093911514 -222.2822 0 29100 -222.2822 -222.2822 0.0063723541 0.087966653 0.0015090238 -0.070358615 -222.2822 0 29200 -222.2822 -222.2822 -0.011082715 0.029347511 -0.045976276 -0.016619378 -222.2822 0 29300 -222.2822 -222.2822 0.010998654 -0.055967862 0.010244722 0.078719101 -222.2822 0 29400 -222.2822 -222.2822 2.3655868e-05 1.754499e-05 4.2197127e-05 1.1225486e-05 -222.2822 0 29500 -222.2822 -222.2822 7.5266434e-06 1.1137959e-05 1.1294446e-05 1.4752473e-07 -222.2822 0 29600 -222.2822 -222.2822 7.8250921e-09 -9.2273936e-09 -3.0299972e-08 6.3002642e-08 -222.2822 0 29700 -222.2822 -222.2822 -8.0946425e-09 -2.4807078e-08 2.4142859e-09 -1.8911354e-09 -222.2822 0 29730 -222.2822 -222.2822 -9.312455e-09 -1.117411e-08 -1.4412333e-08 -2.3509222e-09 -222.2822 0 Loop time of 8.04509 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 = -222.282202374 -222.282204677 -222.282204677 Force two-norm initial, final = 0.0277745 4.07774e-11 Force max component initial, final = 0.0179817 3.17971e-11 Final line search alpha, max atom move = 1 3.17971e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3505 | 7.3505 | 7.3505 | 0.0 | 91.37 Neigh | 0.023068 | 0.023068 | 0.023068 | 0.0 | 0.29 Comm | 0.14042 | 0.14042 | 0.14042 | 0.0 | 1.75 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0016835 | 0.0016835 | 0.0016835 | 0.0 | 0.02 Other | | 0.5292 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29730 -222.28036 -222.28036 1.9534689 -6.1432567 5.1109593 6.8927042 -222.28036 0 29800 -222.28036 -222.28036 -0.097017808 -0.21552974 -0.075446412 -7.7275868e-05 -222.28036 0 29900 -222.28036 -222.28036 -0.0074802939 -0.07504481 0.084687549 -0.032083621 -222.28036 0 30000 -222.28036 -222.28036 -0.0037526625 -0.0074607706 0.003459436 -0.0072566528 -222.28036 0 30100 -222.28036 -222.28036 -0.00051181262 -0.00051671487 -0.00051000564 -0.00050871734 -222.28036 0 30200 -222.28036 -222.28036 -2.966185e-08 -1.1911803e-08 -1.7693663e-08 -5.9380085e-08 -222.28036 0 30269 -222.28036 -222.28036 -5.6264779e-09 -6.4247528e-09 -2.527276e-08 1.4818079e-08 -222.28036 0 Loop time of 5.31453 on 1 procs for 539 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.280359301 -222.280360999 -222.280360999 Force two-norm initial, final = 0.0236239 6.72696e-11 Force max component initial, final = 0.0152071 5.57581e-11 Final line search alpha, max atom move = 1 5.57581e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8189 | 4.8189 | 4.8189 | 0.0 | 90.67 Neigh | 0.01884 | 0.01884 | 0.01884 | 0.0 | 0.35 Comm | 0.093432 | 0.093432 | 0.093432 | 0.0 | 1.76 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.02 Other | | 0.3821 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30269 -222.27886 -222.27886 -12.152633 -10.835017 -25.96055 0.33766886 -222.27886 0 30300 -222.27886 -222.27886 0.11490417 -0.049554728 1.4060235 -1.0117563 -222.27886 0 30400 -222.27886 -222.27886 0.17268361 0.19748301 -0.0023026884 0.32287052 -222.27886 0 30500 -222.27886 -222.27886 0.030746662 -0.0085558296 0.0121866 0.088609216 -222.27886 0 30600 -222.27886 -222.27886 0.067237745 0.063177523 0.066589359 0.071946352 -222.27886 0 30700 -222.27886 -222.27886 -0.013140122 -0.12643529 0.036428595 0.050586329 -222.27886 0 30800 -222.27886 -222.27886 -0.00012278639 0.00018025326 -0.00046562491 -8.2987509e-05 -222.27886 0 30900 -222.27886 -222.27886 -0.00038764985 -0.0004301349 -0.00022664572 -0.00050616892 -222.27886 0 30962 -222.27886 -222.27886 -1.7857162e-05 0.00013025755 -0.00018165238 -2.1766524e-06 -222.27886 0 Loop time of 6.82751 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 = -222.278860173 -222.278862815 -222.278862815 Force two-norm initial, final = 0.0621985 4.95271e-07 Force max component initial, final = 0.057276 4.00776e-07 Final line search alpha, max atom move = 1 4.00776e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0554 | 6.0554 | 6.0554 | 0.0 | 88.69 Neigh | 0.043321 | 0.043321 | 0.043321 | 0.0 | 0.63 Comm | 0.13539 | 0.13539 | 0.13539 | 0.0 | 1.98 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 0.02 Other | | 0.5918 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 4 Dangerous builds = 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 : 30962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30962 -222.27774 -222.27774 1.1968414 -3.8920261 3.1999816 4.2825688 -222.27774 0 31000 -222.27774 -222.27774 0.044823243 0.25045054 -0.19548911 0.079508296 -222.27774 0 31100 -222.27774 -222.27774 -0.086370343 -0.047936723 -0.11889005 -0.092284257 -222.27774 0 31200 -222.27774 -222.27774 -0.00020982292 -0.00041682291 -0.000332587 0.00011994114 -222.27774 0 31300 -222.27774 -222.27774 -0.00021206427 -0.00058853317 -0.00015133499 0.00010367535 -222.27774 0 31363 -222.27774 -222.27774 1.2164976e-05 1.0778165e-05 7.0328944e-07 2.5013473e-05 -222.27774 0 Loop time of 3.93428 on 1 procs for 401 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.277740387 -222.277741153 -222.277741153 Force two-norm initial, final = 0.0148373 6.34252e-08 Force max component initial, final = 0.00944823 5.51848e-08 Final line search alpha, max atom move = 1 5.51848e-08 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5847 | 3.5847 | 3.5847 | 0.0 | 91.12 Neigh | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.03 Comm | 0.051324 | 0.051324 | 0.051324 | 0.0 | 1.30 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.00 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.02 Other | | 0.2961 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 31363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31363 -222.27694 -222.27694 0.86813599 -2.7689284 2.389655 2.9836814 -222.27694 0 31400 -222.27694 -222.27694 0.049074572 0.27293032 0.026583655 -0.15229026 -222.27694 0 31500 -222.27694 -222.27694 -0.035766596 -0.012040277 -0.077123394 -0.018136116 -222.27694 0 31600 -222.27694 -222.27694 -3.8937562e-05 0.00059579043 -0.00010696687 -0.00060563624 -222.27694 0 31605 -222.27694 -222.27694 -0.00094295949 -0.00025499691 -0.0019096051 -0.00066427643 -222.27694 0 Loop time of 2.37966 on 1 procs for 242 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276943201 -222.276943661 -222.276943661 Force two-norm initial, final = 0.0106245 4.72707e-06 Force max component initial, final = 0.00658264 4.21299e-06 Final line search alpha, max atom move = 1 4.21299e-06 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1242 | 2.1242 | 2.1242 | 0.0 | 89.26 Neigh | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.05 Comm | 0.0089762 | 0.0089762 | 0.0089762 | 0.0 | 0.38 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.02 Other | | 0.2447 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 31605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31605 -222.27647 -222.27647 0.53650701 -1.6441891 1.576671 1.6770391 -222.27647 0 31700 -222.27647 -222.27647 -0.043443354 -0.041982914 0.0090114951 -0.097358644 -222.27647 0 31800 -222.27647 -222.27647 0.019918692 0.082674202 0.044585339 -0.067503465 -222.27647 0 31900 -222.27647 -222.27647 -0.0023328637 -0.0052447487 0.017548178 -0.019302021 -222.27647 0 32000 -222.27647 -222.27647 2.3438886e-05 0.00085954281 -0.00026664878 -0.00052257736 -222.27647 0 32007 -222.27647 -222.27647 -0.0003200315 -0.00036597746 -0.0002676789 -0.00032643815 -222.27647 0 Loop time of 3.97683 on 1 procs for 402 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276471905 -222.276472166 -222.276472166 Force two-norm initial, final = 0.00644122 1.86432e-06 Force max component initial, final = 0.00369991 8.07429e-07 Final line search alpha, max atom move = 1 8.07429e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.579 | 3.579 | 3.579 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14927 | 0.14927 | 0.14927 | 0.0 | 3.75 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.02119 | 0.02119 | 0.02119 | 0.0 | 0.53 Other | | 0.2272 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32007 -222.2764 -222.2764 -13.641247 -6.3149076 -29.664921 -4.9439116 -222.2764 0 32100 -222.2764 -222.2764 -0.0015032853 -0.3379699 0.24989005 0.083569994 -222.2764 0 32200 -222.2764 -222.2764 0.01914949 0.036236861 0.031261673 -0.010050065 -222.2764 0 32300 -222.2764 -222.2764 0.040607567 -0.035999783 0.057990589 0.099831894 -222.2764 0 32400 -222.2764 -222.2764 0.0016893693 -0.0019025724 -0.00022942685 0.007200107 -222.2764 0 32500 -222.2764 -222.2764 1.97482e-06 9.403992e-07 1.6123807e-06 3.37168e-06 -222.2764 0 32571 -222.2764 -222.2764 -3.3296527e-08 -7.969128e-08 -1.0807479e-07 8.7876491e-08 -222.2764 0 Loop time of 5.50914 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276401388 -222.276403467 -222.276403467 Force two-norm initial, final = 0.0678628 3.85172e-10 Force max component initial, final = 0.0654474 2.38438e-10 Final line search alpha, max atom move = 1 2.38438e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0061 | 5.0061 | 5.0061 | 0.0 | 90.87 Neigh | 0.0024898 | 0.0024898 | 0.0024898 | 0.0 | 0.05 Comm | 0.077765 | 0.077765 | 0.077765 | 0.0 | 1.41 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.021535 | 0.021535 | 0.021535 | 0.0 | 0.39 Other | | 0.4011 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32571 -222.27669 -222.27669 13.488049 6.4492282 29.757632 4.2572877 -222.27669 0 32600 -222.27669 -222.27669 0.45088462 0.24190553 -0.29523143 1.4059798 -222.27669 0 32700 -222.27669 -222.27669 0.077159863 -0.0049889435 0.013796645 0.22267189 -222.27669 0 32800 -222.27669 -222.27669 0.053659137 0.059762021 0.092832412 0.0083829779 -222.27669 0 32900 -222.27669 -222.27669 0.016072735 -0.022387337 0.01168114 0.058924401 -222.27669 0 33000 -222.27669 -222.27669 0.0074464172 0.014429126 -0.009447104 0.017357229 -222.27669 0 33100 -222.27669 -222.27669 0.0054446239 0.0088330131 0.0065786777 0.00092218072 -222.27669 0 33200 -222.27669 -222.27669 0.0010463221 0.0019674171 0.0010770702 9.4478978e-05 -222.27669 0 33296 -222.27669 -222.27669 0.0015293345 0.00069455636 -2.3507961e-05 0.0039169552 -222.27669 0 Loop time of 7.07374 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276690123 -222.276692091 -222.276692091 Force two-norm initial, final = 0.0678863 8.7937e-06 Force max component initial, final = 0.0656498 8.64169e-06 Final line search alpha, max atom move = 1 8.64169e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.335 | 6.335 | 6.335 | 0.0 | 89.56 Neigh | 0.021585 | 0.021585 | 0.021585 | 0.0 | 0.31 Comm | 0.22225 | 0.22225 | 0.22225 | 0.0 | 3.14 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.02 Other | | 0.4932 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 33296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33296 -222.27737 -222.27737 -0.67607135 1.7686414 -1.4491299 -2.3477255 -222.27737 0 33300 -222.27737 -222.27737 -0.45738651 -0.4186524 -0.69775165 -0.25575548 -222.27737 0 33400 -222.27737 -222.27737 0.081728928 0.080637218 -0.092665617 0.25721518 -222.27737 0 33500 -222.27737 -222.27737 0.10194406 0.1070631 0.072777573 0.1259915 -222.27737 0 33600 -222.27737 -222.27737 0.015603548 0.0019579828 0.047209314 -0.0023566522 -222.27737 0 33700 -222.27737 -222.27737 -1.8212799e-05 -1.3871222e-05 -5.9612871e-05 1.8845696e-05 -222.27737 0 33800 -222.27737 -222.27737 -4.6983739e-09 1.5673997e-07 -2.0038319e-07 2.9548092e-08 -222.27737 0 33887 -222.27737 -222.27737 1.8225559e-09 -1.472376e-08 6.36152e-09 1.3829908e-08 -222.27737 0 Loop time of 5.79324 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.277369213 -222.277369528 -222.277369528 Force two-norm initial, final = 0.00743004 5.28982e-11 Force max component initial, final = 0.0051796 3.24837e-11 Final line search alpha, max atom move = 1 3.24837e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3087 | 5.3087 | 5.3087 | 0.0 | 91.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099053 | 0.099053 | 0.099053 | 0.0 | 1.71 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.02 Other | | 0.3841 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33887 -222.27837 -222.27837 -1.0077706 2.8915262 -2.2594207 -3.6554173 -222.27837 0 33900 -222.27837 -222.27837 -0.10103971 0.25497103 -0.08772198 -0.47036816 -222.27837 0 34000 -222.27837 -222.27837 0.081213481 0.14208224 0.036463706 0.065094493 -222.27837 0 34100 -222.27837 -222.27837 -0.0011431757 0.059363133 -0.033096532 -0.029696129 -222.27837 0 34200 -222.27837 -222.27837 -0.0098296811 0.048686165 0.0073371343 -0.085512343 -222.27837 0 34283 -222.27837 -222.27837 0.00064256169 -2.4441583e-05 -0.00035964048 0.0023117671 -222.27837 0 Loop time of 3.90524 on 1 procs for 396 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.278372253 -222.278372804 -222.278372804 Force two-norm initial, final = 0.0116471 1.17591e-05 Force max component initial, final = 0.00806464 5.10027e-06 Final line search alpha, max atom move = 1 5.10027e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3973 | 3.3973 | 3.3973 | 0.0 | 86.99 Neigh | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.03 Comm | 0.088 | 0.088 | 0.088 | 0.0 | 2.25 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.00 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.02 Other | | 0.4178 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 34283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34283 -222.2797 -222.2797 -1.3351141 4.0125883 -3.0691651 -4.9487654 -222.2797 0 34300 -222.2797 -222.2797 0.37216834 0.39293336 -0.027672051 0.7512437 -222.2797 0 34400 -222.2797 -222.2797 -0.02480447 -0.0061079937 -0.15497129 0.086665874 -222.2797 0 34500 -222.2797 -222.2797 0.023531222 0.015587875 -0.023268077 0.078273868 -222.2797 0 34600 -222.2797 -222.2797 0.00072351261 -0.00025435742 0.0092622247 -0.0068373295 -222.2797 0 34700 -222.2797 -222.2797 -7.702836e-08 -5.2016734e-08 -3.2133063e-08 -1.4693528e-07 -222.2797 0 34800 -222.2797 -222.2797 1.9196816e-09 2.9386932e-09 3.1700055e-10 2.5033509e-09 -222.2797 0 34900 -222.2797 -222.2797 -1.7827239e-09 -1.0533848e-09 -1.8141106e-09 -2.4806763e-09 -222.2797 0 34925 -222.2797 -222.2797 2.1947569e-11 3.8213033e-10 4.3777368e-10 -7.540613e-10 -222.2797 0 Loop time of 6.30643 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 = -222.279699119 -222.279700011 -222.279700011 Force two-norm initial, final = 0.0158621 2.43719e-12 Force max component initial, final = 0.010918 1.66362e-12 Final line search alpha, max atom move = 1 1.66362e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7285 | 5.7285 | 5.7285 | 0.0 | 90.84 Neigh | 0.021643 | 0.021643 | 0.021643 | 0.0 | 0.34 Comm | 0.12088 | 0.12088 | 0.12088 | 0.0 | 1.92 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.02 Other | | 0.4339 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 34925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34925 -222.28141 -222.28141 12.000646 10.962161 26.054179 -1.0144015 -222.28141 0 35000 -222.28142 -222.28142 0.023318677 0.09015592 0.12473274 -0.14493263 -222.28142 0 35100 -222.28142 -222.28142 0.11315452 0.087089343 0.13509122 0.11728301 -222.28142 0 35200 -222.28142 -222.28142 -0.054798548 -0.032390137 -0.033809445 -0.098196063 -222.28142 0 35300 -222.28142 -222.28142 0.049728751 0.053109593 0.054504824 0.041571837 -222.28142 0 35400 -222.28142 -222.28142 6.2285739e-05 -0.00029599348 0.00027766442 0.00020518627 -222.28142 0 35500 -222.28142 -222.28142 9.8619348e-07 -1.1062821e-05 1.5060144e-06 1.2515387e-05 -222.28142 0 35600 -222.28142 -222.28142 -1.0676518e-08 -2.8561365e-08 6.4519538e-09 -9.9201445e-09 -222.28142 0 35700 -222.28142 -222.28142 -7.2592263e-10 -1.2551544e-09 -1.8841631e-09 9.6154961e-10 -222.28142 0 35787 -222.28142 -222.28142 6.6326542e-10 2.6447318e-09 2.5892247e-09 -3.2441602e-09 -222.28142 0 Loop time of 8.44619 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.2814149 -222.281417578 -222.281417578 Force two-norm initial, final = 0.0625311 1.08976e-11 Force max component initial, final = 0.0574808 7.15754e-12 Final line search alpha, max atom move = 1 7.15754e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6203 | 7.6203 | 7.6203 | 0.0 | 90.22 Neigh | 0.0024838 | 0.0024838 | 0.0024838 | 0.0 | 0.03 Comm | 0.10888 | 0.10888 | 0.10888 | 0.0 | 1.29 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0017331 | 0.0017331 | 0.0017331 | 0.0 | 0.02 Other | | 0.7125 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 4 Dangerous builds = 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 : 35787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35787 -222.28346 -222.28346 -2.0900209 6.2570896 -4.976002 -7.5511504 -222.28346 0 35800 -222.28347 -222.28347 0.7438613 1.0999831 0.16075359 0.9708472 -222.28347 0 35900 -222.28347 -222.28347 0.10233433 0.12868743 0.10599132 0.072324254 -222.28347 0 36000 -222.28347 -222.28347 0.010778383 -0.021196361 0.012442275 0.041089236 -222.28347 0 36100 -222.28347 -222.28347 -0.0025709272 0.009886391 -0.018519427 0.00092025388 -222.28347 0 36200 -222.28347 -222.28347 0.00023244234 0.00017023253 0.00022882756 0.00029826692 -222.28347 0 36300 -222.28347 -222.28347 2.4656448e-08 9.2487247e-08 6.3787394e-08 -8.2305297e-08 -222.28347 0 36362 -222.28347 -222.28347 7.7469634e-10 -2.2995495e-09 -5.2831026e-09 9.9067412e-09 -222.28347 0 Loop time of 5.64074 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.283464026 -222.283465917 -222.283465917 Force two-norm initial, final = 0.0246162 2.5764e-11 Force max component initial, final = 0.0166598 2.1857e-11 Final line search alpha, max atom move = 1 2.1857e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0688 | 5.0688 | 5.0688 | 0.0 | 89.86 Neigh | 0.021672 | 0.021672 | 0.021672 | 0.0 | 0.38 Comm | 0.20797 | 0.20797 | 0.20797 | 0.0 | 3.69 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.02 Other | | 0.341 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 36362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36362 -222.28582 -222.28582 -2.4058317 7.3635055 -5.778571 -8.8024298 -222.28582 0 36400 -222.28583 -222.28583 0.26180178 -0.25809146 0.16716971 0.87632708 -222.28583 0 36500 -222.28583 -222.28583 0.012326714 0.01177111 0.019821297 0.005387734 -222.28583 0 36600 -222.28583 -222.28583 0.0040868881 0.0073243629 0.0031426785 0.001793623 -222.28583 0 36700 -222.28583 -222.28583 0.00088090288 0.00086085436 -0.00064056516 0.0024224195 -222.28583 0 36800 -222.28583 -222.28583 -8.818331e-08 -6.8213349e-08 -7.2997815e-08 -1.2333877e-07 -222.28583 0 36900 -222.28583 -222.28583 -1.9363034e-08 -5.4253349e-09 -3.3754932e-08 -1.8908835e-08 -222.28583 0 36945 -222.28583 -222.28583 9.3288126e-10 1.648129e-09 -1.694323e-09 2.8448378e-09 -222.28583 0 Loop time of 5.72149 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.285824681 -222.28582721 -222.28582721 Force two-norm initial, final = 0.0287534 9.08252e-12 Force max component initial, final = 0.0194204 6.27646e-12 Final line search alpha, max atom move = 1 6.27646e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1375 | 5.1375 | 5.1375 | 0.0 | 89.79 Neigh | 0.0026 | 0.0026 | 0.0026 | 0.0 | 0.05 Comm | 0.10281 | 0.10281 | 0.10281 | 0.0 | 1.80 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.00 Modify | 0.042379 | 0.042379 | 0.042379 | 0.0 | 0.74 Other | | 0.436 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36945 -222.28849 -222.28849 -2.7161185 8.463884 -6.578931 -10.033308 -222.28849 0 37000 -222.2885 -222.2885 0.024550533 0.048126382 0.095874176 -0.070348957 -222.2885 0 37100 -222.2885 -222.2885 -0.00027431458 -0.0095390377 0.0050388995 0.0036771945 -222.2885 0 37200 -222.2885 -222.2885 0.00021222288 0.00010838999 0.0003694414 0.00015883725 -222.2885 0 37300 -222.2885 -222.2885 -3.3675009e-07 1.7930574e-06 -1.2184961e-06 -1.5848116e-06 -222.2885 0 37400 -222.2885 -222.2885 -6.2028786e-08 -1.4652004e-07 -8.6866923e-08 4.7300602e-08 -222.2885 0 37485 -222.2885 -222.2885 -6.5851277e-09 -5.0799088e-09 -1.0990694e-08 -3.68478e-09 -222.2885 0 Loop time of 5.3026 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.28849323 -222.288496483 -222.288496483 Force two-norm initial, final = 0.0328504 2.88636e-11 Force max component initial, final = 0.0221359 2.42481e-11 Final line search alpha, max atom move = 1 2.42481e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7053 | 4.7053 | 4.7053 | 0.0 | 88.74 Neigh | 0.0025451 | 0.0025451 | 0.0025451 | 0.0 | 0.05 Comm | 0.11355 | 0.11355 | 0.11355 | 0.0 | 2.14 Output | 0.020533 | 0.020533 | 0.020533 | 0.0 | 0.39 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.02 Other | | 0.4596 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37485 -222.29146 -222.29146 -3.0200276 9.5572855 -7.3767248 -11.240643 -222.29146 0 37500 -222.29147 -222.29147 0.13177781 0.07030361 0.17479552 0.15023429 -222.29147 0 37600 -222.29147 -222.29147 -0.033543522 0.071642813 -0.063645588 -0.10862779 -222.29147 0 37700 -222.29147 -222.29147 -0.021240817 0.0075069041 0.0089742999 -0.080203654 -222.29147 0 37800 -222.29147 -222.29147 0.014624736 -0.0016373389 0.025519021 0.019992525 -222.29147 0 37804 -222.29147 -222.29147 -0.00035553879 -0.0032819622 0.0013456114 0.00086973448 -222.29147 0 Loop time of 3.11139 on 1 procs for 319 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.291463909 -222.291467969 -222.291467969 Force two-norm initial, final = 0.0369003 1.10653e-05 Force max component initial, final = 0.0247994 7.24059e-06 Final line search alpha, max atom move = 1 7.24059e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7846 | 2.7846 | 2.7846 | 0.0 | 89.50 Neigh | 0.0036519 | 0.0036519 | 0.0036519 | 0.0 | 0.12 Comm | 0.13007 | 0.13007 | 0.13007 | 0.0 | 4.18 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.00 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.02 Other | | 0.1924 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 37804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37804 -222.29473 -222.29473 -3.3170581 10.639484 -8.1702471 -12.420411 -222.29473 0 37900 -222.29473 -222.29473 -0.073437774 -0.058985961 0.2253217 -0.38664906 -222.29473 0 38000 -222.29474 -222.29474 0.062107977 0.16207998 0.21173851 -0.18749456 -222.29474 0 38100 -222.29474 -222.29474 0.07399034 0.032461579 0.036019622 0.15348982 -222.29474 0 38200 -222.29474 -222.29474 0.0067980741 0.007072293 0.0054872141 0.0078347153 -222.29474 0 38250 -222.29474 -222.29474 0.0022648237 0.019195522 0.0050025697 -0.01740362 -222.29474 0 Loop time of 4.44803 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.294730157 -222.294735092 -222.294735092 Force two-norm initial, final = 0.0408893 5.89432e-05 Force max component initial, final = 0.027402 4.23483e-05 Final line search alpha, max atom move = 1 4.23483e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9642 | 3.9642 | 3.9642 | 0.0 | 89.12 Neigh | 0.025418 | 0.025418 | 0.025418 | 0.0 | 0.57 Comm | 0.13492 | 0.13492 | 0.13492 | 0.0 | 3.03 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.02 Other | | 0.3225 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 38250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38250 -222.29828 -222.29828 -3.6029897 11.738473 -8.9580916 -13.589351 -222.29828 0 38300 -222.29829 -222.29829 -0.05568646 -0.22045875 -0.18694463 0.240344 -222.29829 0 38400 -222.29829 -222.29829 -0.013442262 -0.012101081 0.09911065 -0.12733636 -222.29829 0 38500 -222.29829 -222.29829 -3.5301596e-05 3.6884119e-05 -0.00023111956 8.8330657e-05 -222.29829 0 38600 -222.29829 -222.29829 -4.1279952e-06 -3.8579938e-05 5.5157329e-06 2.068022e-05 -222.29829 0 38655 -222.29829 -222.29829 5.288233e-09 3.5515703e-08 -2.0004756e-08 3.5375207e-10 -222.29829 0 Loop time of 4.00179 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.298284568 -222.298290457 -222.298290457 Force two-norm initial, final = 0.0448769 1.27124e-09 Force max component initial, final = 0.0299807 3.26237e-10 Final line search alpha, max atom move = 1 3.26237e-10 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4718 | 3.4718 | 3.4718 | 0.0 | 86.76 Neigh | 0.065974 | 0.065974 | 0.065974 | 0.0 | 1.65 Comm | 0.096816 | 0.096816 | 0.096816 | 0.0 | 2.42 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.02 Other | | 0.3663 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 8 Dangerous builds = 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 : 38655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38655 -222.30212 -222.30212 -3.8848132 12.785832 -9.7508373 -14.689435 -222.30212 0 38700 -222.30213 -222.30213 -0.79299076 -0.58861174 -0.15053449 -1.6398261 -222.30213 0 38800 -222.30213 -222.30213 0.052089903 0.0013227239 0.047543011 0.10740397 -222.30213 0 38900 -222.30213 -222.30213 -0.024652521 -0.031506305 -0.020082552 -0.022368707 -222.30213 0 39000 -222.30213 -222.30213 0.00010123888 0.00022954786 7.2515965e-05 1.6528264e-06 -222.30213 0 39084 -222.30213 -222.30213 -2.0024001e-08 -4.0160764e-08 -3.1679271e-08 1.1768032e-08 -222.30213 0 Loop time of 4.28772 on 1 procs for 429 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.302118928 -222.302125826 -222.302125826 Force two-norm initial, final = 0.0487001 4.49418e-10 Force max component initial, final = 0.0324074 1.00123e-10 Final line search alpha, max atom move = 1 1.00123e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7861 | 3.7861 | 3.7861 | 0.0 | 88.30 Neigh | 0.045705 | 0.045705 | 0.045705 | 0.0 | 1.07 Comm | 0.093678 | 0.093678 | 0.093678 | 0.0 | 2.18 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.02 Other | | 0.3613 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 8 Dangerous builds = 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 : 39084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39084 -222.30622 -222.30622 -4.1544824 13.841372 -10.534377 -15.770442 -222.30622 0 39100 -222.30623 -222.30623 0.44292233 0.52215419 0.27565579 0.53095701 -222.30623 0 39200 -222.30623 -222.30623 0.022972425 0.10276415 0.099268458 -0.13311533 -222.30623 0 39300 -222.30623 -222.30623 0.095801595 0.052097391 0.095292009 0.14001539 -222.30623 0 39400 -222.30623 -222.30623 -0.023639374 -0.049412648 -0.045920155 0.024414682 -222.30623 0 39500 -222.30623 -222.30623 -4.1005002e-05 -4.0272697e-05 -4.1190243e-05 -4.1552066e-05 -222.30623 0 39600 -222.30623 -222.30623 -2.0121753e-08 -1.5401747e-08 -2.0290781e-08 -2.4672729e-08 -222.30623 0 39700 -222.30623 -222.30623 -2.0313082e-09 -3.7158601e-09 -2.6972272e-09 3.1916257e-10 -222.30623 0 39800 -222.30623 -222.30623 -5.4114969e-10 -1.6726236e-10 -8.0990605e-10 -6.4628064e-10 -222.30623 0 39818 -222.30623 -222.30623 -2.0367077e-10 -1.6146977e-09 -4.4296658e-11 1.047982e-09 -222.30623 0 Loop time of 7.21073 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 = -222.306224156 -222.306232109 -222.306232109 Force two-norm initial, final = 0.0524943 4.9684e-12 Force max component initial, final = 0.0347919 3.56215e-12 Final line search alpha, max atom move = 1 3.56215e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.535 | 6.535 | 6.535 | 0.0 | 90.63 Neigh | 0.0050063 | 0.0050063 | 0.0050063 | 0.0 | 0.07 Comm | 0.067898 | 0.067898 | 0.067898 | 0.0 | 0.94 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0014722 | 0.0014722 | 0.0014722 | 0.0 | 0.02 Other | | 0.6011 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 8 Dangerous builds = 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 : 39818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39818 -222.31059 -222.31059 -4.4133532 14.884789 -11.313229 -16.81162 -222.31059 0 39900 -222.3106 -222.3106 0.73696852 -0.16846828 1.3356714 1.0437025 -222.3106 0 40000 -222.3106 -222.3106 0.026721514 0.17362843 -0.15788464 0.064420755 -222.3106 0 40100 -222.3106 -222.3106 0.0016504848 0.0032766175 -0.00064075538 0.0023155923 -222.3106 0 40200 -222.3106 -222.3106 0.00043298797 -0.0014296422 0.0025486422 0.00017996392 -222.3106 0 40300 -222.3106 -222.3106 -1.8912633e-08 -1.5033788e-07 -1.1445874e-07 2.0805872e-07 -222.3106 0 40326 -222.3106 -222.3106 -2.6841721e-09 1.2700486e-08 -2.0603184e-08 -1.4981857e-10 -222.3106 0 Loop time of 5.01952 on 1 procs for 508 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 = -222.310590293 -222.310599342 -222.310599342 Force two-norm initial, final = 0.0562077 1.66504e-10 Force max component initial, final = 0.0370885 4.54533e-11 Final line search alpha, max atom move = 1 4.54533e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5607 | 4.5607 | 4.5607 | 0.0 | 90.86 Neigh | 0.028082 | 0.028082 | 0.028082 | 0.0 | 0.56 Comm | 0.10057 | 0.10057 | 0.10057 | 0.0 | 2.00 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.02 Other | | 0.329 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 40326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40326 -222.31521 -222.31521 -4.6605061 15.914942 -12.086884 -17.809577 -222.31521 0 40400 -222.31522 -222.31522 0.30706617 -0.09499604 0.0037298412 1.0124647 -222.31522 0 40500 -222.31522 -222.31522 0.030575647 0.038386006 0.020644943 0.032695992 -222.31522 0 40600 -222.31522 -222.31522 3.7286572e-06 3.8452389e-06 8.5437828e-05 -7.8097095e-05 -222.31522 0 40700 -222.31522 -222.31522 -9.689499e-05 -2.2870242e-05 -0.00013088229 -0.00013693243 -222.31522 0 40800 -222.31522 -222.31522 -5.7319153e-09 -1.0130523e-08 -4.4807946e-09 -2.5844283e-09 -222.31522 0 40893 -222.31522 -222.31522 8.898744e-09 1.4679848e-08 2.7803227e-09 9.2360611e-09 -222.31522 0 Loop time of 5.60136 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.315206494 -222.315216666 -222.315216666 Force two-norm initial, final = 0.0598334 3.97516e-11 Force max component initial, final = 0.0392897 3.2384e-11 Final line search alpha, max atom move = 1 3.2384e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.015 | 5.015 | 5.015 | 0.0 | 89.53 Neigh | 0.02779 | 0.02779 | 0.02779 | 0.0 | 0.50 Comm | 0.14335 | 0.14335 | 0.14335 | 0.0 | 2.56 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.02 Other | | 0.414 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3570 ave 3570 max 3570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 40893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40893 -222.32006 -222.32006 -4.8950087 16.930646 -12.854798 -18.760874 -222.32006 0 40900 -222.32007 -222.32007 0.53812431 1.0279878 0.71250991 -0.12612482 -222.32007 0 41000 -222.32007 -222.32007 0.17410378 0.75508302 0.015892144 -0.24866383 -222.32007 0 41100 -222.32007 -222.32007 0.03427753 -0.03892676 0.17599425 -0.034234902 -222.32007 0 41200 -222.32007 -222.32007 0.0048199476 0.003310062 0.0062065655 0.0049432152 -222.32007 0 41270 -222.32007 -222.32007 5.3688151e-06 0.00011940832 3.5593098e-05 -0.00013889497 -222.32007 0 Loop time of 3.69117 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.320060998 -222.320072311 -222.320072311 Force two-norm initial, final = 0.0633647 4.55405e-07 Force max component initial, final = 0.0413879 3.06415e-07 Final line search alpha, max atom move = 1 3.06415e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3287 | 3.3287 | 3.3287 | 0.0 | 90.18 Neigh | 0.026529 | 0.026529 | 0.026529 | 0.0 | 0.72 Comm | 0.075104 | 0.075104 | 0.075104 | 0.0 | 2.03 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.02 Other | | 0.2601 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 41270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41270 -222.32514 -222.32514 -5.1159107 17.930787 -13.616358 -19.66216 -222.32514 0 41300 -222.32515 -222.32515 0.57573127 1.78749 1.6593462 -1.7196424 -222.32515 0 41400 -222.32515 -222.32515 -0.21580962 -0.53387353 0.10290478 -0.21646011 -222.32515 0 41500 -222.32515 -222.32515 -0.12818118 -0.026560857 -0.20881089 -0.14917178 -222.32515 0 41600 -222.32515 -222.32515 -0.040223449 -0.055738813 -0.008166968 -0.056764566 -222.32515 0 41700 -222.32515 -222.32515 0.0009314174 0.0027568017 0.0012620716 -0.0012246211 -222.32515 0 41800 -222.32515 -222.32515 9.9325693e-06 6.2002287e-05 -3.8449592e-05 6.2450128e-06 -222.32515 0 41900 -222.32515 -222.32515 6.3475669e-08 7.5702109e-08 5.289947e-08 6.1825428e-08 -222.32515 0 42000 -222.32515 -222.32515 -7.3049076e-11 2.8784132e-09 -5.8344294e-09 2.736869e-09 -222.32515 0 42089 -222.32515 -222.32515 1.0287457e-09 2.0094542e-09 -3.7461394e-11 1.1142444e-09 -222.32515 0 Loop time of 8.0537 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.325141115 -222.325153574 -222.325153574 Force two-norm initial, final = 0.0667948 6.66661e-12 Force max component initial, final = 0.0433756 4.43277e-12 Final line search alpha, max atom move = 1 4.43277e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3379 | 7.3379 | 7.3379 | 0.0 | 91.11 Neigh | 0.062461 | 0.062461 | 0.062461 | 0.0 | 0.78 Comm | 0.23765 | 0.23765 | 0.23765 | 0.0 | 2.95 Output | 0.020502 | 0.020502 | 0.020502 | 0.0 | 0.25 Modify | 0.0016394 | 0.0016394 | 0.0016394 | 0.0 | 0.02 Other | | 0.3935 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 8 Dangerous builds = 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 : 42089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42089 -222.33043 -222.33043 -5.3222705 18.913724 -14.371052 -20.509484 -222.33043 0 42100 -222.33044 -222.33044 0.018245503 -1.1260987 3.5840247 -2.4031894 -222.33044 0 42200 -222.33045 -222.33045 0.65798462 1.1675692 -0.20465582 1.0110404 -222.33045 0 42300 -222.33045 -222.33045 0.07906538 -0.0703999 0.42572233 -0.1181263 -222.33045 0 42400 -222.33045 -222.33045 -0.11706913 0.0039538851 -0.2534548 -0.10170647 -222.33045 0 42500 -222.33045 -222.33045 -0.0002620038 -0.0013032627 0.00015656924 0.00036068202 -222.33045 0 42600 -222.33045 -222.33045 0.00040961635 0.00031635456 0.00039380924 0.00051868524 -222.33045 0 Loop time of 5.08328 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 = -222.330433201 -222.330446798 -222.330446798 Force two-norm initial, final = 0.0701158 1.98055e-06 Force max component initial, final = 0.0452443 1.14424e-06 Final line search alpha, max atom move = 1 1.14424e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.464 | 4.464 | 4.464 | 0.0 | 87.82 Neigh | 0.0074897 | 0.0074897 | 0.0074897 | 0.0 | 0.15 Comm | 0.24367 | 0.24367 | 0.24367 | 0.0 | 4.79 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.021415 | 0.021415 | 0.021415 | 0.0 | 0.42 Other | | 0.3465 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 42600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42600 -222.33592 -222.33592 -5.512693 19.878797 -15.117717 -21.299159 -222.33592 0 42700 -222.33594 -222.33594 0.070833119 -0.14177071 0.46491837 -0.1106483 -222.33594 0 42800 -222.33594 -222.33594 0.032373791 0.018859519 0.036369449 0.041892405 -222.33594 0 42900 -222.33594 -222.33594 4.524562e-05 2.2349908e-05 1.2456734e-06 0.00011214128 -222.33594 0 43000 -222.33594 -222.33594 2.8320588e-08 -2.2569795e-06 2.4614763e-06 -1.1953509e-07 -222.33594 0 43072 -222.33594 -222.33594 7.9119077e-09 1.1423472e-08 1.4436111e-09 1.086864e-08 -222.33594 0 Loop time of 4.65166 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.335922641 -222.335937357 -222.335937357 Force two-norm initial, final = 0.0733209 3.54154e-11 Force max component initial, final = 0.0469857 2.51989e-11 Final line search alpha, max atom move = 1 2.51989e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1339 | 4.1339 | 4.1339 | 0.0 | 88.87 Neigh | 0.084611 | 0.084611 | 0.084611 | 0.0 | 1.82 Comm | 0.15618 | 0.15618 | 0.15618 | 0.0 | 3.36 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.02 Other | | 0.276 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 43072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43072 -222.34159 -222.34159 -5.6874346 20.823558 -15.856876 -22.028986 -222.34159 0 43100 -222.34161 -222.34161 1.7381299 0.21487313 3.1590414 1.8404753 -222.34161 0 43200 -222.34161 -222.34161 0.02627822 0.037795144 0.043261016 -0.0022214993 -222.34161 0 43300 -222.34161 -222.34161 -0.0005303864 -0.001821899 0.0013770295 -0.0011462896 -222.34161 0 43390 -222.34161 -222.34161 -1.5613673e-05 3.2180053e-05 -2.5183149e-05 -5.3837922e-05 -222.34161 0 Loop time of 3.14804 on 1 procs for 318 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.341593829 -222.341609631 -222.341609631 Force two-norm initial, final = 0.076405 2.51996e-07 Force max component initial, final = 0.048595 1.18765e-07 Final line search alpha, max atom move = 1 1.18765e-07 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8296 | 2.8296 | 2.8296 | 0.0 | 89.89 Neigh | 0.048186 | 0.048186 | 0.048186 | 0.0 | 1.53 Comm | 0.089575 | 0.089575 | 0.089575 | 0.0 | 2.85 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.02 Other | | 0.18 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 43390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43390 -222.3475 -222.3475 21.574458 29.484692 17.219087 18.019594 -222.3475 0 43400 -222.34751 -222.34751 3.790913 -0.68361991 4.5804956 7.4758632 -222.34751 0 43500 -222.34752 -222.34752 0.033347145 1.4330097 -1.759736 0.4267677 -222.34752 0 43600 -222.34752 -222.34752 -0.096577797 1.0135472 0.28873345 -1.592014 -222.34752 0 43700 -222.34752 -222.34752 -0.43051417 -0.70587174 -0.76812963 0.18245885 -222.34752 0 43800 -222.34752 -222.34752 -0.13111869 -0.071273392 -0.23897394 -0.083108732 -222.34752 0 43900 -222.34752 -222.34752 0.052198714 -0.0043783694 0.039385098 0.12158941 -222.34752 0 44000 -222.34752 -222.34752 -0.0008133294 -0.0031836125 -0.0049032864 0.0056469106 -222.34752 0 44034 -222.34752 -222.34752 -0.0014816889 -0.0010037942 -0.00071191344 -0.002729359 -222.34752 0 Loop time of 6.37539 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.347495001 -222.347521558 -222.347521558 Force two-norm initial, final = 0.0859328 1.06064e-05 Force max component initial, final = 0.0650411 6.02099e-06 Final line search alpha, max atom move = 1 6.02099e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5915 | 5.5915 | 5.5915 | 0.0 | 87.70 Neigh | 0.078325 | 0.078325 | 0.078325 | 0.0 | 1.23 Comm | 0.16341 | 0.16341 | 0.16341 | 0.0 | 2.56 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.021628 | 0.021628 | 0.021628 | 0.0 | 0.34 Other | | 0.5204 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 44034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44034 -222.35362 -222.35362 -19.917114 3.470319 -34.501564 -28.720097 -222.35362 0 44100 -222.35364 -222.35364 0.19599337 -0.080289073 0.53397474 0.13429445 -222.35364 0 44200 -222.35364 -222.35364 -0.0034504579 0.019232337 -0.0014788462 -0.028104864 -222.35364 0 44300 -222.35364 -222.35364 1.6800284e-05 -0.00022938779 -0.0025712645 0.0028510531 -222.35364 0 44400 -222.35364 -222.35364 0.00051146361 0.00054119787 0.00054440155 0.00044879141 -222.35364 0 44500 -222.35364 -222.35364 1.8567574e-08 -1.4070195e-08 3.8321336e-08 3.1451582e-08 -222.35364 0 44519 -222.35364 -222.35364 -6.4413438e-09 -6.3230511e-09 -5.0940513e-09 -7.9069288e-09 -222.35364 0 Loop time of 4.84381 on 1 procs for 485 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.353616755 -222.353644094 -222.353644094 Force two-norm initial, final = 0.100569 3.06944e-11 Force max component initial, final = 0.0761117 1.74426e-11 Final line search alpha, max atom move = 1 1.74426e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2517 | 4.2517 | 4.2517 | 0.0 | 87.78 Neigh | 0.050833 | 0.050833 | 0.050833 | 0.0 | 1.05 Comm | 0.05932 | 0.05932 | 0.05932 | 0.0 | 1.22 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.021226 | 0.021226 | 0.021226 | 0.0 | 0.44 Other | | 0.4606 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 44519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44519 -222.36 -222.36 -6.4602231 23.295653 -18.523483 -24.15284 -222.36 0 44600 -222.36002 -222.36002 0.38962299 0.15804119 -0.30303414 1.3138619 -222.36002 0 44700 -222.36002 -222.36002 0.27436841 0.15295043 0.032475199 0.63767959 -222.36002 0 44800 -222.36002 -222.36002 -0.20172147 0.12109134 -0.17092361 -0.55533215 -222.36002 0 44900 -222.36002 -222.36002 0.0026525944 -0.040710013 -0.016928984 0.06559678 -222.36002 0 44962 -222.36002 -222.36002 0.0049004692 0.0044458866 0.0048148044 0.0054407167 -222.36002 0 Loop time of 4.37614 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 = -222.360004681 -222.360023715 -222.360023715 Force two-norm initial, final = 0.0855448 2.18694e-05 Force max component initial, final = 0.0532795 1.2002e-05 Final line search alpha, max atom move = 1 1.2002e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8634 | 3.8634 | 3.8634 | 0.0 | 88.28 Neigh | 0.080539 | 0.080539 | 0.080539 | 0.0 | 1.84 Comm | 0.077826 | 0.077826 | 0.077826 | 0.0 | 1.78 Output | 0.020453 | 0.020453 | 0.020453 | 0.0 | 0.47 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.02 Other | | 0.333 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 44962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44962 -222.3665 -222.3665 -6.5567523 24.147851 -19.2204 -24.597708 -222.3665 0 45000 -222.36651 -222.36651 1.3986513 -0.67021838 0.40826907 4.4579031 -222.36651 0 45100 -222.36651 -222.36651 -0.036039315 0.13083594 -0.17659022 -0.062363661 -222.36651 0 45200 -222.36651 -222.36651 0.0013670231 -0.0064280803 0.010684272 -0.00015512221 -222.36651 0 45300 -222.36651 -222.36651 0.023335309 0.007131706 0.039154621 0.023719599 -222.36651 0 45327 -222.36651 -222.36651 -0.00014190803 0.0019371069 -0.0018172912 -0.00054553984 -222.36651 0 Loop time of 3.64675 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 = -222.366495022 -222.366514871 -222.366514871 Force two-norm initial, final = 0.0880611 7.96609e-06 Force max component initial, final = 0.05426 4.27282e-06 Final line search alpha, max atom move = 1 4.27282e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2385 | 3.2385 | 3.2385 | 0.0 | 88.81 Neigh | 0.052033 | 0.052033 | 0.052033 | 0.0 | 1.43 Comm | 0.108 | 0.108 | 0.108 | 0.0 | 2.96 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.02 Other | | 0.2473 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 45327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45327 -222.37308 -222.37308 -6.6418024 24.965777 -19.916417 -24.974767 -222.37308 0 45400 -222.3731 -222.3731 0.012338655 -0.48003689 0.19905833 0.31799452 -222.3731 0 45500 -222.3731 -222.3731 0.033219903 -0.26033844 0.033773127 0.32622502 -222.3731 0 45600 -222.3731 -222.3731 0.22208435 0.31139563 0.071251837 0.28360559 -222.3731 0 45700 -222.3731 -222.3731 0.00033918346 -0.0026404713 -0.0011644087 0.0048224304 -222.3731 0 45800 -222.3731 -222.3731 -1.3829223e-05 -0.00015544365 -1.3471727e-05 0.00012742771 -222.3731 0 45900 -222.3731 -222.3731 -4.8945625e-06 1.1095617e-05 5.6979802e-06 -3.1477284e-05 -222.3731 0 45931 -222.3731 -222.3731 3.6295633e-06 -4.5881965e-05 5.4165951e-05 2.6047041e-06 -222.3731 0 Loop time of 5.97081 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.373076287 -222.373096865 -222.373096865 Force two-norm initial, final = 0.0904392 1.57295e-07 Force max component initial, final = 0.0550909 1.19484e-07 Final line search alpha, max atom move = 1 1.19484e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3557 | 5.3557 | 5.3557 | 0.0 | 89.70 Neigh | 0.086329 | 0.086329 | 0.086329 | 0.0 | 1.45 Comm | 0.22269 | 0.22269 | 0.22269 | 0.0 | 3.73 Output | 0.016455 | 0.016455 | 0.016455 | 0.0 | 0.28 Modify | 0.021688 | 0.021688 | 0.021688 | 0.0 | 0.36 Other | | 0.268 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 45931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45931 -222.37985 -222.37985 -20.615265 6.4719302 -37.803654 -30.51407 -222.37985 0 46000 -222.37988 -222.37988 0.37384664 0.18181235 0.41610006 0.52362752 -222.37988 0 46100 -222.37988 -222.37988 0.12519953 0.1923643 -0.12542057 0.30865485 -222.37988 0 46200 -222.37988 -222.37988 -0.003474349 0.037918356 -0.069692315 0.021350912 -222.37988 0 46298 -222.37988 -222.37988 -0.0094873269 -0.01002143 -0.010413043 -0.0080275075 -222.37988 0 Loop time of 3.67243 on 1 procs for 367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.379851724 -222.379882357 -222.379882357 Force two-norm initial, final = 0.109385 3.79866e-05 Force max component initial, final = 0.0833882 2.29692e-05 Final line search alpha, max atom move = 1 2.29692e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2492 | 3.2492 | 3.2492 | 0.0 | 88.48 Neigh | 0.0711 | 0.0711 | 0.0711 | 0.0 | 1.94 Comm | 0.10386 | 0.10386 | 0.10386 | 0.0 | 2.83 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.02 Other | | 0.2474 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 46298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46298 -222.38672 -222.38672 -6.9526864 26.329365 -21.596884 -25.590541 -222.38672 0 46300 -222.38672 -222.38672 -2.9152756 -3.7509925 -3.7315691 -1.2632652 -222.38672 0 46400 -222.38674 -222.38674 0.537201 -0.065092793 0.97355358 0.7031422 -222.38674 0 46500 -222.38674 -222.38674 -0.2263459 -0.5188793 -0.24991997 0.089761583 -222.38674 0 46600 -222.38674 -222.38674 0.25465505 0.43047101 0.2090262 0.12446793 -222.38674 0 46700 -222.38674 -222.38674 -0.01139423 -0.0068067135 0.000154042 -0.027530019 -222.38674 0 46800 -222.38674 -222.38674 0.00058129506 0.0010403514 0.00099709707 -0.00029356331 -222.38674 0 46900 -222.38674 -222.38674 1.1609405e-05 -6.1852084e-05 -1.0868169e-05 0.00010754847 -222.38674 0 46916 -222.38674 -222.38674 1.7674606e-05 -3.0960218e-05 8.9610315e-05 -5.626279e-06 -222.38674 0 Loop time of 6.09195 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 = -222.386721106 -222.386742983 -222.386742983 Force two-norm initial, final = 0.0949699 2.10876e-07 Force max component initial, final = 0.0580751 1.97658e-07 Final line search alpha, max atom move = 1 1.97658e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4904 | 5.4904 | 5.4904 | 0.0 | 90.13 Neigh | 0.042914 | 0.042914 | 0.042914 | 0.0 | 0.70 Comm | 0.080154 | 0.080154 | 0.080154 | 0.0 | 1.32 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.021645 | 0.021645 | 0.021645 | 0.0 | 0.36 Other | | 0.4566 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 46916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46916 -222.39361 -222.39361 -6.9558273 27.06767 -22.239297 -25.695855 -222.39361 0 47000 -222.39363 -222.39363 0.24422349 0.32230782 0.26422682 0.14613582 -222.39363 0 47100 -222.39363 -222.39363 -0.07437801 -0.046876147 -0.043360366 -0.13289752 -222.39363 0 47200 -222.39363 -222.39363 0.17244725 0.18238176 0.20001593 0.13494405 -222.39363 0 47300 -222.39363 -222.39363 -0.0070920339 -0.0055718839 0.004537272 -0.02024149 -222.39363 0 47400 -222.39363 -222.39363 -0.0010068378 0.00068776796 -0.00090087092 -0.0028074106 -222.39363 0 47500 -222.39363 -222.39363 -0.0050053431 -0.003876272 -0.013397835 0.0022580778 -222.39363 0 47600 -222.39363 -222.39363 -2.4787079e-05 -2.3087102e-05 -0.00010447187 5.3197735e-05 -222.39363 0 47700 -222.39363 -222.39363 -5.5814394e-09 -1.7438827e-08 -4.4856775e-09 5.1801863e-09 -222.39363 0 47800 -222.39363 -222.39363 -1.0564506e-09 2.9252314e-10 -2.918451e-09 -5.4342378e-10 -222.39363 0 47900 -222.39363 -222.39363 -5.4027367e-10 3.9036557e-11 3.7831707e-10 -2.0381747e-09 -222.39363 0 47933 -222.39363 -222.39363 -1.4752551e-11 1.3701515e-10 7.0270659e-10 -8.839794e-10 -222.39363 0 Loop time of 10.0659 on 1 procs for 1017 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.393606313 -222.393628552 -222.393628552 Force two-norm initial, final = 0.096832 2.93693e-12 Force max component initial, final = 0.0597026 1.9498e-12 Final line search alpha, max atom move = 1 1.9498e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0967 | 9.0967 | 9.0967 | 0.0 | 90.37 Neigh | 0.065867 | 0.065867 | 0.065867 | 0.0 | 0.65 Comm | 0.1727 | 0.1727 | 0.1727 | 0.0 | 1.72 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0021138 | 0.0021138 | 0.0021138 | 0.0 | 0.02 Other | | 0.7282 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 47933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47933 -222.40054 -222.40054 20.501117 35.64921 10.952881 14.90126 -222.40054 0 48000 -222.40056 -222.40056 0.53256977 2.4235178 -2.4551884 1.6293799 -222.40056 0 48100 -222.40057 -222.40057 -0.39645512 -2.0174355 -0.16703464 0.99510481 -222.40057 0 48200 -222.40057 -222.40057 0.57404495 1.3441992 0.47521535 -0.097279743 -222.40057 0 48300 -222.40057 -222.40057 0.0095608822 0.1134344 0.042717465 -0.12746922 -222.40057 0 48400 -222.40057 -222.40057 0.12294334 -0.25118046 0.05206404 0.56794644 -222.40057 0 48500 -222.40057 -222.40057 -0.00032162873 -0.00090762108 -0.0020410946 0.0019838295 -222.40057 0 48600 -222.40057 -222.40057 -3.1410926e-05 0.00014819119 0.00024836611 -0.00049079008 -222.40057 0 48700 -222.40057 -222.40057 -1.5465323e-05 -7.8626247e-06 -2.3906968e-05 -1.4626377e-05 -222.40057 0 Loop time of 7.6046 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 = -222.400539754 -222.400568775 -222.400568775 Force two-norm initial, final = 0.0894922 6.49406e-08 Force max component initial, final = 0.0786293 5.27328e-08 Final line search alpha, max atom move = 1 5.27328e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9188 | 6.9188 | 6.9188 | 0.0 | 90.98 Neigh | 0.067009 | 0.067009 | 0.067009 | 0.0 | 0.88 Comm | 0.15128 | 0.15128 | 0.15128 | 0.0 | 1.99 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 0.02 Other | | 0.4658 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 48700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48700 -222.40751 -222.40751 -7.0540192 28.352184 -23.661555 -25.852686 -222.40751 0 48800 -222.40753 -222.40753 -0.30412672 -0.44375577 -0.57576051 0.10713613 -222.40753 0 48900 -222.40753 -222.40753 0.00036673808 -0.042727157 0.030769472 0.013057899 -222.40753 0 49000 -222.40753 -222.40753 0.00013681699 -0.00065627831 0.0015162869 -0.00044955757 -222.40753 0 49040 -222.40753 -222.40753 1.6758174e-05 6.5246788e-05 -6.0146554e-05 4.5174286e-05 -222.40753 0 Loop time of 3.38941 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 = -222.407508874 -222.407531554 -222.407531554 Force two-norm initial, final = 0.100399 6.84414e-07 Force max component initial, final = 0.0625377 1.43908e-07 Final line search alpha, max atom move = 1 1.43908e-07 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9963 | 2.9963 | 2.9963 | 0.0 | 88.40 Neigh | 0.094172 | 0.094172 | 0.094172 | 0.0 | 2.78 Comm | 0.066201 | 0.066201 | 0.066201 | 0.0 | 1.95 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.02 Other | | 0.2319 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 49040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49040 -222.41442 -222.41442 -6.988294 28.968181 -24.259503 -25.67356 -222.41442 0 49100 -222.41444 -222.41444 0.28499145 0.18805941 0.62058717 0.04632776 -222.41444 0 49200 -222.41444 -222.41444 0.3312774 0.79226921 -0.64859926 0.85016226 -222.41444 0 49300 -222.41444 -222.41444 0.13420449 0.031086758 0.3154848 0.056041924 -222.41444 0 49400 -222.41444 -222.41444 -0.2178288 -0.28999363 -0.072768404 -0.29072438 -222.41444 0 49500 -222.41444 -222.41444 -0.010088927 -0.013506095 -0.0073950983 -0.0093655868 -222.41444 0 49600 -222.41444 -222.41444 -0.00019934126 -0.00024114426 -0.00017928876 -0.00017759078 -222.41444 0 49700 -222.41444 -222.41444 -4.7807538e-06 -7.3708996e-06 -8.0939337e-06 1.1225719e-06 -222.41444 0 49800 -222.41444 -222.41444 -7.3197533e-09 8.4703395e-08 -9.2461393e-08 -1.4201262e-08 -222.41444 0 49900 -222.41444 -222.41444 1.4888261e-08 6.6720375e-09 3.8787334e-09 3.4114011e-08 -222.41444 0 49917 -222.41444 -222.41444 -2.6188885e-09 1.9478023e-08 -1.8039409e-08 -9.2952791e-09 -222.41444 0 Loop time of 8.63613 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.414419094 -222.414441696 -222.414441696 Force two-norm initial, final = 0.101705 6.25162e-11 Force max component initial, final = 0.0638954 4.296e-11 Final line search alpha, max atom move = 1 4.296e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6826 | 7.6826 | 7.6826 | 0.0 | 88.96 Neigh | 0.024872 | 0.024872 | 0.024872 | 0.0 | 0.29 Comm | 0.15061 | 0.15061 | 0.15061 | 0.0 | 1.74 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.0017788 | 0.0017788 | 0.0017788 | 0.0 | 0.02 Other | | 0.7759 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 49917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49917 -222.42125 -222.42125 -6.8945841 29.543959 -24.837369 -25.390343 -222.42125 0 50000 -222.42127 -222.42127 0.73255658 1.5470785 0.49696975 0.15362154 -222.42127 0 50100 -222.42127 -222.42127 0.034766746 0.040190247 0.030630685 0.033479305 -222.42127 0 50200 -222.42127 -222.42127 -0.0015997127 -0.0020393599 -0.0015690537 -0.0011907244 -222.42127 0 50300 -222.42127 -222.42127 -0.00012006284 -0.00012654742 -0.00011566656 -0.00011797454 -222.42127 0 50400 -222.42127 -222.42127 1.3100015e-08 1.407095e-08 7.349359e-09 1.7879736e-08 -222.42127 0 50416 -222.42127 -222.42127 9.9405879e-09 1.086268e-08 9.9402824e-09 9.0188018e-09 -222.42127 0 Loop time of 4.97177 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 = -222.421248948 -222.421271309 -222.421271309 Force two-norm initial, final = 0.102818 5.3413e-11 Force max component initial, final = 0.0651642 2.39579e-11 Final line search alpha, max atom move = 1 2.39579e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3702 | 4.3702 | 4.3702 | 0.0 | 87.90 Neigh | 0.11401 | 0.11401 | 0.11401 | 0.0 | 2.29 Comm | 0.101 | 0.101 | 0.101 | 0.0 | 2.03 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.021396 | 0.021396 | 0.021396 | 0.0 | 0.43 Other | | 0.365 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 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 : 50416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50416 -222.42797 -222.42797 -6.7719781 30.077722 -25.394015 -24.999641 -222.42797 0 50500 -222.42799 -222.42799 -0.12110715 0.16920759 0.34787718 -0.88040621 -222.42799 0 50600 -222.42799 -222.42799 0.012426312 0.010214839 0.031145795 -0.0040816987 -222.42799 0 50700 -222.42799 -222.42799 0.036879895 0.036025845 0.051740395 0.022873444 -222.42799 0 50800 -222.42799 -222.42799 -0.0093448732 -0.014377115 -0.0042350248 -0.0094224801 -222.42799 0 50891 -222.42799 -222.42799 -2.2028214e-07 8.7125281e-06 -6.9097838e-06 -2.4635908e-06 -222.42799 0 Loop time of 4.71545 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 = -222.427969595 -222.427991556 -222.427991556 Force two-norm initial, final = 0.103736 2.80713e-08 Force max component initial, final = 0.0663404 1.92153e-08 Final line search alpha, max atom move = 1 1.92153e-08 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2428 | 4.2428 | 4.2428 | 0.0 | 89.98 Neigh | 0.046544 | 0.046544 | 0.046544 | 0.0 | 0.99 Comm | 0.095592 | 0.095592 | 0.095592 | 0.0 | 2.03 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.058031 | 0.058031 | 0.058031 | 0.0 | 1.23 Other | | 0.2724 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 50891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50891 -222.43455 -222.43455 -6.6196992 30.567407 -25.928072 -24.498432 -222.43455 0 50900 -222.43457 -222.43457 1.7658623 -1.9297541 5.9144523 1.3128888 -222.43457 0 51000 -222.43457 -222.43457 -0.33653245 -0.41335302 0.070435989 -0.66668033 -222.43457 0 51100 -222.43457 -222.43457 0.18857658 0.69942387 0.14162319 -0.27531731 -222.43457 0 51200 -222.43457 -222.43457 -0.029482456 -0.051342452 -0.10132544 0.064220525 -222.43457 0 51300 -222.43457 -222.43457 0.0013856446 0.014840139 0.0086751259 -0.019358331 -222.43457 0 51325 -222.43457 -222.43457 -9.1507783e-05 -0.00057200688 -0.00046006269 0.00075754622 -222.43457 0 Loop time of 4.32724 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.434551296 -222.434572696 -222.434572696 Force two-norm initial, final = 0.104458 3.14745e-06 Force max component initial, final = 0.0674194 1.67086e-06 Final line search alpha, max atom move = 1 1.67086e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8701 | 3.8701 | 3.8701 | 0.0 | 89.43 Neigh | 0.086102 | 0.086102 | 0.086102 | 0.0 | 1.99 Comm | 0.037224 | 0.037224 | 0.037224 | 0.0 | 0.86 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.02 Other | | 0.3327 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 51325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51325 -222.44096 -222.44096 -6.4371042 31.01041 -26.43864 -23.883083 -222.44096 0 51400 -222.44098 -222.44098 -0.97019792 -1.4417699 0.30263315 -1.771457 -222.44098 0 51500 -222.44098 -222.44098 -0.19870617 -0.41311775 -0.22016062 0.037159856 -222.44098 0 51600 -222.44098 -222.44098 -0.011849913 -0.03977503 0.010854419 -0.0066291282 -222.44098 0 51686 -222.44098 -222.44098 4.2411807e-05 -0.0020760204 0.0021482419 5.5013974e-05 -222.44098 0 Loop time of 3.59789 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 = -222.440963465 -222.440984146 -222.440984146 Force two-norm initial, final = 0.104981 6.69305e-06 Force max component initial, final = 0.0683954 4.73821e-06 Final line search alpha, max atom move = 1 4.73821e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2339 | 3.2339 | 3.2339 | 0.0 | 89.88 Neigh | 0.065639 | 0.065639 | 0.065639 | 0.0 | 1.82 Comm | 0.083287 | 0.083287 | 0.083287 | 0.0 | 2.31 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.02 Other | | 0.2141 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51686 -222.44717 -222.44717 -6.2232116 31.404391 -26.920845 -23.153181 -222.44717 0 51700 -222.44719 -222.44719 -5.25843 -5.5363048 -1.0525957 -9.1863894 -222.44719 0 51800 -222.44719 -222.44719 -0.45565543 -0.53943849 -0.010380277 -0.81714754 -222.44719 0 51900 -222.44719 -222.44719 -0.0074677981 -0.11518681 -0.025534909 0.11831832 -222.44719 0 52000 -222.44719 -222.44719 -0.034044871 -0.037710954 -0.038027044 -0.026396615 -222.44719 0 52041 -222.44719 -222.44719 0.0169416 0.018915451 0.016459051 0.015450298 -222.44719 0 Loop time of 3.55233 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.447174739 -222.447194549 -222.447194549 Force two-norm initial, final = 0.105305 8.10436e-05 Force max component initial, final = 0.0692633 4.17156e-05 Final line search alpha, max atom move = 1 4.17156e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1579 | 3.1579 | 3.1579 | 0.0 | 88.90 Neigh | 0.031643 | 0.031643 | 0.031643 | 0.0 | 0.89 Comm | 0.075106 | 0.075106 | 0.075106 | 0.0 | 2.11 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.02 Other | | 0.2868 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 52041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52041 -222.45329 -222.45329 7.6107376 52.581459 -27.364029 -2.3852172 -222.45329 0 52100 -222.45331 -222.45331 0.052482521 1.2213448 0.25505979 -1.3189571 -222.45331 0 52200 -222.45331 -222.45331 0.62598016 -0.031675881 0.65109105 1.2585253 -222.45331 0 52300 -222.45331 -222.45331 0.18483462 -0.096952544 0.13672568 0.51473072 -222.45331 0 52400 -222.45331 -222.45331 0.2011048 0.037038819 -0.55260599 1.1188816 -222.45331 0 52500 -222.45331 -222.45331 0.0030440069 0.0022624618 -0.0017040635 0.0085736225 -222.45331 0 52600 -222.45331 -222.45331 0.0015246849 0.0143903 -0.0089728035 -0.00084344183 -222.45331 0 52700 -222.45331 -222.45331 6.6788089e-05 -0.00029270613 -7.9125001e-05 0.0005721954 -222.45331 0 52786 -222.45331 -222.45331 5.2729923e-06 -0.00023975856 0.0002855451 -2.996757e-05 -222.45331 0 Loop time of 7.32454 on 1 procs for 745 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.453292532 -222.453311086 -222.453311086 Force two-norm initial, final = 0.131282 8.28011e-07 Force max component initial, final = 0.115968 6.29817e-07 Final line search alpha, max atom move = 1 6.29817e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7017 | 6.7017 | 6.7017 | 0.0 | 91.50 Neigh | 0.024184 | 0.024184 | 0.024184 | 0.0 | 0.33 Comm | 0.14975 | 0.14975 | 0.14975 | 0.0 | 2.04 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.021855 | 0.021855 | 0.021855 | 0.0 | 0.30 Other | | 0.4268 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 52786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52786 -222.45915 -222.45915 -5.8981227 31.722743 -27.743327 -21.673784 -222.45915 0 52800 -222.45917 -222.45917 -4.6417431 -6.0966748 -0.85650882 -6.9720458 -222.45917 0 52900 -222.45917 -222.45917 0.10576335 0.049714432 0.32606382 -0.058488195 -222.45917 0 53000 -222.45917 -222.45917 0.068711664 0.034066949 0.092133267 0.079934776 -222.45917 0 53100 -222.45917 -222.45917 0.022940454 -0.063068968 0.040026156 0.091864174 -222.45917 0 53200 -222.45917 -222.45917 -0.0013393291 -0.00088429489 -0.01844848 0.015314788 -222.45917 0 53300 -222.45917 -222.45917 -8.5108143e-08 -1.2408624e-06 7.7155886e-07 2.1397908e-07 -222.45917 0 53400 -222.45917 -222.45917 1.278589e-08 2.1283503e-08 4.9726452e-09 1.2101523e-08 -222.45917 0 53493 -222.45917 -222.45917 -1.341319e-10 -2.1429097e-09 9.3188292e-10 8.0863109e-10 -222.45917 0 Loop time of 6.98601 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.45915147 -222.459169314 -222.459169314 Force two-norm initial, final = 0.105172 6.71965e-12 Force max component initial, final = 0.0699656 4.72593e-12 Final line search alpha, max atom move = 1 4.72593e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3014 | 6.3014 | 6.3014 | 0.0 | 90.20 Neigh | 0.046626 | 0.046626 | 0.046626 | 0.0 | 0.67 Comm | 0.18157 | 0.18157 | 0.18157 | 0.0 | 2.60 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.021818 | 0.021818 | 0.021818 | 0.0 | 0.31 Other | | 0.4344 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 53493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53493 -222.46471 -222.46471 -5.5864251 31.964899 -28.144733 -20.579441 -222.46471 0 53500 -222.46472 -222.46472 1.5549688 3.4494212 0.14516874 1.0703165 -222.46472 0 53600 -222.46473 -222.46473 -0.18023225 0.052249556 0.057430347 -0.65037665 -222.46473 0 53700 -222.46473 -222.46473 -0.035803693 0.15079989 -0.053364729 -0.20484624 -222.46473 0 53800 -222.46473 -222.46473 -0.0048679892 0.13038025 -0.06679009 -0.078194127 -222.46473 0 53900 -222.46473 -222.46473 0.015192725 0.022959623 0.018452556 0.0041659949 -222.46473 0 54000 -222.46473 -222.46473 0.0007674184 0.0012660293 3.6498744e-05 0.00099972721 -222.46473 0 54094 -222.46473 -222.46473 4.8318897e-06 2.1468353e-06 1.4509735e-05 -2.1609016e-06 -222.46473 0 Loop time of 5.95342 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.464710929 -222.464727518 -222.464727518 Force two-norm initial, final = 0.104916 7.40823e-08 Force max component initial, final = 0.0704987 3.20023e-08 Final line search alpha, max atom move = 1 3.20023e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3561 | 5.3561 | 5.3561 | 0.0 | 89.97 Neigh | 0.065803 | 0.065803 | 0.065803 | 0.0 | 1.11 Comm | 0.22626 | 0.22626 | 0.22626 | 0.0 | 3.80 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.02 Other | | 0.3038 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 54094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54094 -222.46994 -222.46994 -5.2419074 32.151268 -28.51519 -19.3618 -222.46994 0 54100 -222.46995 -222.46995 -3.360564 2.4764782 -6.3990272 -6.159143 -222.46995 0 54200 -222.46995 -222.46995 -0.35813485 -0.22834144 -0.66664734 -0.17941576 -222.46995 0 54300 -222.46995 -222.46995 0.24450374 0.37582852 0.28120167 0.076481037 -222.46995 0 54400 -222.46995 -222.46995 0.12812703 0.24272602 0.045224188 0.096430891 -222.46995 0 54500 -222.46995 -222.46995 0.0039836819 -0.021793353 0.044295842 -0.010551444 -222.46995 0 54600 -222.46995 -222.46995 8.7355488e-05 0.00010968873 2.0456344e-05 0.00013192139 -222.46995 0 54700 -222.46995 -222.46995 1.9482365e-07 8.3307965e-08 -3.9311506e-07 8.9427806e-07 -222.46995 0 54800 -222.46995 -222.46995 3.2651505e-07 3.1838946e-07 3.355694e-07 3.255863e-07 -222.46995 0 54900 -222.46995 -222.46995 8.7139871e-10 -2.7732699e-09 1.5660476e-10 5.2308612e-09 -222.46995 0 54931 -222.46995 -222.46995 -1.3849224e-09 -3.4144721e-09 -6.6988376e-10 -7.0411403e-11 -222.46995 0 Loop time of 8.26002 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 = -222.469936989 -222.469952234 -222.469952234 Force two-norm initial, final = 0.104486 8.58434e-12 Force max component initial, final = 0.0709088 7.53e-12 Final line search alpha, max atom move = 1 7.53e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4008 | 7.4008 | 7.4008 | 0.0 | 89.60 Neigh | 0.050179 | 0.050179 | 0.050179 | 0.0 | 0.61 Comm | 0.22696 | 0.22696 | 0.22696 | 0.0 | 2.75 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0016768 | 0.0016768 | 0.0016768 | 0.0 | 0.02 Other | | 0.58 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 15 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54931 -222.4748 -222.4748 -4.8644163 32.280351 -28.853715 -18.019885 -222.4748 0 55000 -222.47481 -222.47481 0.37603412 0.71003137 0.16784528 0.2502257 -222.47481 0 55100 -222.47481 -222.47481 -0.022432642 0.051089593 -0.028699868 -0.089687649 -222.47481 0 55200 -222.47481 -222.47481 0.0048858941 0.0042160627 -0.0046550456 0.015096665 -222.47481 0 55300 -222.47481 -222.47481 0.0042964881 0.0047751665 0.0029547016 0.005159596 -222.47481 0 55400 -222.47481 -222.47481 5.5879638e-07 6.8735324e-07 4.3442027e-07 5.5461564e-07 -222.47481 0 55500 -222.47481 -222.47481 2.072367e-09 7.0549992e-09 6.1458662e-09 -6.9837643e-09 -222.47481 0 55600 -222.47481 -222.47481 7.373536e-09 -4.6937515e-09 1.4879165e-08 1.1935195e-08 -222.47481 0 55676 -222.47481 -222.47481 -6.4349829e-09 3.1192002e-09 -1.0502577e-08 -1.1921572e-08 -222.47481 0 Loop time of 7.36125 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.474795914 -222.474809753 -222.474809753 Force two-norm initial, final = 0.103894 3.61319e-11 Force max component initial, final = 0.0711926 2.62927e-11 Final line search alpha, max atom move = 1 2.62927e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7028 | 6.7028 | 6.7028 | 0.0 | 91.06 Neigh | 0.042988 | 0.042988 | 0.042988 | 0.0 | 0.58 Comm | 0.12965 | 0.12965 | 0.12965 | 0.0 | 1.76 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 0.02 Other | | 0.4841 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 55676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55676 -222.47925 -222.47925 -4.4538955 32.35053 -29.158994 -16.553222 -222.47925 0 55700 -222.47927 -222.47927 -0.19306446 -1.2852904 0.35315375 0.35294332 -222.47927 0 55800 -222.47927 -222.47927 -0.0010864134 -0.026586344 0.020811258 0.0025158458 -222.47927 0 55900 -222.47927 -222.47927 0.00054206943 0.00057473028 0.00054225098 0.00050922705 -222.47927 0 56000 -222.47927 -222.47927 5.5198546e-06 4.4849591e-06 6.3543527e-06 5.7202518e-06 -222.47927 0 56100 -222.47927 -222.47927 2.2924698e-09 8.9164477e-08 -5.2767775e-08 -2.9519293e-08 -222.47927 0 56138 -222.47927 -222.47927 -9.8516489e-09 1.3434811e-09 -7.0371495e-08 3.9473067e-08 -222.47927 0 Loop time of 4.55973 on 1 procs for 462 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.479253858 -222.479266258 -222.479266258 Force two-norm initial, final = 0.103156 1.79812e-10 Force max component initial, final = 0.0713465 1.55205e-10 Final line search alpha, max atom move = 1 1.55205e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1059 | 4.1059 | 4.1059 | 0.0 | 90.05 Neigh | 0.038785 | 0.038785 | 0.038785 | 0.0 | 0.85 Comm | 0.074384 | 0.074384 | 0.074384 | 0.0 | 1.63 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.02 Other | | 0.3396 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 56138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56138 -222.48328 -222.48328 -4.0104497 32.360306 -29.42983 -14.961826 -222.48328 0 56200 -222.48329 -222.48329 -0.56333395 -1.0916849 0.4106204 -1.0089374 -222.48329 0 56300 -222.48329 -222.48329 -0.1274835 -0.19943381 -0.3568034 0.17378671 -222.48329 0 56400 -222.48329 -222.48329 -0.024956557 -0.048628584 0.031921036 -0.058162123 -222.48329 0 56500 -222.48329 -222.48329 0.038139018 -0.010710046 0.057010518 0.068116582 -222.48329 0 56600 -222.48329 -222.48329 -0.002915097 -0.0024946309 -0.0068325775 0.00058191751 -222.48329 0 56700 -222.48329 -222.48329 0.002684678 0.0026539242 0.0058339017 -0.00043379189 -222.48329 0 56800 -222.48329 -222.48329 -0.0014335006 -0.001495065 -0.00048696316 -0.0023184735 -222.48329 0 56866 -222.48329 -222.48329 4.3353254e-07 -0.00014362631 0.00010487254 4.0054371e-05 -222.48329 0 Loop time of 7.16528 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.483277026 -222.483287985 -222.483287985 Force two-norm initial, final = 0.102289 5.44918e-07 Force max component initial, final = 0.0713674 3.16731e-07 Final line search alpha, max atom move = 1 3.16731e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4214 | 6.4214 | 6.4214 | 0.0 | 89.62 Neigh | 0.041517 | 0.041517 | 0.041517 | 0.0 | 0.58 Comm | 0.18243 | 0.18243 | 0.18243 | 0.0 | 2.55 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.042122 | 0.042122 | 0.042122 | 0.0 | 0.59 Other | | 0.4776 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 56866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56866 -222.48696 -222.48696 10.050147 53.175483 -29.664973 6.6399317 -222.48696 0 56900 -222.48697 -222.48697 0.094352701 -0.063136633 0.10144744 0.2447473 -222.48697 0 57000 -222.48697 -222.48697 -0.033032645 -0.82420353 0.41248359 0.312622 -222.48697 0 57100 -222.48697 -222.48697 -0.072767993 -0.081415614 -0.076664994 -0.060223372 -222.48697 0 57103 -222.48697 -222.48697 -0.012485063 -0.0087319252 -0.011768643 -0.016954619 -222.48697 0 Loop time of 2.34248 on 1 procs for 237 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.486962122 -222.486974332 -222.486974332 Force two-norm initial, final = 0.135217 6.11912e-05 Force max component initial, final = 0.117272 3.73921e-05 Final line search alpha, max atom move = 1 3.73921e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1053 | 2.1053 | 2.1053 | 0.0 | 89.88 Neigh | 0.04037 | 0.04037 | 0.04037 | 0.0 | 1.72 Comm | 0.049711 | 0.049711 | 0.049711 | 0.0 | 2.12 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.02 Other | | 0.1465 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57103 -222.49017 -222.49017 -3.2395138 31.861307 -29.805693 -11.774155 -222.49017 0 57200 -222.49018 -222.49018 0.32921957 0.17000078 0.78725813 0.030399816 -222.49018 0 57300 -222.49018 -222.49018 0.16197093 0.085983958 0.29790155 0.10202728 -222.49018 0 57400 -222.49018 -222.49018 0.02534876 -0.082261706 0.099500969 0.058807016 -222.49018 0 57500 -222.49018 -222.49018 -0.010100144 0.012344725 0.0013653738 -0.04401053 -222.49018 0 57600 -222.49018 -222.49018 -0.0033988369 -0.0020084211 -0.0050191773 -0.0031689121 -222.49018 0 57700 -222.49018 -222.49018 -3.3539988e-05 -3.6442762e-05 -5.2359721e-05 -1.181748e-05 -222.49018 0 57754 -222.49018 -222.49018 2.0029317e-08 -4.9802255e-06 4.2506908e-06 7.8962264e-07 -222.49018 0 Loop time of 6.44622 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 = -222.490168064 -222.490176426 -222.490176426 Force two-norm initial, final = 0.099877 2.34297e-08 Force max component initial, final = 0.0702678 1.09828e-08 Final line search alpha, max atom move = 1 1.09828e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7948 | 5.7948 | 5.7948 | 0.0 | 89.89 Neigh | 0.045809 | 0.045809 | 0.045809 | 0.0 | 0.71 Comm | 0.1388 | 0.1388 | 0.1388 | 0.0 | 2.15 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.02 Other | | 0.4652 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 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 : 57754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57754 -222.49284 -222.49284 -2.6854939 31.694133 -29.955538 -9.7950775 -222.49284 0 57800 -222.49284 -222.49284 -0.4905994 -0.38419549 -0.50489529 -0.58270743 -222.49284 0 57900 -222.49284 -222.49284 -0.37248147 -0.10638823 -0.26865344 -0.74240275 -222.49284 0 58000 -222.49284 -222.49284 -0.11542858 0.038758654 -0.22486528 -0.16017911 -222.49284 0 58100 -222.49284 -222.49284 -0.1202856 -0.012481879 -0.14740768 -0.20096725 -222.49284 0 58200 -222.49284 -222.49284 -0.0018834974 -0.0067248057 -0.004967179 0.0060414923 -222.49284 0 58300 -222.49284 -222.49284 -1.4957073e-05 -1.6574081e-05 -1.127176e-05 -1.7025378e-05 -222.49284 0 58309 -222.49284 -222.49284 5.3605144e-07 -9.886446e-06 9.6822266e-06 1.8123737e-06 -222.49284 0 Loop time of 5.48208 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.492836343 -222.492843454 -222.492843454 Force two-norm initial, final = 0.0987318 4.91561e-08 Force max component initial, final = 0.0698986 2.18023e-08 Final line search alpha, max atom move = 1 2.18023e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9298 | 4.9298 | 4.9298 | 0.0 | 89.93 Neigh | 0.044526 | 0.044526 | 0.044526 | 0.0 | 0.81 Comm | 0.17539 | 0.17539 | 0.17539 | 0.0 | 3.20 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.021459 | 0.021459 | 0.021459 | 0.0 | 0.39 Other | | 0.3107 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58309 -222.49494 -222.49494 -2.1130419 31.4539 -30.078964 -7.7140619 -222.49494 0 58400 -222.49494 -222.49494 0.015420884 -0.22891085 0.12215632 0.15301719 -222.49494 0 58500 -222.49494 -222.49494 -0.010795558 -0.0086718134 0.0025952519 -0.026310113 -222.49494 0 58600 -222.49494 -222.49494 0.0052979234 0.0026898398 0.0062840577 0.0069198726 -222.49494 0 58700 -222.49494 -222.49494 -4.2018261e-05 -0.00014480439 5.7627666e-05 -3.8878058e-05 -222.49494 0 58777 -222.49494 -222.49494 -1.7475505e-08 -2.6637776e-08 -4.2424994e-09 -2.154624e-08 -222.49494 0 Loop time of 4.60281 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.494937638 -222.494943678 -222.494943678 Force two-norm initial, final = 0.0975855 8.03375e-11 Force max component initial, final = 0.0693684 5.87432e-11 Final line search alpha, max atom move = 1 5.87432e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2492 | 4.2492 | 4.2492 | 0.0 | 92.32 Neigh | 0.0024972 | 0.0024972 | 0.0024972 | 0.0 | 0.05 Comm | 0.094684 | 0.094684 | 0.094684 | 0.0 | 2.06 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.017253 | 0.017253 | 0.017253 | 0.0 | 0.37 Other | | 0.239 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 4 Dangerous builds = 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 : 58777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58777 -222.49644 -222.49644 -1.5106196 31.148647 -30.163326 -5.5171804 -222.49644 0 58800 -222.49645 -222.49645 -0.3410848 -0.13138947 -0.31355159 -0.57831333 -222.49645 0 58900 -222.49645 -222.49645 -0.10245026 -0.18530508 -0.030575739 -0.09146996 -222.49645 0 59000 -222.49645 -222.49645 -0.096069269 -1.8740117e-05 -0.13108107 -0.157108 -222.49645 0 59100 -222.49645 -222.49645 -0.082560525 -0.1676438 0.0079574521 -0.087995226 -222.49645 0 59200 -222.49645 -222.49645 0.0015481227 0.006311905 -0.0023928689 0.00072533212 -222.49645 0 59300 -222.49645 -222.49645 0.0057644542 0.0036350361 0.0047596531 0.0088986733 -222.49645 0 59323 -222.49645 -222.49645 -0.00095469114 0.00048660408 -0.0027507236 -0.00059995389 -222.49645 0 Loop time of 5.32878 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.496441155 -222.496446332 -222.496446332 Force two-norm initial, final = 0.0964644 6.35211e-06 Force max component initial, final = 0.0686948 6.06672e-06 Final line search alpha, max atom move = 1 6.06672e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8306 | 4.8306 | 4.8306 | 0.0 | 90.65 Neigh | 0.017508 | 0.017508 | 0.017508 | 0.0 | 0.33 Comm | 0.10132 | 0.10132 | 0.10132 | 0.0 | 1.90 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.02 Other | | 0.3781 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 2 Dangerous builds = 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 : 59323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59323 -222.49732 -222.49732 -0.88029683 30.778562 -30.210771 -3.2086816 -222.49732 0 59400 -222.49732 -222.49732 0.15532604 0.12021277 0.26663476 0.079130587 -222.49732 0 59500 -222.49732 -222.49732 -0.016368728 -0.02411728 -0.021317426 -0.0036714762 -222.49732 0 59600 -222.49732 -222.49732 -0.0010571492 0.00069889223 -0.0030194571 -0.00085088277 -222.49732 0 59700 -222.49732 -222.49732 -7.5958772e-07 -3.703788e-05 -5.6941242e-05 9.1700358e-05 -222.49732 0 59800 -222.49732 -222.49732 2.0539478e-08 3.1676981e-08 8.5582161e-08 -5.5640708e-08 -222.49732 0 59900 -222.49732 -222.49732 -6.679169e-10 -1.9590597e-09 -5.5367994e-12 -3.9154218e-11 -222.49732 0 59922 -222.49732 -222.49732 1.1695404e-09 3.4797091e-10 1.9206008e-09 1.2400495e-09 -222.49732 0 Loop time of 5.89785 on 1 procs for 599 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.497317267 -222.49732184 -222.49732184 Force two-norm initial, final = 0.0954175 5.70555e-12 Force max component initial, final = 0.0678784 4.23588e-12 Final line search alpha, max atom move = 1 4.23588e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4265 | 5.4265 | 5.4265 | 0.0 | 92.01 Neigh | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.02 Comm | 0.10367 | 0.10367 | 0.10367 | 0.0 | 1.76 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.02 Other | | 0.365 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 2 Dangerous builds = 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 : 59922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59922 -222.49754 -222.49754 -0.2205159 30.342185 -30.212623 -0.79111016 -222.49754 0 60000 -222.49754 -222.49754 -0.011039305 0.10134213 -0.18205844 0.047598396 -222.49754 0 60100 -222.49754 -222.49754 0.0094359969 0.096431641 0.0038075755 -0.071931225 -222.49754 0 60200 -222.49754 -222.49754 0.0027176028 0.011677456 0.0071831448 -0.010707792 -222.49754 0 60300 -222.49754 -222.49754 0.0019638562 0.0019772748 0.0015678574 0.0023464362 -222.49754 0 60400 -222.49754 -222.49754 1.2059056e-06 5.8272346e-06 -1.0952741e-06 -1.1142436e-06 -222.49754 0 60500 -222.49754 -222.49754 -1.3536814e-10 -2.5017021e-10 1.4682595e-09 -1.6241937e-09 -222.49754 0 60516 -222.49754 -222.49754 -1.2232188e-09 8.2282357e-10 -2.791604e-09 -1.700876e-09 -222.49754 0 Loop time of 5.82098 on 1 procs for 594 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.497537748 -222.497542019 -222.497542019 Force two-norm initial, final = 0.0944772 8.50049e-12 Force max component initial, final = 0.0669159 6.15687e-12 Final line search alpha, max atom move = 1 6.15687e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.288 | 5.288 | 5.288 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10309 | 0.10309 | 0.10309 | 0.0 | 1.77 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.02 Other | | 0.4285 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 60516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60516 -222.4972 -222.4972 0.34889181 -30.910386 30.702932 1.2541302 -222.4972 0 60600 -222.4972 -222.4972 -0.010915305 -0.0083011293 -0.00018851326 -0.024256273 -222.4972 0 60700 -222.4972 -222.4972 -0.0035728942 -0.00089784041 -0.0053885248 -0.0044323175 -222.4972 0 60778 -222.4972 -222.4972 7.4030938e-05 -7.4622015e-05 0.00033301483 -3.6300005e-05 -222.4972 0 Loop time of 2.58021 on 1 procs for 262 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.49719973 -222.497204149 -222.497204149 Force two-norm initial, final = 0.0961529 7.64447e-07 Force max component initial, final = 0.068169 7.34382e-07 Final line search alpha, max atom move = 1 7.34382e-07 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3342 | 2.3342 | 2.3342 | 0.0 | 90.47 Neigh | 0.021584 | 0.021584 | 0.021584 | 0.0 | 0.84 Comm | 0.090956 | 0.090956 | 0.090956 | 0.0 | 3.53 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.02 Other | | 0.1328 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 60778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60778 -222.49621 -222.49621 1.0050745 -31.354831 30.706809 3.6632451 -222.49621 0 60800 -222.49621 -222.49621 -0.015015771 0.039662105 0.14674895 -0.23145837 -222.49621 0 60900 -222.49621 -222.49621 0.10691198 0.092410042 -0.084697296 0.31302318 -222.49621 0 61000 -222.49621 -222.49621 0.0091591223 0.082816161 0.052287811 -0.10762661 -222.49621 0 61100 -222.49621 -222.49621 0.00042391797 -0.0030605524 0.0062017908 -0.0018694844 -222.49621 0 61200 -222.49621 -222.49621 0.00014917534 0.00014826041 0.00016511062 0.000134155 -222.49621 0 61225 -222.49621 -222.49621 9.8251454e-07 8.7058492e-07 8.2027626e-07 1.2566824e-06 -222.49621 0 Loop time of 4.41353 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.496209005 -222.496213789 -222.496213789 Force two-norm initial, final = 0.0971686 3.83654e-09 Force max component initial, final = 0.0691492 2.77145e-09 Final line search alpha, max atom move = 1 2.77145e-09 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9057 | 3.9057 | 3.9057 | 0.0 | 88.49 Neigh | 0.021591 | 0.021591 | 0.021591 | 0.0 | 0.49 Comm | 0.17119 | 0.17119 | 0.17119 | 0.0 | 3.88 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.02 Other | | 0.3139 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 61225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61225 -222.49459 -222.49459 1.6335249 -31.73256 30.668686 5.9644489 -222.49459 0 61300 -222.4946 -222.4946 -0.13898627 -0.61008513 0.15898066 0.034145645 -222.4946 0 61400 -222.4946 -222.4946 -0.00033290333 0.0096133687 -0.0065856194 -0.0040264593 -222.4946 0 61500 -222.4946 -222.4946 -0.0018331503 -0.0017129592 -0.0036349742 -0.00015151733 -222.4946 0 61600 -222.4946 -222.4946 -3.0035815e-06 7.7920399e-06 4.9128558e-06 -2.171564e-05 -222.4946 0 61700 -222.4946 -222.4946 1.7570024e-08 4.5591704e-08 -5.3465034e-09 1.246487e-08 -222.4946 0 61729 -222.4946 -222.4946 -2.8522733e-09 -7.1420783e-10 -5.4817565e-09 -2.3608556e-09 -222.4946 0 Loop time of 4.92631 on 1 procs for 504 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.494594294 -222.494599743 -222.494599743 Force two-norm initial, final = 0.0982854 2.03296e-11 Force max component initial, final = 0.0699824 1.20887e-11 Final line search alpha, max atom move = 1 1.20887e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5281 | 4.5281 | 4.5281 | 0.0 | 91.92 Neigh | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.03 Comm | 0.039001 | 0.039001 | 0.039001 | 0.0 | 0.79 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.021315 | 0.021315 | 0.021315 | 0.0 | 0.43 Other | | 0.3364 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 61729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61729 -222.49239 -222.49239 2.2330985 -32.043709 30.589926 8.1530777 -222.49239 0 61800 -222.49239 -222.49239 -0.087555137 -0.075317754 -0.099767192 -0.087580467 -222.49239 0 61900 -222.49239 -222.49239 -0.0020953041 -0.0094174201 -0.015112532 0.018244039 -222.49239 0 62000 -222.49239 -222.49239 0.00011610359 0.00022330049 -0.00059378094 0.00071879121 -222.49239 0 62032 -222.49239 -222.49239 -7.6771376e-05 -2.2694224e-05 -0.00031946486 0.00011184496 -222.49239 0 Loop time of 2.99312 on 1 procs for 303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.492385819 -222.492392183 -222.492392183 Force two-norm initial, final = 0.0994581 9.62436e-07 Force max component initial, final = 0.0706688 7.0451e-07 Final line search alpha, max atom move = 1 7.0451e-07 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7871 | 2.7871 | 2.7871 | 0.0 | 93.12 Neigh | 0.0025222 | 0.0025222 | 0.0025222 | 0.0 | 0.08 Comm | 0.088773 | 0.088773 | 0.088773 | 0.0 | 2.97 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.02 Other | | 0.1139 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 62032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62032 -222.48961 -222.48961 2.8024723 -32.288416 30.470411 10.225422 -222.48961 0 62100 -222.48962 -222.48962 0.17956472 -0.094079207 0.74347722 -0.11070384 -222.48962 0 62200 -222.48962 -222.48962 0.022855759 -0.1720044 0.35969885 -0.11912718 -222.48962 0 62300 -222.48962 -222.48962 -0.023600474 -0.070391324 0.042458951 -0.042869049 -222.48962 0 62400 -222.48962 -222.48962 0.00044060125 -0.0010524775 0.0016658152 0.00070846602 -222.48962 0 62500 -222.48962 -222.48962 0.00059389732 0.00045323303 0.00043592492 0.00089253402 -222.48962 0 62600 -222.48962 -222.48962 6.6705303e-05 0.00031345869 0.00057587122 -0.000689214 -222.48962 0 62623 -222.48962 -222.48962 -4.8280517e-05 0.00043350779 -0.00072085933 0.00014250999 -222.48962 0 Loop time of 5.81545 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.489614962 -222.489622441 -222.489622441 Force two-norm initial, final = 0.100642 1.88718e-06 Force max component initial, final = 0.0712089 1.58971e-06 Final line search alpha, max atom move = 1 1.58971e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2254 | 5.2254 | 5.2254 | 0.0 | 89.85 Neigh | 0.064896 | 0.064896 | 0.064896 | 0.0 | 1.12 Comm | 0.11551 | 0.11551 | 0.11551 | 0.0 | 1.99 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.017493 | 0.017493 | 0.017493 | 0.0 | 0.30 Other | | 0.3919 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 62623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62623 -222.48631 -222.48631 3.3408429 -32.466678 30.311089 12.178118 -222.48631 0 62700 -222.48632 -222.48632 -0.18781907 -0.35643987 -0.60595706 0.39893972 -222.48632 0 62800 -222.48632 -222.48632 0.011884485 -0.041381027 -0.0084038825 0.085438363 -222.48632 0 62900 -222.48632 -222.48632 0.018509072 0.12868059 0.032191124 -0.1053445 -222.48632 0 63000 -222.48632 -222.48632 -0.058089584 -0.05034693 -0.058673199 -0.065248623 -222.48632 0 63100 -222.48632 -222.48632 3.9447502e-07 9.8651227e-05 -8.3799283e-05 -1.3668518e-05 -222.48632 0 63200 -222.48632 -222.48632 3.0828208e-08 4.1973245e-06 -4.3758135e-06 2.7097367e-07 -222.48632 0 63300 -222.48632 -222.48632 7.9174761e-07 5.9654314e-07 -1.0529866e-06 2.8316863e-06 -222.48632 0 63400 -222.48632 -222.48632 2.7294555e-10 5.2769357e-09 6.9523655e-09 -1.1410465e-08 -222.48632 0 63453 -222.48632 -222.48632 -1.7628509e-08 -1.9857332e-09 -2.2800101e-08 -2.8099693e-08 -222.48632 0 Loop time of 8.17955 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.486314051 -222.486322801 -222.486322801 Force two-norm initial, final = 0.101799 8.0011e-11 Force max component initial, final = 0.0716025 6.19711e-11 Final line search alpha, max atom move = 1 6.19711e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.412 | 7.412 | 7.412 | 0.0 | 90.62 Neigh | 0.024138 | 0.024138 | 0.024138 | 0.0 | 0.30 Comm | 0.21028 | 0.21028 | 0.21028 | 0.0 | 2.57 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.001755 | 0.001755 | 0.001755 | 0.0 | 0.02 Other | | 0.5311 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 63453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63453 -222.48255 -222.48255 -3.0749929 -43.164144 30.113975 3.8251903 -222.48255 0 63500 -222.48256 -222.48256 -0.0057398129 -0.17437131 0.073347229 0.083804638 -222.48256 0 63600 -222.48256 -222.48256 -0.18590416 -0.2034556 -0.212837 -0.14141989 -222.48256 0 63700 -222.48256 -222.48256 -0.0056419356 -0.016280943 0.011678608 -0.012323472 -222.48256 0 63800 -222.48256 -222.48256 0.022080665 0.072367688 0.022144453 -0.028270146 -222.48256 0 63835 -222.48256 -222.48256 0.00010960677 0.0020025277 0.0014950638 -0.0031687712 -222.48256 0 Loop time of 3.79055 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.482550425 -222.482559825 -222.482559825 Force two-norm initial, final = 0.11659 1.58957e-05 Force max component initial, final = 0.0951956 6.98841e-06 Final line search alpha, max atom move = 1 6.98841e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5515 | 3.5515 | 3.5515 | 0.0 | 93.69 Neigh | 0.0025201 | 0.0025201 | 0.0025201 | 0.0 | 0.07 Comm | 0.030737 | 0.030737 | 0.030737 | 0.0 | 0.81 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.02 Other | | 0.2049 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 63835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63835 -222.47836 -222.47836 4.2188219 -32.792602 29.915236 15.533831 -222.47836 0 63900 -222.47838 -222.47838 -0.018921725 -0.74804461 2.1301279 -1.4388485 -222.47838 0 64000 -222.47838 -222.47838 -0.016275614 -0.0083836267 -0.021966042 -0.018477174 -222.47838 0 64100 -222.47838 -222.47838 -0.00023565272 -0.00047886224 -0.00019766478 -3.0431133e-05 -222.47838 0 64170 -222.47838 -222.47838 -2.3295211e-05 -3.8394742e-05 -2.3506288e-05 -7.984603e-06 -222.47838 0 Loop time of 3.33391 on 1 procs for 335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.478364908 -222.478376424 -222.478376424 Force two-norm initial, final = 0.104068 1.51981e-07 Force max component initial, final = 0.0723213 8.46823e-08 Final line search alpha, max atom move = 1 8.46823e-08 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.052 | 3.052 | 3.052 | 0.0 | 91.54 Neigh | 0.0038309 | 0.0038309 | 0.0038309 | 0.0 | 0.11 Comm | 0.07393 | 0.07393 | 0.07393 | 0.0 | 2.22 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.00 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.02 Other | | 0.2033 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 64170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64170 -222.47375 -222.47375 4.6587884 -32.781802 29.641178 17.116989 -222.47375 0 64200 -222.47376 -222.47376 0.13468554 -0.52608628 0.021671709 0.9084712 -222.47376 0 64300 -222.47376 -222.47376 -0.057270114 -0.036493551 -0.0060814884 -0.1292353 -222.47376 0 64400 -222.47376 -222.47376 0.010750266 0.0082684287 0.025788334 -0.0018059645 -222.47376 0 64500 -222.47376 -222.47376 -9.3142991e-05 -0.00045735238 8.2813228e-05 9.5110184e-05 -222.47376 0 64552 -222.47376 -222.47376 1.2173455e-06 2.2383914e-05 3.975551e-05 -5.8487388e-05 -222.47376 0 Loop time of 3.79854 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.473751284 -222.473764248 -222.473764248 Force two-norm initial, final = 0.104945 3.88556e-07 Force max component initial, final = 0.0722982 1.28989e-07 Final line search alpha, max atom move = 1 1.28989e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3796 | 3.3796 | 3.3796 | 0.0 | 88.97 Neigh | 0.043102 | 0.043102 | 0.043102 | 0.0 | 1.13 Comm | 0.10856 | 0.10856 | 0.10856 | 0.0 | 2.86 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.02 Other | | 0.2663 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 64552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64552 -222.46874 -222.46874 5.0656498 -32.707143 29.333042 18.571051 -222.46874 0 64600 -222.46876 -222.46876 -0.5195019 0.65393462 -1.4903375 -0.72210285 -222.46876 0 64700 -222.46876 -222.46876 0.29311335 -0.091527882 0.82010936 0.15075855 -222.46876 0 64800 -222.46876 -222.46876 -0.084366227 -0.16804354 -0.085830797 0.00077565413 -222.46876 0 64900 -222.46876 -222.46876 -0.042970454 0.0093388192 -0.12426967 -0.013980516 -222.46876 0 65000 -222.46876 -222.46876 -0.007223492 -0.0095026151 -0.005879643 -0.006288218 -222.46876 0 65100 -222.46876 -222.46876 -7.5382067e-05 -7.870436e-05 -0.0001170105 -3.043134e-05 -222.46876 0 65200 -222.46876 -222.46876 -5.6725513e-06 -2.1848979e-07 -9.4934683e-06 -7.3056957e-06 -222.46876 0 65300 -222.46876 -222.46876 -1.7164181e-06 -3.8908262e-07 -9.4165659e-07 -3.8185151e-06 -222.46876 0 65400 -222.46876 -222.46876 -4.769993e-09 -3.8305904e-09 -6.8526507e-09 -3.626738e-09 -222.46876 0 65470 -222.46876 -222.46876 -3.7436386e-10 -5.5344433e-10 -1.3561297e-09 7.8648244e-10 -222.46876 0 Loop time of 8.99195 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 = -222.468743022 -222.468757443 -222.468757443 Force two-norm initial, final = 0.105681 4.84938e-12 Force max component initial, final = 0.0721344 2.99078e-12 Final line search alpha, max atom move = 1 2.99078e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1303 | 8.1303 | 8.1303 | 0.0 | 90.42 Neigh | 0.0037889 | 0.0037889 | 0.0037889 | 0.0 | 0.04 Comm | 0.2049 | 0.2049 | 0.2049 | 0.0 | 2.28 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.022227 | 0.022227 | 0.022227 | 0.0 | 0.25 Other | | 0.6305 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 65470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65470 -222.46337 -222.46337 5.4390805 -32.57218 28.990256 19.899166 -222.46337 0 65500 -222.46339 -222.46339 -1.2474367 -2.7713047 -2.1315353 1.16053 -222.46339 0 65600 -222.46339 -222.46339 -0.082971929 -0.056981012 -0.078886863 -0.11304791 -222.46339 0 65700 -222.46339 -222.46339 -0.00065321375 0.012193306 -0.041782488 0.027629541 -222.46339 0 65799 -222.46339 -222.46339 0.0040161753 0.0065820809 -0.010516758 0.015983203 -222.46339 0 Loop time of 3.26351 on 1 procs for 329 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.463374337 -222.463390174 -222.463390174 Force two-norm initial, final = 0.106262 5.54437e-05 Force max component initial, final = 0.0718376 3.52504e-05 Final line search alpha, max atom move = 1 3.52504e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9332 | 2.9332 | 2.9332 | 0.0 | 89.88 Neigh | 0.037565 | 0.037565 | 0.037565 | 0.0 | 1.15 Comm | 0.069468 | 0.069468 | 0.069468 | 0.0 | 2.13 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.02 Other | | 0.2224 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 65799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65799 -222.45768 -222.45768 5.7831415 -32.371863 28.60374 21.117548 -222.45768 0 65800 -222.45768 -222.45768 -6.8933499 -6.7548214 -2.9887028 -10.936526 -222.45768 0 65900 -222.4577 -222.4577 -0.04121447 0.013663744 -0.074732464 -0.06257469 -222.4577 0 66000 -222.4577 -222.4577 -0.0060054064 -0.0014901747 -0.0057069994 -0.010819045 -222.4577 0 66100 -222.4577 -222.4577 -0.00029474348 0.00010924947 -0.00090017933 -9.3300578e-05 -222.4577 0 66200 -222.4577 -222.4577 -2.5581062e-07 4.8724365e-05 -5.0970985e-05 1.479188e-06 -222.4577 0 66217 -222.4577 -222.4577 -1.8617639e-09 2.4905914e-07 -2.3088443e-07 -2.3760002e-08 -222.4577 0 Loop time of 4.15631 on 1 procs for 418 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.457679284 -222.457696464 -222.457696464 Force two-norm initial, final = 0.106664 2.47165e-09 Force max component initial, final = 0.0713967 5.49344e-10 Final line search alpha, max atom move = 1 5.49344e-10 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7085 | 3.7085 | 3.7085 | 0.0 | 89.23 Neigh | 0.022632 | 0.022632 | 0.022632 | 0.0 | 0.54 Comm | 0.12577 | 0.12577 | 0.12577 | 0.0 | 3.03 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.02 Other | | 0.2983 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 66217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66217 -222.45169 -222.45169 6.0859533 -32.127792 28.206423 22.17923 -222.45169 0 66300 -222.45171 -222.45171 -0.30075198 -0.2029512 -1.5622897 0.86298498 -222.45171 0 66400 -222.45171 -222.45171 0.022959333 0.047867551 0.018443222 0.0025672252 -222.45171 0 66500 -222.45171 -222.45171 -0.00010139088 -7.7073654e-05 -9.6553423e-05 -0.00013054557 -222.45171 0 66556 -222.45171 -222.45171 1.1214011e-06 -2.1475523e-05 5.6059828e-05 -3.1220102e-05 -222.45171 0 Loop time of 3.35803 on 1 procs for 339 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.451691621 -222.451710057 -222.451710057 Force two-norm initial, final = 0.106901 1.49808e-07 Force max component initial, final = 0.0708594 1.23639e-07 Final line search alpha, max atom move = 1 1.23639e-07 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9853 | 2.9853 | 2.9853 | 0.0 | 88.90 Neigh | 0.021334 | 0.021334 | 0.021334 | 0.0 | 0.64 Comm | 0.11071 | 0.11071 | 0.11071 | 0.0 | 3.30 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.02 Other | | 0.2399 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 66556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66556 -222.44548 -222.44548 -0.55748876 -42.380455 27.768142 12.939847 -222.44548 0 66600 -222.44549 -222.44549 -0.61043683 0.16240689 -0.67869819 -1.3150192 -222.44549 0 66700 -222.44549 -222.44549 0.40657141 0.30932651 0.53550917 0.37487855 -222.44549 0 66800 -222.44549 -222.44549 0.053139129 0.051577662 0.072946071 0.034893653 -222.44549 0 66900 -222.44549 -222.44549 0.035506658 0.066889228 0.045306409 -0.0056756614 -222.44549 0 67000 -222.44549 -222.44549 -0.00058048665 0.00055655875 -0.011468551 0.009170532 -222.44549 0 67002 -222.44549 -222.44549 -0.00016285231 -0.00044329251 3.8337993e-05 -8.3602419e-05 -222.44549 0 Loop time of 4.4233 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.445475517 -222.445492834 -222.445492834 Force two-norm initial, final = 0.115936 4.2529e-06 Force max component initial, final = 0.0934734 9.77784e-07 Final line search alpha, max atom move = 1 9.77784e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8876 | 3.8876 | 3.8876 | 0.0 | 87.89 Neigh | 0.040427 | 0.040427 | 0.040427 | 0.0 | 0.91 Comm | 0.090193 | 0.090193 | 0.090193 | 0.0 | 2.04 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.02 Other | | 0.4039 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 67002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67002 -222.43907 -222.43907 6.4999602 -31.627051 27.334656 23.792275 -222.43907 0 67100 -222.4391 -222.4391 0.0047572024 -0.087595939 0.086331064 0.015536483 -222.4391 0 67200 -222.4391 -222.4391 -0.010305027 0.0025299317 -0.031796812 -0.0016481996 -222.4391 0 67300 -222.4391 -222.4391 -0.046674637 -0.040336126 -0.031866085 -0.0678217 -222.4391 0 67321 -222.4391 -222.4391 0.012270874 0.012320717 0.011858799 0.012633108 -222.4391 0 Loop time of 3.21842 on 1 procs for 319 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.439074823 -222.439095296 -222.439095296 Force two-norm initial, final = 0.106866 6.02306e-05 Force max component initial, final = 0.0697559 2.78629e-05 Final line search alpha, max atom move = 1 2.78629e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.779 | 2.779 | 2.779 | 0.0 | 86.35 Neigh | 0.049533 | 0.049533 | 0.049533 | 0.0 | 1.54 Comm | 0.073817 | 0.073817 | 0.073817 | 0.0 | 2.29 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.02 Other | | 0.3153 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 67321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67321 -222.43248 -222.43248 6.7208124 -31.20509 26.851443 24.516084 -222.43248 0 67400 -222.4325 -222.4325 -0.091629524 0.50307194 0.097737135 -0.87569765 -222.4325 0 67500 -222.4325 -222.4325 -0.0420562 0.089180653 0.38908293 -0.60443218 -222.4325 0 67600 -222.4325 -222.4325 0.024943181 0.31398471 -0.30326346 0.06410829 -222.4325 0 67700 -222.4325 -222.4325 0.0069303389 0.0080894766 0.015965589 -0.0032640488 -222.4325 0 67800 -222.4325 -222.4325 0.0036509172 0.0076581537 0.0036669859 -0.00037238791 -222.4325 0 67863 -222.4325 -222.4325 -0.0022262646 -0.0014046842 -0.0024980252 -0.0027760843 -222.4325 0 Loop time of 5.3912 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 = -222.43248274 -222.432504049 -222.432504049 Force two-norm initial, final = 0.106507 8.87712e-06 Force max component initial, final = 0.0688263 6.12288e-06 Final line search alpha, max atom move = 1 6.12288e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8094 | 4.8094 | 4.8094 | 0.0 | 89.21 Neigh | 0.046802 | 0.046802 | 0.046802 | 0.0 | 0.87 Comm | 0.13902 | 0.13902 | 0.13902 | 0.0 | 2.58 Output | 0.016411 | 0.016411 | 0.016411 | 0.0 | 0.30 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.02 Other | | 0.3785 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 67863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67863 -222.42573 -222.42573 6.8832958 -30.760611 26.315972 25.094526 -222.42573 0 67900 -222.42575 -222.42575 0.52511318 0.57215483 0.071964303 0.9312204 -222.42575 0 68000 -222.42575 -222.42575 -0.064609758 -0.15037955 -0.031401575 -0.012048146 -222.42575 0 68100 -222.42575 -222.42575 0.10777401 0.1421504 0.15942932 0.021742321 -222.42575 0 68200 -222.42575 -222.42575 -0.0034540383 0.03550066 -0.028603909 -0.017258865 -222.42575 0 68300 -222.42575 -222.42575 -3.0053696e-05 -0.00024559618 -0.00021365477 0.00036908987 -222.42575 0 68400 -222.42575 -222.42575 6.3891935e-07 3.2809898e-06 -3.458388e-06 2.0941562e-06 -222.42575 0 68500 -222.42575 -222.42575 6.8966049e-10 4.05146e-09 -1.3459728e-09 -6.3650573e-10 -222.42575 0 68564 -222.42575 -222.42575 9.570595e-10 -1.1877032e-09 1.5759157e-10 3.9012901e-09 -222.42575 0 Loop time of 6.93634 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.425728554 -222.42575058 -222.42575058 Force two-norm initial, final = 0.105921 1.31701e-11 Force max component initial, final = 0.067847 8.60476e-12 Final line search alpha, max atom move = 1 8.60476e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2291 | 6.2291 | 6.2291 | 0.0 | 89.80 Neigh | 0.029152 | 0.029152 | 0.029152 | 0.0 | 0.42 Comm | 0.18133 | 0.18133 | 0.18133 | 0.0 | 2.61 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.02 Other | | 0.4951 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 68564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68564 -222.41884 -222.41884 7.0316912 -30.25378 25.772448 25.576406 -222.41884 0 68600 -222.41886 -222.41886 -0.28023123 -0.30041768 -0.61012685 0.069850835 -222.41886 0 68700 -222.41887 -222.41887 0.055588677 0.41941265 0.42122023 -0.67386685 -222.41887 0 68800 -222.41887 -222.41887 -0.16253841 -0.34479896 -0.040113388 -0.10270289 -222.41887 0 68900 -222.41887 -222.41887 5.6701979e-07 -0.03050431 -0.14648161 0.17698762 -222.41887 0 69000 -222.41887 -222.41887 0.00180014 -0.00017691077 0.0031111602 0.0024661705 -222.41887 0 69100 -222.41887 -222.41887 2.4771467e-05 1.8485979e-05 1.0135275e-05 4.5693147e-05 -222.41887 0 69200 -222.41887 -222.41887 1.5808771e-09 8.8841342e-09 -5.8023811e-09 1.6608783e-09 -222.41887 0 69212 -222.41887 -222.41887 -9.8280806e-10 2.6364998e-09 -1.714024e-10 -5.4135216e-09 -222.41887 0 Loop time of 6.43562 on 1 procs for 648 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.418843019 -222.418865579 -222.418865579 Force two-norm initial, final = 0.105151 2.89503e-11 Force max component initial, final = 0.0667302 1.19404e-11 Final line search alpha, max atom move = 1 1.19404e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7458 | 5.7458 | 5.7458 | 0.0 | 89.28 Neigh | 0.089915 | 0.089915 | 0.089915 | 0.0 | 1.40 Comm | 0.18334 | 0.18334 | 0.18334 | 0.0 | 2.85 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.02 Other | | 0.415 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 20 Dangerous builds = 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 : 69212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69212 -222.41186 -222.41186 7.1478194 -29.70334 25.203039 25.94376 -222.41186 0 69300 -222.41188 -222.41188 -0.01773748 -0.20888117 0.11520995 0.040458779 -222.41188 0 69400 -222.41188 -222.41188 -0.18310579 -0.16068971 -0.21389042 -0.17473723 -222.41188 0 69500 -222.41188 -222.41188 -0.0049032972 -0.0082673853 -0.0058300365 -0.00061246963 -222.41188 0 69568 -222.41188 -222.41188 -8.3888064e-05 -0.0044308356 0.0023137538 0.0018654176 -222.41188 0 Loop time of 3.53778 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.41185594 -222.411878871 -222.411878871 Force two-norm initial, final = 0.104175 1.20123e-05 Force max component initial, final = 0.0655172 9.77385e-06 Final line search alpha, max atom move = 1 9.77385e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1447 | 3.1447 | 3.1447 | 0.0 | 88.89 Neigh | 0.046995 | 0.046995 | 0.046995 | 0.0 | 1.33 Comm | 0.086911 | 0.086911 | 0.086911 | 0.0 | 2.46 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.02 Other | | 0.2583 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 69568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69568 -222.4048 -222.4048 7.2346271 -29.114368 24.613914 26.204335 -222.4048 0 69600 -222.40482 -222.40482 0.35958934 0.73940178 -0.080114159 0.4194804 -222.40482 0 69700 -222.40482 -222.40482 -0.020663188 0.0044273084 0.045678593 -0.11209547 -222.40482 0 69800 -222.40482 -222.40482 0.016471391 0.037291785 -0.0066163263 0.018738714 -222.40482 0 69900 -222.40482 -222.40482 0.00033243932 -0.00034230044 0.00035623401 0.00098338439 -222.40482 0 70000 -222.40482 -222.40482 -1.6354149e-07 -3.2198571e-07 7.5558833e-09 -1.7619464e-07 -222.40482 0 70100 -222.40482 -222.40482 1.6562094e-08 3.3161522e-08 1.5206019e-08 1.3187408e-09 -222.40482 0 70132 -222.40482 -222.40482 1.0755041e-08 -1.6669246e-08 2.7705825e-08 2.1228543e-08 -222.40482 0 Loop time of 5.57819 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.404796226 -222.404819355 -222.404819355 Force two-norm initial, final = 0.103009 8.57046e-11 Force max component initial, final = 0.0642192 6.11112e-11 Final line search alpha, max atom move = 1 6.11112e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.999 | 4.999 | 4.999 | 0.0 | 89.62 Neigh | 0.086173 | 0.086173 | 0.086173 | 0.0 | 1.54 Comm | 0.10293 | 0.10293 | 0.10293 | 0.0 | 1.85 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.02 Other | | 0.3887 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 70132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70132 -222.39769 -222.39769 7.2932511 -28.475747 23.999579 26.355921 -222.39769 0 70200 -222.39771 -222.39771 -0.1635586 -0.16963666 0.089629676 -0.41066881 -222.39771 0 70300 -222.39771 -222.39771 -0.0012103641 -0.00097464408 -0.00032944749 -0.0023270006 -222.39771 0 70373 -222.39771 -222.39771 0.00096403022 0.0024123777 0.0012201456 -0.00074043257 -222.39771 0 Loop time of 2.42216 on 1 procs for 241 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.397691781 -222.397714962 -222.397714962 Force two-norm initial, final = 0.101624 6.49498e-06 Force max component initial, final = 0.0628117 5.32156e-06 Final line search alpha, max atom move = 1 5.32156e-06 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1218 | 2.1218 | 2.1218 | 0.0 | 87.60 Neigh | 0.049544 | 0.049544 | 0.049544 | 0.0 | 2.05 Comm | 0.050464 | 0.050464 | 0.050464 | 0.0 | 2.08 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.02 Other | | 0.1998 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 70373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70373 -222.3906 -222.3906 -6.4693243 -31.68613 6.3448783 5.9332783 -222.3906 0 70400 -222.39062 -222.39062 0.41783873 4.0319111 -1.6535914 -1.1248035 -222.39062 0 70500 -222.39062 -222.39062 0.04326826 0.35434984 0.28460828 -0.50915334 -222.39062 0 70600 -222.39062 -222.39062 0.022196644 0.15995562 -0.034601952 -0.058763737 -222.39062 0 70700 -222.39062 -222.39062 0.037904825 -0.10303789 0.084785024 0.13196734 -222.39062 0 70800 -222.39062 -222.39062 -0.015776679 -0.019997193 -0.02202252 -0.0053103238 -222.39062 0 70900 -222.39062 -222.39062 -1.7640097e-06 -6.0418728e-06 1.1317147e-05 -1.0567304e-05 -222.39062 0 70937 -222.39062 -222.39062 1.6259828e-08 3.8698734e-06 6.4708278e-06 -1.0291922e-05 -222.39062 0 Loop time of 5.61348 on 1 procs for 564 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.390601792 -222.390620664 -222.390620664 Force two-norm initial, final = 0.0737265 3.17789e-08 Force max component initial, final = 0.0698944 2.27017e-08 Final line search alpha, max atom move = 1 2.27017e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0887 | 5.0887 | 5.0887 | 0.0 | 90.65 Neigh | 0.044447 | 0.044447 | 0.044447 | 0.0 | 0.79 Comm | 0.22048 | 0.22048 | 0.22048 | 0.0 | 3.93 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.02 Other | | 0.2586 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 70937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70937 -222.38353 -222.38353 7.2546333 -27.122354 22.633277 26.252976 -222.38353 0 71000 -222.38356 -222.38356 -0.34066716 -1.0076609 0.59788799 -0.61222856 -222.38356 0 71100 -222.38356 -222.38356 -0.23722236 -0.38684393 -0.33175122 0.0069280732 -222.38356 0 71200 -222.38356 -222.38356 -0.15036974 -0.29693467 -0.31547963 0.16130507 -222.38356 0 71300 -222.38356 -222.38356 0.057282844 -0.19137204 0.029237823 0.33398275 -222.38356 0 71400 -222.38356 -222.38356 0.00075772043 0.00095286399 0.00047797923 0.00084231805 -222.38356 0 71500 -222.38356 -222.38356 8.242833e-07 1.4833355e-06 2.094618e-06 -1.1051036e-06 -222.38356 0 71600 -222.38356 -222.38356 -5.6837439e-08 -9.8426264e-08 -2.8671985e-08 -4.3414069e-08 -222.38356 0 71624 -222.38356 -222.38356 3.5628045e-09 3.6531837e-09 7.3266608e-09 -2.9143089e-10 -222.38356 0 Loop time of 6.78179 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.383534639 -222.383557369 -222.383557369 Force two-norm initial, final = 0.0981043 4.22019e-11 Force max component initial, final = 0.0598266 1.61609e-11 Final line search alpha, max atom move = 1 1.61609e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2076 | 6.2076 | 6.2076 | 0.0 | 91.53 Neigh | 0.049494 | 0.049494 | 0.049494 | 0.0 | 0.73 Comm | 0.10313 | 0.10313 | 0.10313 | 0.0 | 1.52 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.02 Other | | 0.42 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 71624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71624 -222.3765 -222.3765 7.2338348 -26.375882 21.965921 26.111465 -222.3765 0 71700 -222.37653 -222.37653 0.46776532 1.7978105 -0.14204218 -0.25247241 -222.37653 0 71800 -222.37653 -222.37653 -0.6662867 -0.22498279 -0.51675097 -1.2571263 -222.37653 0 71900 -222.37653 -222.37653 -0.30571529 -0.40447629 -0.37097706 -0.14169252 -222.37653 0 72000 -222.37653 -222.37653 -0.011916304 -0.085294811 -0.032489209 0.082035108 -222.37653 0 72067 -222.37653 -222.37653 0.00028615025 0.00060467762 0.000388162 -0.00013438888 -222.37653 0 Loop time of 4.4079 on 1 procs for 443 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.376504504 -222.376526824 -222.376526824 Force two-norm initial, final = 0.0961611 3.09381e-06 Force max component initial, final = 0.058181 1.3339e-06 Final line search alpha, max atom move = 1 1.3339e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0145 | 4.0145 | 4.0145 | 0.0 | 91.08 Neigh | 0.049458 | 0.049458 | 0.049458 | 0.0 | 1.12 Comm | 0.078117 | 0.078117 | 0.078117 | 0.0 | 1.77 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.02 Other | | 0.2647 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 72067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72067 -222.36957 -222.36957 20.88905 -6.5175306 38.167582 31.017099 -222.36957 0 72100 -222.3696 -222.3696 -1.4863138 -3.3845861 -3.2999952 2.22564 -222.3696 0 72200 -222.3696 -222.3696 0.92463157 1.7611597 1.4271374 -0.41440241 -222.3696 0 72300 -222.3696 -222.3696 -0.050795648 -0.027945889 0.19479875 -0.31923981 -222.3696 0 72400 -222.3696 -222.3696 0.27488038 0.1013797 0.32463259 0.39862887 -222.3696 0 72500 -222.3696 -222.3696 -0.070424711 0.0017705952 -0.18346612 -0.029578605 -222.3696 0 72600 -222.3696 -222.3696 -0.0012807657 -0.0021918064 0.00028810807 -0.0019385989 -222.3696 0 72666 -222.3696 -222.3696 -3.2218199e-05 -6.8036034e-05 0.00035216548 -0.00038078404 -222.3696 0 Loop time of 5.9933 on 1 procs for 599 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.369570636 -222.369601727 -222.369601727 Force two-norm initial, final = 0.110723 1.16164e-06 Force max component initial, final = 0.0841931 8.39982e-07 Final line search alpha, max atom move = 1 8.39982e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3327 | 5.3327 | 5.3327 | 0.0 | 88.98 Neigh | 0.11574 | 0.11574 | 0.11574 | 0.0 | 1.93 Comm | 0.10486 | 0.10486 | 0.10486 | 0.0 | 1.75 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.02 Other | | 0.4385 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 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 : 72666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72666 -222.36284 -222.36284 6.9153877 -24.962823 20.264519 25.444467 -222.36284 0 72700 -222.36286 -222.36286 0.12486376 -0.13405612 1.6108724 -1.102225 -222.36286 0 72800 -222.36286 -222.36286 0.0098092254 -0.052911276 0.082747245 -0.00040829351 -222.36286 0 72900 -222.36286 -222.36286 -0.0015738794 0.0023045932 -0.0081148137 0.0010885824 -222.36286 0 73000 -222.36286 -222.36286 -0.00037561061 -0.0009886361 0.00010526967 -0.00024346541 -222.36286 0 73052 -222.36286 -222.36286 9.601319e-07 3.7387208e-05 -4.6900486e-05 1.2393674e-05 -222.36286 0 Loop time of 3.86768 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.36284396 -222.362864914 -222.362864914 Force two-norm initial, final = 0.0914731 1.39982e-07 Force max component initial, final = 0.0561302 1.03461e-07 Final line search alpha, max atom move = 1 1.03461e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4293 | 3.4293 | 3.4293 | 0.0 | 88.67 Neigh | 0.090332 | 0.090332 | 0.090332 | 0.0 | 2.34 Comm | 0.11305 | 0.11305 | 0.11305 | 0.0 | 2.92 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.02 Other | | 0.234 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 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 : 73052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73052 -222.35621 -222.35621 6.8268224 -24.123357 19.559591 25.044233 -222.35621 0 73100 -222.35623 -222.35623 2.7367618 0.5343805 4.9226161 2.7532887 -222.35623 0 73200 -222.35624 -222.35624 0.37388546 0.84800845 -0.83184868 1.1054966 -222.35624 0 73300 -222.35624 -222.35624 0.041810017 0.91830598 -0.21848727 -0.57438866 -222.35624 0 73400 -222.35624 -222.35624 0.29495869 0.35659647 -0.062893096 0.5911727 -222.35624 0 73500 -222.35624 -222.35624 0.23169072 0.1460562 0.52637938 0.022636565 -222.35624 0 73600 -222.35624 -222.35624 -0.0027518305 0.030561684 0.0012453804 -0.040062556 -222.35624 0 73700 -222.35624 -222.35624 -0.00096463982 -0.00061814332 -0.00079393264 -0.0014818435 -222.35624 0 73800 -222.35624 -222.35624 0.00012854866 0.00012551957 0.00012908933 0.0001310371 -222.35624 0 73900 -222.35624 -222.35624 6.1596268e-09 1.4029246e-08 1.2275202e-09 3.2221141e-09 -222.35624 0 73988 -222.35624 -222.35624 -1.4630418e-09 7.8811941e-10 -5.8396677e-09 6.6242301e-10 -222.35624 0 Loop time of 9.38914 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.356206301 -222.35624289 -222.35624289 Force two-norm initial, final = 0.0890275 1.35842e-11 Force max component initial, final = 0.0552483 1.28828e-11 Final line search alpha, max atom move = 1 1.28828e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4798 | 8.4798 | 8.4798 | 0.0 | 90.32 Neigh | 0.12146 | 0.12146 | 0.12146 | 0.0 | 1.29 Comm | 0.15911 | 0.15911 | 0.15911 | 0.0 | 1.69 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0020742 | 0.0020742 | 0.0020742 | 0.0 | 0.02 Other | | 0.6263 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 73988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73988 -222.34984 -222.34984 6.5385279 -23.288473 18.68882 24.215237 -222.34984 0 74000 -222.34986 -222.34986 -1.2225537 -0.79105098 -2.5727906 -0.30381962 -222.34986 0 74100 -222.34986 -222.34986 0.036597561 0.63880072 -0.31122857 -0.21777947 -222.34986 0 74200 -222.34986 -222.34986 0.036217848 0.0037029849 0.012599827 0.092350732 -222.34986 0 74300 -222.34986 -222.34986 0.0058786784 0.035348339 0.015518868 -0.033231172 -222.34986 0 74400 -222.34986 -222.34986 -0.00019024937 -0.0031848493 -0.0012987191 0.0039128203 -222.34986 0 74500 -222.34986 -222.34986 -2.9654598e-08 -5.2656312e-08 -2.7814027e-08 -8.4934548e-09 -222.34986 0 74599 -222.34986 -222.34986 6.9511751e-09 -9.0193067e-09 1.1281773e-08 1.8591059e-08 -222.34986 0 Loop time of 6.07349 on 1 procs for 611 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.349844953 -222.349863995 -222.349863995 Force two-norm initial, final = 0.085815 5.72475e-11 Force max component initial, final = 0.0534221 4.10139e-11 Final line search alpha, max atom move = 1 4.10139e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3807 | 5.3807 | 5.3807 | 0.0 | 88.59 Neigh | 0.048208 | 0.048208 | 0.048208 | 0.0 | 0.79 Comm | 0.18626 | 0.18626 | 0.18626 | 0.0 | 3.07 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0013695 | 0.0013695 | 0.0013695 | 0.0 | 0.02 Other | | 0.4567 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 74599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74599 -222.34374 -222.34374 19.986508 -3.4622859 34.665401 28.756408 -222.34374 0 74600 -222.34374 -222.34374 -7.9756889 -16.357676 -1.1290368 -6.4403533 -222.34374 0 74700 -222.34376 -222.34376 0.19412666 0.24833584 0.39834667 -0.064302548 -222.34376 0 74800 -222.34376 -222.34376 0.76393618 0.73844532 0.78795062 0.76541259 -222.34376 0 74900 -222.34376 -222.34376 0.11894901 0.1582723 0.17235904 0.026215694 -222.34376 0 75000 -222.34376 -222.34376 0.00092297568 -0.01036896 0.0097640634 0.0033738241 -222.34376 0 75069 -222.34376 -222.34376 -0.00012029414 -0.00025099351 0.001008597 -0.0011184859 -222.34376 0 Loop time of 4.7279 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.343736134 -222.343763453 -222.343763453 Force two-norm initial, final = 0.100911 6.87907e-06 Force max component initial, final = 0.0764778 2.46763e-06 Final line search alpha, max atom move = 1 2.46763e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0887 | 4.0887 | 4.0887 | 0.0 | 86.48 Neigh | 0.17919 | 0.17919 | 0.17919 | 0.0 | 3.79 Comm | 0.019141 | 0.019141 | 0.019141 | 0.0 | 0.40 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 0.02 Other | | 0.4396 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 75069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75069 -222.33784 -222.33784 -7.7178109 -25.47273 -0.095031847 2.4143294 -222.33784 0 75100 -222.33785 -222.33785 -0.20003507 -0.1776685 0.98377669 -1.4062134 -222.33785 0 75200 -222.33785 -222.33785 -0.36567428 -0.059850301 -1.1057918 0.06861922 -222.33785 0 75300 -222.33785 -222.33785 0.10479564 0.89069584 -0.22547339 -0.35083553 -222.33785 0 75400 -222.33785 -222.33785 -0.29234366 -0.55993777 -0.1182813 -0.1988119 -222.33785 0 75500 -222.33785 -222.33785 0.0067075804 0.0026393736 0.011905079 0.0055782892 -222.33785 0 75600 -222.33785 -222.33785 7.5490845e-05 0.00077349979 -0.00044763515 -9.9392103e-05 -222.33785 0 75692 -222.33785 -222.33785 4.5366821e-07 -4.8293225e-07 4.9480339e-06 -3.104097e-06 -222.33785 0 Loop time of 6.15225 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 = -222.337836602 -222.337850995 -222.337850995 Force two-norm initial, final = 0.0576921 1.97312e-08 Force max component initial, final = 0.0561999 1.09165e-08 Final line search alpha, max atom move = 1 1.09165e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3945 | 5.3945 | 5.3945 | 0.0 | 87.68 Neigh | 0.043022 | 0.043022 | 0.043022 | 0.0 | 0.70 Comm | 0.16604 | 0.16604 | 0.16604 | 0.0 | 2.70 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.0013285 | 0.0013285 | 0.0013285 | 0.0 | 0.02 Other | | 0.5472 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 75692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75692 -222.33213 -222.33213 5.8217831 -20.747848 16.081012 22.132184 -222.33213 0 75700 -222.33214 -222.33214 -0.30776248 -1.8881192 -1.48082 2.4456518 -222.33214 0 75800 -222.33214 -222.33214 -0.17741435 0.064459299 -0.45400014 -0.1427022 -222.33214 0 75900 -222.33214 -222.33214 -0.0025986474 -0.024237304 0.016936367 -0.00049500452 -222.33214 0 76000 -222.33214 -222.33214 0.025844033 0.055605557 0.0010564503 0.020870093 -222.33214 0 76044 -222.33214 -222.33214 -0.0015362556 -0.0030171145 -0.0051990784 0.0036074262 -222.33214 0 Loop time of 3.53279 on 1 procs for 352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.33212569 -222.332141497 -222.332141497 Force two-norm initial, final = 0.0766919 2.96839e-05 Force max component initial, final = 0.0488289 1.14703e-05 Final line search alpha, max atom move = 1 1.14703e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1202 | 3.1202 | 3.1202 | 0.0 | 88.32 Neigh | 0.049497 | 0.049497 | 0.049497 | 0.0 | 1.40 Comm | 0.054738 | 0.054738 | 0.054738 | 0.0 | 1.55 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.02 Other | | 0.3074 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 76044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76044 -222.3266 -222.3266 5.6395265 -19.792453 15.327166 21.383867 -222.3266 0 76100 -222.32662 -222.32662 0.10870245 0.773833 -0.35550898 -0.092216669 -222.32662 0 76200 -222.32662 -222.32662 -0.12226952 -0.24329868 0.066235663 -0.18974553 -222.32662 0 76300 -222.32662 -222.32662 -0.010196219 -0.030556475 0.017417314 -0.017449495 -222.32662 0 76400 -222.32662 -222.32662 -0.00040855766 -0.00040873988 -0.00041322515 -0.00040370794 -222.32662 0 76484 -222.32662 -222.32662 7.7620176e-08 -2.0050457e-08 -1.0653978e-08 2.6356496e-07 -222.32662 0 Loop time of 4.39709 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.326603588 -222.326618268 -222.326618268 Force two-norm initial, final = 0.0735494 1.20782e-09 Force max component initial, final = 0.0471786 5.8149e-10 Final line search alpha, max atom move = 1 5.8149e-10 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0037 | 4.0037 | 4.0037 | 0.0 | 91.05 Neigh | 0.0683 | 0.0683 | 0.0683 | 0.0 | 1.55 Comm | 0.11094 | 0.11094 | 0.11094 | 0.0 | 2.52 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.02 Other | | 0.2131 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 76484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76484 -222.32128 -222.32128 5.4439654 -18.811754 14.575673 20.567978 -222.32128 0 76500 -222.32129 -222.32129 2.2109995 6.580293 -4.4122361 4.4649415 -222.32129 0 76600 -222.3213 -222.3213 -0.3753576 -0.33664904 -0.018717971 -0.7707058 -222.3213 0 76700 -222.3213 -222.3213 0.089538217 -0.0018325667 0.065118402 0.20532881 -222.3213 0 76800 -222.3213 -222.3213 0.066992343 0.079135093 0.34313428 -0.22129234 -222.3213 0 76900 -222.3213 -222.3213 -0.0059825687 -0.0044286051 -0.0054767486 -0.0080423525 -222.3213 0 77000 -222.3213 -222.3213 -6.1857983e-06 -9.1737606e-05 6.3274333e-05 9.905878e-06 -222.3213 0 77061 -222.3213 -222.3213 1.8912209e-07 4.7253418e-07 2.9246775e-06 -2.8298454e-06 -222.3213 0 Loop time of 5.72515 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.321283197 -222.321296761 -222.321296761 Force two-norm initial, final = 0.0702816 1.05606e-08 Force max component initial, final = 0.0453792 6.45268e-09 Final line search alpha, max atom move = 1 6.45268e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0702 | 5.0702 | 5.0702 | 0.0 | 88.56 Neigh | 0.0062833 | 0.0062833 | 0.0062833 | 0.0 | 0.11 Comm | 0.16426 | 0.16426 | 0.16426 | 0.0 | 2.87 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.02 Other | | 0.483 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 77061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77061 -222.31623 -222.31623 18.913835 -4.5955677 21.307322 40.029749 -222.31623 0 77100 -222.31627 -222.31627 -0.65767362 0.32099637 -0.55857801 -1.7354392 -222.31627 0 77200 -222.31627 -222.31627 0.37911982 -0.048481752 0.52936453 0.65647668 -222.31627 0 77300 -222.31627 -222.31627 -0.41346794 -0.081797784 -0.040913545 -1.1176925 -222.31627 0 77400 -222.31627 -222.31627 -0.19531279 0.1979376 0.12971786 -0.91359384 -222.31627 0 77500 -222.31627 -222.31627 0.47402465 0.4244663 0.58941429 0.40819336 -222.31627 0 77600 -222.31627 -222.31627 -0.072952983 -0.041214819 -0.11895319 -0.058690943 -222.31627 0 77664 -222.31627 -222.31627 -0.0060132948 -0.019590998 0.012954305 -0.011403191 -222.31627 0 Loop time of 5.94789 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 = -222.316230127 -222.316269326 -222.316269326 Force two-norm initial, final = 0.101736 8.05367e-05 Force max component initial, final = 0.0883189 4.32267e-05 Final line search alpha, max atom move = 1 4.32267e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4443 | 5.4443 | 5.4443 | 0.0 | 91.53 Neigh | 0.029083 | 0.029083 | 0.029083 | 0.0 | 0.49 Comm | 0.11634 | 0.11634 | 0.11634 | 0.0 | 1.96 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 0.02 Other | | 0.3567 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 77664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77664 -222.31152 -222.31152 4.8227279 -16.862679 12.907562 18.4233 -222.31152 0 77700 -222.31153 -222.31153 0.10946214 0.10653439 0.06062152 0.16123049 -222.31153 0 77800 -222.31153 -222.31153 0.0018768576 0.037945174 0.0045493086 -0.03686391 -222.31153 0 77900 -222.31153 -222.31153 -0.00035723077 0.0026617452 -0.004747832 0.0010143945 -222.31153 0 78000 -222.31153 -222.31153 0.00052213966 0.00045466474 0.00049605538 0.00061569885 -222.31153 0 78100 -222.31153 -222.31153 -2.2753713e-09 1.0079283e-10 -1.6935666e-10 -6.75755e-09 -222.31153 0 78200 -222.31153 -222.31153 -1.1353287e-10 7.7004936e-10 5.8962513e-10 -1.7002731e-09 -222.31153 0 78300 -222.31153 -222.31153 -4.7050402e-10 -7.0394663e-10 -1.4489948e-10 -5.6266596e-10 -222.31153 0 78311 -222.31153 -222.31153 3.0942701e-09 1.9483602e-09 6.9617286e-10 6.6382773e-09 -222.31153 0 Loop time of 6.38214 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.311520704 -222.311531705 -222.311531705 Force two-norm initial, final = 0.0628417 1.64586e-11 Force max component initial, final = 0.0406498 1.46468e-11 Final line search alpha, max atom move = 1 1.46468e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6817 | 5.6817 | 5.6817 | 0.0 | 89.03 Neigh | 0.047047 | 0.047047 | 0.047047 | 0.0 | 0.74 Comm | 0.081338 | 0.081338 | 0.081338 | 0.0 | 1.27 Output | 0.020575 | 0.020575 | 0.020575 | 0.0 | 0.32 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.02 Other | | 0.5501 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 78311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78311 -222.30702 -222.30702 4.590717 -15.818979 12.121721 17.469409 -222.30702 0 78400 -222.30703 -222.30703 0.044355914 0.0026792487 0.12106024 0.0093282546 -222.30703 0 78500 -222.30703 -222.30703 0.022130256 0.012035662 -0.0031275849 0.057482691 -222.30703 0 78600 -222.30703 -222.30703 0.0099751167 0.026363447 0.014663057 -0.011101154 -222.30703 0 78700 -222.30703 -222.30703 0.00014269729 0.00014290343 0.00013751402 0.00014767444 -222.30703 0 78800 -222.30703 -222.30703 1.00289e-08 9.7957612e-09 1.1785274e-08 8.5056658e-09 -222.30703 0 78900 -222.30703 -222.30703 -1.263566e-08 -2.5748108e-08 -5.3095098e-10 -1.1627922e-08 -222.30703 0 78941 -222.30703 -222.30703 4.5911313e-09 1.500526e-08 1.1117521e-09 -2.3436187e-09 -222.30703 0 Loop time of 6.21271 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.307024156 -222.30703404 -222.30703404 Force two-norm initial, final = 0.0592482 3.58526e-11 Force max component initial, final = 0.0385455 3.31097e-11 Final line search alpha, max atom move = 1 3.31097e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5928 | 5.5928 | 5.5928 | 0.0 | 90.02 Neigh | 0.026688 | 0.026688 | 0.026688 | 0.0 | 0.43 Comm | 0.18257 | 0.18257 | 0.18257 | 0.0 | 2.94 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.02 Other | | 0.4091 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 78941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78941 -222.30278 -222.30278 4.3401918 -14.780767 11.343256 16.458087 -222.30278 0 79000 -222.30279 -222.30279 -0.372228 -0.77544477 0.4923017 -0.83354092 -222.30279 0 79065 -222.30279 -222.30279 0.0051571726 0.00098284268 -0.019493234 0.03398191 -222.30279 0 Loop time of 1.26969 on 1 procs for 124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.302779187 -222.302787953 -222.302787953 Force two-norm initial, final = 0.0555843 9.37135e-05 Force max component initial, final = 0.0363145 7.498e-05 Final line search alpha, max atom move = 1 7.498e-05 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1006 | 1.1006 | 1.1006 | 0.0 | 86.68 Neigh | 0.026668 | 0.026668 | 0.026668 | 0.0 | 2.10 Comm | 0.045816 | 0.045816 | 0.045816 | 0.0 | 3.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Other | | 0.09631 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 79065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79065 -222.2988 -222.2988 4.0833211 -13.728904 10.540459 15.438408 -222.2988 0 79100 -222.2988 -222.2988 0.1264799 0.15772645 0.065355795 0.15635745 -222.2988 0 79200 -222.2988 -222.2988 -0.23710312 0.0082013098 -0.30220415 -0.41730652 -222.2988 0 79300 -222.2988 -222.2988 -0.012524007 0.0013633514 -0.016892393 -0.02204298 -222.2988 0 79336 -222.2988 -222.2988 -0.0049165734 0.0041895649 -0.0047344491 -0.014204836 -222.2988 0 Loop time of 2.70467 on 1 procs for 271 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.29879644 -222.298804162 -222.298804162 Force two-norm initial, final = 0.0518631 4.23833e-05 Force max component initial, final = 0.034065 3.13429e-05 Final line search alpha, max atom move = 1 3.13429e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5202 | 2.5202 | 2.5202 | 0.0 | 93.18 Neigh | 0.0063763 | 0.0063763 | 0.0063763 | 0.0 | 0.24 Comm | 0.010588 | 0.010588 | 0.010588 | 0.0 | 0.39 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.02 Other | | 0.1668 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 79336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79336 -222.29509 -222.29509 3.8005493 -12.662935 9.7672982 14.297285 -222.29509 0 79400 -222.29509 -222.29509 0.57690364 0.51399722 -0.23995233 1.456666 -222.29509 0 79500 -222.29509 -222.29509 0.036410233 0.048132974 0.026839407 0.034258319 -222.29509 0 79600 -222.29509 -222.29509 0.0002303651 0.00029012478 0.00029242709 0.00010854343 -222.29509 0 79700 -222.29509 -222.29509 -1.3382133e-05 -1.1994921e-05 -1.4508024e-05 -1.3643453e-05 -222.29509 0 79800 -222.29509 -222.29509 1.0396212e-08 1.1393782e-07 -2.1889868e-08 -6.0859313e-08 -222.29509 0 79880 -222.29509 -222.29509 8.3858405e-09 4.7157285e-09 1.9034704e-08 1.4070889e-09 -222.29509 0 Loop time of 5.34991 on 1 procs for 544 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.295085855 -222.295092493 -222.295092493 Force two-norm initial, final = 0.0479758 4.35121e-11 Force max component initial, final = 0.0315474 4.20006e-11 Final line search alpha, max atom move = 1 4.20006e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.859 | 4.859 | 4.859 | 0.0 | 90.82 Neigh | 0.04171 | 0.04171 | 0.04171 | 0.0 | 0.78 Comm | 0.11401 | 0.11401 | 0.11401 | 0.0 | 2.13 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.02 Other | | 0.334 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 79880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79880 -222.29166 -222.29166 3.5231238 -11.594021 8.9803282 13.183064 -222.29166 0 79900 -222.29166 -222.29166 -1.7750109 -4.9447536 -1.6703409 1.2900617 -222.29166 0 80000 -222.29166 -222.29166 0.20779983 0.53240482 -0.1372536 0.22824827 -222.29166 0 80100 -222.29166 -222.29166 0.07526206 0.022638788 0.098336964 0.10481043 -222.29166 0 80200 -222.29166 -222.29166 0.034671273 -0.058562387 0.12952563 0.03305058 -222.29166 0 80300 -222.29166 -222.29166 -0.00093381564 0.010834559 -0.009873283 -0.0037627225 -222.29166 0 80400 -222.29166 -222.29166 -5.3343265e-05 -0.00013327471 -3.600523e-05 9.25014e-06 -222.29166 0 80500 -222.29166 -222.29166 -5.5988458e-07 1.3213278e-06 -2.5544622e-06 -4.4651934e-07 -222.29166 0 80600 -222.29166 -222.29166 -2.9152426e-09 2.9319943e-09 -6.9829172e-09 -4.694805e-09 -222.29166 0 80700 -222.29166 -222.29166 9.8744751e-11 3.3578653e-10 -5.7294942e-10 5.3339714e-10 -222.29166 0 80755 -222.29166 -222.29166 -3.726257e-10 -1.7432495e-10 -7.3584377e-10 -2.0770839e-10 -222.29166 0 Loop time of 8.60633 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 = -222.291656256 -222.291661902 -222.291661902 Force two-norm initial, final = 0.0441079 2.07053e-12 Force max component initial, final = 0.0290891 1.62367e-12 Final line search alpha, max atom move = 1 1.62367e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7413 | 7.7413 | 7.7413 | 0.0 | 89.95 Neigh | 0.0254 | 0.0254 | 0.0254 | 0.0 | 0.30 Comm | 0.25258 | 0.25258 | 0.25258 | 0.0 | 2.93 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.022159 | 0.022159 | 0.022159 | 0.0 | 0.26 Other | | 0.5646 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 80755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80755 -222.28852 -222.28852 3.2320079 -10.511526 8.1851945 12.022355 -222.28852 0 80800 -222.28852 -222.28852 -0.066557155 -0.16699765 0.070379309 -0.10305312 -222.28852 0 80900 -222.28852 -222.28852 0.0045897232 0.042856251 -0.0028923866 -0.026194695 -222.28852 0 81000 -222.28852 -222.28852 0.0030553351 -0.014323844 0.023094747 0.00039510182 -222.28852 0 81100 -222.28852 -222.28852 0.0026754668 0.0055170766 -0.012933171 0.015442494 -222.28852 0 81200 -222.28852 -222.28852 -4.5743846e-06 -2.9407926e-05 1.9986269e-05 -4.3014965e-06 -222.28852 0 81300 -222.28852 -222.28852 -8.940962e-06 -8.1474051e-06 -7.5118598e-06 -1.1163621e-05 -222.28852 0 81400 -222.28852 -222.28852 -6.0823454e-08 -1.296527e-07 -2.1209586e-08 -3.1608075e-08 -222.28852 0 81500 -222.28852 -222.28852 2.7713066e-08 1.7979825e-08 3.8209551e-08 2.6949823e-08 -222.28852 0 81566 -222.28852 -222.28852 -1.0505441e-09 -7.2263111e-10 -5.4045417e-09 2.9755405e-09 -222.28852 0 Loop time of 7.96339 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.288515784 -222.288520498 -222.288520498 Force two-norm initial, final = 0.0401441 1.3781e-11 Force max component initial, final = 0.0265282 1.19255e-11 Final line search alpha, max atom move = 1 1.19255e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2938 | 7.2938 | 7.2938 | 0.0 | 91.59 Neigh | 0.003772 | 0.003772 | 0.003772 | 0.0 | 0.05 Comm | 0.13167 | 0.13167 | 0.13167 | 0.0 | 1.65 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0016923 | 0.0016923 | 0.0016923 | 0.0 | 0.02 Other | | 0.5322 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 81566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81566 -222.28567 -222.28567 2.933015 -9.4207003 7.3870802 10.832665 -222.28567 0 81600 -222.28568 -222.28568 0.28719416 1.8795526 -0.88831984 -0.12965023 -222.28568 0 81700 -222.28568 -222.28568 0.0026747213 -0.0012929318 -0.012822261 0.022139357 -222.28568 0 81800 -222.28568 -222.28568 -0.00036626954 0.0047779424 -0.00075173665 -0.0051250144 -222.28568 0 81900 -222.28568 -222.28568 9.7814655e-05 -0.0058010908 0.0020915051 0.0040030297 -222.28568 0 82000 -222.28568 -222.28568 1.5104469e-06 1.9520318e-06 -2.5597402e-06 5.1390491e-06 -222.28568 0 82100 -222.28568 -222.28568 1.3411954e-08 -3.4756306e-07 -3.6365561e-07 7.5145452e-07 -222.28568 0 82104 -222.28568 -222.28568 6.8361933e-10 1.3988154e-08 2.967478e-09 -1.4904774e-08 -222.28568 0 Loop time of 5.34584 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.285671702 -222.285675553 -222.285675553 Force two-norm initial, final = 0.0361227 2.09197e-10 Force max component initial, final = 0.0239033 4.40814e-11 Final line search alpha, max atom move = 1 4.40814e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7543 | 4.7543 | 4.7543 | 0.0 | 88.93 Neigh | 0.044611 | 0.044611 | 0.044611 | 0.0 | 0.83 Comm | 0.17911 | 0.17911 | 0.17911 | 0.0 | 3.35 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.02 Other | | 0.3664 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 82104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82104 -222.28313 -222.28313 2.6270282 -8.3225651 6.5864029 9.6172467 -222.28313 0 82200 -222.28313 -222.28313 0.063939028 0.011470863 -0.010736461 0.19108268 -222.28313 0 82300 -222.28313 -222.28313 0.048214497 0.082693884 0.03999211 0.021957497 -222.28313 0 82400 -222.28313 -222.28313 0.011948125 0.034284492 -0.016375904 0.017935787 -222.28313 0 82500 -222.28313 -222.28313 -0.0015886927 0.014509538 0.0096844769 -0.028960093 -222.28313 0 82600 -222.28313 -222.28313 0.0024904822 0.0031339514 0.0017045877 0.0026329075 -222.28313 0 82700 -222.28313 -222.28313 7.6221039e-07 -1.1515532e-06 9.0115209e-07 2.5370323e-06 -222.28313 0 82731 -222.28313 -222.28313 7.3846913e-08 -1.2702167e-07 -9.373566e-08 4.4229807e-07 -222.28313 0 Loop time of 6.18066 on 1 procs for 627 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.283130459 -222.283133523 -222.283133523 Force two-norm initial, final = 0.0320505 1.71403e-09 Force max component initial, final = 0.0212215 9.75974e-10 Final line search alpha, max atom move = 1 9.75974e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5452 | 5.5452 | 5.5452 | 0.0 | 89.72 Neigh | 0.022895 | 0.022895 | 0.022895 | 0.0 | 0.37 Comm | 0.17798 | 0.17798 | 0.17798 | 0.0 | 2.88 Output | 0.020553 | 0.020553 | 0.020553 | 0.0 | 0.33 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.02 Other | | 0.4128 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 82731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82731 -222.2809 -222.2809 2.3149197 -7.218109 5.7835563 8.3793118 -222.2809 0 82800 -222.2809 -222.2809 0.014171781 -0.032256801 0.062033094 0.012739049 -222.2809 0 82900 -222.2809 -222.2809 -0.020165662 0.018311919 -0.038213018 -0.040595888 -222.2809 0 83000 -222.2809 -222.2809 -0.001328889 -0.0025304596 -0.00068383134 -0.00077237606 -222.2809 0 83019 -222.2809 -222.2809 0.0001306718 0.00015359335 8.0678211e-05 0.00015774385 -222.2809 0 Loop time of 2.84828 on 1 procs for 288 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.280897699 -222.28090006 -222.28090006 Force two-norm initial, final = 0.0279346 7.46855e-07 Force max component initial, final = 0.01849 3.4808e-07 Final line search alpha, max atom move = 1 3.4808e-07 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6014 | 2.6014 | 2.6014 | 0.0 | 91.33 Neigh | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.04 Comm | 0.084023 | 0.084023 | 0.084023 | 0.0 | 2.95 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.016919 | 0.016919 | 0.016919 | 0.0 | 0.59 Other | | 0.1446 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 83019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83019 -222.27898 -222.27898 1.997682 -6.1081388 4.9789945 7.1221901 -222.27898 0 83100 -222.27898 -222.27898 -0.02807575 -0.23746143 -0.052609416 0.2058436 -222.27898 0 83200 -222.27898 -222.27898 0.067707598 0.025613328 0.055998747 0.12151072 -222.27898 0 83300 -222.27898 -222.27898 -0.00011595855 0.00021356827 -0.00034624444 -0.00021519947 -222.27898 0 83400 -222.27898 -222.27898 3.8860593e-05 3.9872415e-05 3.7560149e-05 3.9149215e-05 -222.27898 0 83500 -222.27898 -222.27898 2.1928619e-09 5.9993569e-09 6.5404937e-09 -5.961265e-09 -222.27898 0 83600 -222.27898 -222.27898 6.0075229e-09 1.2669808e-08 1.9767388e-11 5.3329931e-09 -222.27898 0 83632 -222.27898 -222.27898 5.8810129e-10 2.927922e-10 -9.6122884e-10 2.4327405e-09 -222.27898 0 Loop time of 6.01557 on 1 procs for 613 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.278978277 -222.278980024 -222.278980024 Force two-norm initial, final = 0.0237823 6.38177e-12 Force max component initial, final = 0.0157161 5.36815e-12 Final line search alpha, max atom move = 1 5.36815e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3101 | 5.3101 | 5.3101 | 0.0 | 88.27 Neigh | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.02 Comm | 0.16541 | 0.16541 | 0.16541 | 0.0 | 2.75 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.02168 | 0.02168 | 0.02168 | 0.0 | 0.36 Other | | 0.5168 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 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 : 83632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83632 -222.2774 -222.2774 -12.101666 -10.798234 -26.076518 0.56975483 -222.2774 0 83700 -222.2774 -222.2774 -0.31301968 -0.68320645 -0.15784951 -0.098003085 -222.2774 0 83800 -222.2774 -222.2774 -0.054375091 -0.076218247 -0.10333487 0.016427844 -222.2774 0 83900 -222.2774 -222.2774 -0.0005894768 0.0059504018 -0.0052976018 -0.0024212303 -222.2774 0 84000 -222.2774 -222.2774 -0.016773826 -0.020326431 -0.016915953 -0.013079095 -222.2774 0 84100 -222.2774 -222.2774 -6.2452689e-07 3.1430323e-06 3.8175069e-06 -8.8341198e-06 -222.2774 0 84122 -222.2774 -222.2774 -1.5280776e-07 -3.3729616e-06 2.6937398e-06 2.2079853e-07 -222.2774 0 Loop time of 4.80725 on 1 procs for 490 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.277399257 -222.277401917 -222.277401917 Force two-norm initial, final = 0.0624221 1.34275e-08 Force max component initial, final = 0.0575416 7.44275e-09 Final line search alpha, max atom move = 1 7.44275e-09 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2879 | 4.2879 | 4.2879 | 0.0 | 89.20 Neigh | 0.039058 | 0.039058 | 0.039058 | 0.0 | 0.81 Comm | 0.1929 | 0.1929 | 0.1929 | 0.0 | 4.01 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.02 Other | | 0.2862 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 4 Dangerous builds = 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 : 84122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84122 -222.2762 -222.2762 1.2409197 -3.8588038 3.0686687 4.5128943 -222.2762 0 84200 -222.2762 -222.2762 -0.022540412 -0.066092591 -0.017436193 0.015907549 -222.2762 0 84300 -222.2762 -222.2762 -0.01311355 0.0040218386 -0.028722662 -0.014639826 -222.2762 0 84400 -222.2762 -222.2762 -0.0031566921 0.0070233069 0.0019790786 -0.018472462 -222.2762 0 84500 -222.2762 -222.2762 -1.9138768e-05 -2.0846983e-06 -1.8762388e-06 -5.3455366e-05 -222.2762 0 84600 -222.2762 -222.2762 2.8240388e-08 3.619066e-08 9.1488458e-08 -4.2957953e-08 -222.2762 0 84681 -222.2762 -222.2762 -1.0370472e-09 -1.2572314e-09 -1.205745e-09 -6.4816528e-10 -222.2762 0 Loop time of 5.50606 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276202948 -222.276203745 -222.276203745 Force two-norm initial, final = 0.0149991 5.51333e-12 Force max component initial, final = 0.00995808 2.77421e-12 Final line search alpha, max atom move = 1 2.77421e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9804 | 4.9804 | 4.9804 | 0.0 | 90.45 Neigh | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.02 Comm | 0.18352 | 0.18352 | 0.18352 | 0.0 | 3.33 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.02 Other | | 0.3395 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 84681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84681 -222.27533 -222.27533 0.91221367 -2.7364402 2.2585354 3.2145458 -222.27533 0 84700 -222.27533 -222.27533 -0.03465801 -0.071262925 0.10688752 -0.13959863 -222.27533 0 84800 -222.27533 -222.27533 -0.050679273 -0.087184012 0.10334295 -0.16819676 -222.27533 0 84900 -222.27533 -222.27533 -0.00076469331 0.00092691884 -0.00734882 0.0041278212 -222.27533 0 85000 -222.27533 -222.27533 -0.00023458737 0.00080749139 -0.0011188658 -0.00039238766 -222.27533 0 85100 -222.27533 -222.27533 4.5906774e-05 1.090818e-05 8.373138e-05 4.3080761e-05 -222.27533 0 85200 -222.27533 -222.27533 4.9115255e-09 1.5922142e-08 2.2355209e-08 -2.3542775e-08 -222.27533 0 85261 -222.27533 -222.27533 2.0714858e-09 2.5551878e-09 6.76722e-10 2.9825477e-09 -222.27533 0 Loop time of 5.71868 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.275329176 -222.275329659 -222.275329659 Force two-norm initial, final = 0.0107776 9.1706e-12 Force max component initial, final = 0.00709319 6.58125e-12 Final line search alpha, max atom move = 1 6.58125e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2744 | 5.2744 | 5.2744 | 0.0 | 92.23 Neigh | 0.021658 | 0.021658 | 0.021658 | 0.0 | 0.38 Comm | 0.11935 | 0.11935 | 0.11935 | 0.0 | 2.09 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.02 Other | | 0.3019 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 85261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85261 -222.27478 -222.27478 0.58160988 -1.6123206 1.4479302 1.90922 -222.27478 0 85300 -222.27478 -222.27478 0.047545803 0.033567446 0.081471701 0.027598263 -222.27478 0 85400 -222.27478 -222.27478 0.013121481 -0.027530219 0.021473743 0.045420918 -222.27478 0 85500 -222.27478 -222.27478 -0.0056438728 -0.01678307 -0.0018003042 0.001651756 -222.27478 0 85600 -222.27478 -222.27478 -0.0098914851 -0.011333623 -0.0049458911 -0.013394941 -222.27478 0 85700 -222.27478 -222.27478 2.6430795e-05 -0.0032437999 -0.0016238043 0.0049468966 -222.27478 0 85791 -222.27478 -222.27478 4.4887987e-07 4.5095472e-06 5.0600508e-06 -8.2229584e-06 -222.27478 0 Loop time of 5.2081 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274781188 -222.274781461 -222.274781461 Force two-norm initial, final = 0.00657427 5.31985e-08 Force max component initial, final = 0.00421288 1.81447e-08 Final line search alpha, max atom move = 1 1.81447e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7044 | 4.7044 | 4.7044 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12138 | 0.12138 | 0.12138 | 0.0 | 2.33 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.02 Other | | 0.381 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 85791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85791 -222.27463 -222.27463 -13.59005 -6.2814204 -29.779685 -4.7090433 -222.27463 0 85800 -222.27463 -222.27463 -0.36316706 -1.7098621 0.35776668 0.26259424 -222.27463 0 85900 -222.27463 -222.27463 -0.056318423 -0.050877904 -0.1144646 -0.0036127637 -222.27463 0 86000 -222.27463 -222.27463 -0.097136764 -0.11380383 0.0372064 -0.21481286 -222.27463 0 86100 -222.27463 -222.27463 -0.021837855 -0.029424128 -0.01246269 -0.023626746 -222.27463 0 86200 -222.27463 -222.27463 0.00029428996 0.0072753609 0.0040973372 -0.010489828 -222.27463 0 86281 -222.27463 -222.27463 -3.6903342e-07 1.8778322e-05 1.345155e-05 -3.3336972e-05 -222.27463 0 Loop time of 4.84715 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 = -222.274630609 -222.274632667 -222.274632667 Force two-norm initial, final = 0.0680212 8.98444e-08 Force max component initial, final = 0.0657118 7.35588e-08 Final line search alpha, max atom move = 1 7.35588e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4087 | 4.4087 | 4.4087 | 0.0 | 90.96 Neigh | 0.0024986 | 0.0024986 | 0.0024986 | 0.0 | 0.05 Comm | 0.15664 | 0.15664 | 0.15664 | 0.0 | 3.23 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.02 Other | | 0.2781 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 86281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86281 -222.27485 -222.27485 13.526104 6.4762142 29.613738 4.4883612 -222.27485 0 86300 -222.27485 -222.27485 -0.93686068 -0.98885523 -0.99037827 -0.83134853 -222.27485 0 86400 -222.27485 -222.27485 0.24313581 0.26607234 0.081229593 0.38210551 -222.27485 0 86500 -222.27485 -222.27485 0.087534689 0.024510962 0.1056621 0.13243101 -222.27485 0 86600 -222.27485 -222.27485 0.022466347 0.024207598 -0.0026646443 0.045856088 -222.27485 0 86700 -222.27485 -222.27485 -0.0015283221 -0.0033290197 -0.001098273 -0.00015767367 -222.27485 0 86800 -222.27485 -222.27485 7.0457973e-06 1.4307832e-05 4.441962e-06 2.3875972e-06 -222.27485 0 86836 -222.27485 -222.27485 -2.4088871e-07 -6.0457791e-07 -5.6281735e-07 4.4472914e-07 -222.27485 0 Loop time of 5.46087 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274845395 -222.27484738 -222.27484738 Force two-norm initial, final = 0.0676773 4.20756e-09 Force max component initial, final = 0.0653435 1.33406e-09 Final line search alpha, max atom move = 1 1.33406e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9802 | 4.9802 | 4.9802 | 0.0 | 91.20 Neigh | 0.017572 | 0.017572 | 0.017572 | 0.0 | 0.32 Comm | 0.040953 | 0.040953 | 0.040953 | 0.0 | 0.75 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.02 Other | | 0.4208 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 86836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86836 -222.27545 -222.27545 -0.63289241 1.796724 -1.5775332 -2.117868 -222.27545 0 86900 -222.27545 -222.27545 -0.02041037 -0.099602293 0.0014326599 0.036938524 -222.27545 0 87000 -222.27545 -222.27545 0.095163151 0.10690678 0.028564135 0.15001854 -222.27545 0 87100 -222.27545 -222.27545 -0.005135554 -0.0075077609 0.017542747 -0.025441648 -222.27545 0 87200 -222.27545 -222.27545 -5.3017879e-05 0.0043270046 -0.0046449639 0.00015890571 -222.27545 0 87280 -222.27545 -222.27545 -0.00048026565 -0.00049651426 -0.00043639277 -0.00050788993 -222.27545 0 Loop time of 4.37611 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 = -222.275447308 -222.275447608 -222.275447608 Force two-norm initial, final = 0.00724752 1.85506e-06 Force max component initial, final = 0.00467328 1.12071e-06 Final line search alpha, max atom move = 1 1.12071e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9634 | 3.9634 | 3.9634 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053071 | 0.053071 | 0.053071 | 0.0 | 1.21 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.02 Other | | 0.3586 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 87280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87280 -222.27637 -222.27637 -0.96331516 2.9188197 -2.3874592 -3.421306 -222.27637 0 87300 -222.27637 -222.27637 0.20063397 0.036812325 0.23302954 0.33206004 -222.27637 0 87400 -222.27637 -222.27637 0.072779202 0.27747358 0.057145587 -0.11628156 -222.27637 0 87500 -222.27637 -222.27637 0.043991146 0.031009339 0.10629009 -0.005325994 -222.27637 0 87600 -222.27637 -222.27637 0.060884949 0.037439002 0.042453107 0.10276274 -222.27637 0 87700 -222.27637 -222.27637 0.0083942281 -0.00091756074 -0.0028901161 0.028990361 -222.27637 0 87715 -222.27637 -222.27637 -0.00022296571 -4.4505007e-05 -0.00017906184 -0.00044533029 -222.27637 0 Loop time of 4.30639 on 1 procs for 435 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276372956 -222.276373482 -222.276373482 Force two-norm initial, final = 0.0114531 2.81506e-06 Force max component initial, final = 0.00754944 9.82665e-07 Final line search alpha, max atom move = 1 9.82665e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8692 | 3.8692 | 3.8692 | 0.0 | 89.85 Neigh | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.03 Comm | 0.07737 | 0.07737 | 0.07737 | 0.0 | 1.80 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.021241 | 0.021241 | 0.021241 | 0.0 | 0.49 Other | | 0.3372 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 87715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87715 -222.27762 -222.27762 -1.2907789 4.0393464 -3.1956738 -4.7160093 -222.27762 0 87800 -222.27762 -222.27762 -0.037189977 0.024238343 -0.14900405 0.01319578 -222.27762 0 87900 -222.27762 -222.27762 -0.085095079 -0.09215336 -0.10797919 -0.055152693 -222.27762 0 88000 -222.27762 -222.27762 0.0010004588 0.010644349 -0.00014877931 -0.0074941933 -222.27762 0 88062 -222.27762 -222.27762 0.0012954653 0.0014514333 0.0009617202 0.0014732425 -222.27762 0 Loop time of 3.42433 on 1 procs for 347 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.277622218 -222.277623076 -222.277623076 Force two-norm initial, final = 0.0156672 5.3296e-06 Force max component initial, final = 0.0104063 3.25085e-06 Final line search alpha, max atom move = 1 3.25085e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0461 | 3.0461 | 3.0461 | 0.0 | 88.96 Neigh | 0.02162 | 0.02162 | 0.02162 | 0.0 | 0.63 Comm | 0.066002 | 0.066002 | 0.066002 | 0.0 | 1.93 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.041389 | 0.041389 | 0.041389 | 0.0 | 1.21 Other | | 0.2491 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 88062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88062 -222.27926 -222.27926 12.041416 10.986726 25.915892 -0.77836852 -222.27926 0 88100 -222.27927 -222.27927 0.16818555 0.95788126 -0.28423348 -0.16909112 -222.27927 0 88200 -222.27927 -222.27927 0.061563781 -0.0041200181 -0.00096561403 0.18977697 -222.27927 0 88279 -222.27927 -222.27927 -0.0042388853 -0.010745718 -0.0019668472 -4.0907321e-06 -222.27927 0 Loop time of 2.14379 on 1 procs for 217 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.279262974 -222.279265629 -222.279265629 Force two-norm initial, final = 0.0622656 2.88012e-05 Force max component initial, final = 0.0571855 2.37119e-05 Final line search alpha, max atom move = 1 2.37119e-05 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9679 | 1.9679 | 1.9679 | 0.0 | 91.80 Neigh | 0.039279 | 0.039279 | 0.039279 | 0.0 | 1.83 Comm | 0.0082972 | 0.0082972 | 0.0082972 | 0.0 | 0.39 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.02 Other | | 0.1278 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 88279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88279 -222.28123 -222.28123 -2.0483662 6.2709978 -5.1023542 -7.3137424 -222.28123 0 88300 -222.28124 -222.28124 -0.74669745 -0.6815074 -1.5048857 -0.053699276 -222.28124 0 88400 -222.28124 -222.28124 -0.0017658017 0.011729767 -0.036345078 0.019317906 -222.28124 0 88500 -222.28124 -222.28124 -2.8705902e-05 -0.00030106289 7.8698299e-05 0.00013624688 -222.28124 0 88600 -222.28124 -222.28124 -2.594094e-07 1.9228596e-06 1.7112684e-07 -2.8722147e-06 -222.28124 0 88700 -222.28124 -222.28124 -2.9335277e-09 3.3224314e-08 -3.129689e-08 -1.0728006e-08 -222.28124 0 88785 -222.28124 -222.28124 -2.3303461e-09 2.4452746e-10 -1.3450866e-10 -7.1010572e-09 -222.28124 0 Loop time of 5.01585 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.281234034 -222.281235872 -222.281235872 Force two-norm initial, final = 0.0244073 1.69179e-11 Force max component initial, final = 0.0161388 1.56696e-11 Final line search alpha, max atom move = 1 1.56696e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4933 | 4.4933 | 4.4933 | 0.0 | 89.58 Neigh | 0.017556 | 0.017556 | 0.017556 | 0.0 | 0.35 Comm | 0.096223 | 0.096223 | 0.096223 | 0.0 | 1.92 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.02 Other | | 0.4076 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 88785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88785 -222.28352 -222.28352 -2.3595659 7.3870841 -5.9017813 -8.5640006 -222.28352 0 88800 -222.28352 -222.28352 0.71547106 0.54494529 -0.19060223 1.7920701 -222.28352 0 88900 -222.28352 -222.28352 0.12127756 0.36577902 0.054968463 -0.056914817 -222.28352 0 89000 -222.28352 -222.28352 0.0021498515 -0.047432849 0.062369811 -0.008487408 -222.28352 0 89100 -222.28352 -222.28352 0.052960098 0.10228269 0.028448571 0.028149036 -222.28352 0 89200 -222.28352 -222.28352 -0.011198234 -0.018184274 -0.02757508 0.012164652 -222.28352 0 89300 -222.28352 -222.28352 8.987079e-05 4.2050949e-05 9.9295846e-05 0.00012826557 -222.28352 0 89400 -222.28352 -222.28352 -8.4619833e-08 9.0471113e-08 -2.0242458e-07 -1.4190603e-07 -222.28352 0 89457 -222.28352 -222.28352 -1.6858701e-08 -1.8125807e-08 -2.2678587e-08 -9.7717099e-09 -222.28352 0 Loop time of 6.59426 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.283516338 -222.283518803 -222.283518803 Force two-norm initial, final = 0.0285524 9.87556e-11 Force max component initial, final = 0.0188976 5.00434e-11 Final line search alpha, max atom move = 1 5.00434e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9232 | 5.9232 | 5.9232 | 0.0 | 89.82 Neigh | 0.022848 | 0.022848 | 0.022848 | 0.0 | 0.35 Comm | 0.20006 | 0.20006 | 0.20006 | 0.0 | 3.03 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.0013161 | 0.0013161 | 0.0013161 | 0.0 | 0.02 Other | | 0.4467 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 89457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89457 -222.28611 -222.28611 -2.6694472 8.4863675 -6.7008796 -9.7938296 -222.28611 0 89500 -222.28611 -222.28611 -0.10584531 -0.23616259 -0.21613601 0.13476266 -222.28611 0 89600 -222.28611 -222.28611 -0.091786715 -0.26607694 -0.031794536 0.022511334 -222.28611 0 89700 -222.28611 -222.28611 0.00088853597 -0.00011760821 0.0028728655 -8.9649349e-05 -222.28611 0 89800 -222.28611 -222.28611 0.00015322694 0.00026113392 0.00017597694 2.256997e-05 -222.28611 0 89900 -222.28611 -222.28611 9.8281268e-08 1.0074443e-07 1.0689067e-07 8.72087e-08 -222.28611 0 90000 -222.28611 -222.28611 4.0956538e-08 6.0366818e-08 9.8677334e-08 -3.6174538e-08 -222.28611 0 90100 -222.28611 -222.28611 2.1630652e-08 2.601003e-08 1.3475081e-08 2.5406844e-08 -222.28611 0 90113 -222.28611 -222.28611 2.7012157e-10 1.4684651e-09 5.9459719e-11 -7.1756007e-10 -222.28611 0 Loop time of 6.42197 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 = -222.286106253 -222.286109434 -222.286109434 Force two-norm initial, final = 0.0326457 8.19557e-12 Force max component initial, final = 0.0216113 3.24028e-12 Final line search alpha, max atom move = 1 3.24028e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8989 | 5.8989 | 5.8989 | 0.0 | 91.85 Neigh | 0.0037138 | 0.0037138 | 0.0037138 | 0.0 | 0.06 Comm | 0.1222 | 0.1222 | 0.1222 | 0.0 | 1.90 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0012968 | 0.0012968 | 0.0012968 | 0.0 | 0.02 Other | | 0.3957 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 90113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90113 -222.289 -222.289 -2.9729183 9.5786551 -7.4973245 -11.000086 -222.289 0 90200 -222.289 -222.289 0.11727667 -0.028375722 0.16015142 0.22005433 -222.289 0 90300 -222.289 -222.289 0.019135231 0.038006987 0.024755846 -0.0053571409 -222.289 0 90400 -222.289 -222.289 0.0053501006 0.0054048219 -0.0016401823 0.012285662 -222.289 0 90500 -222.289 -222.289 0.0001048548 -0.00023755273 -0.00018994059 0.00074205771 -222.289 0 90558 -222.289 -222.289 8.5983345e-06 2.179315e-05 1.4337036e-06 2.5681495e-06 -222.289 0 Loop time of 4.40695 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.288998004 -222.289001983 -222.289001983 Force two-norm initial, final = 0.0366923 2.95709e-07 Force max component initial, final = 0.0242728 6.34226e-08 Final line search alpha, max atom move = 1 6.34226e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9532 | 3.9532 | 3.9532 | 0.0 | 89.70 Neigh | 0.044282 | 0.044282 | 0.044282 | 0.0 | 1.00 Comm | 0.098487 | 0.098487 | 0.098487 | 0.0 | 2.23 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.00 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.02 Other | | 0.3098 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 90558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90558 -222.29219 -222.29219 -3.2691093 10.663004 -8.2907381 -12.179593 -222.29219 0 90600 -222.29219 -222.29219 -0.14730782 -2.0596978 1.2161957 0.40157864 -222.29219 0 90700 -222.29219 -222.29219 -0.057728564 -0.019297203 -0.056256548 -0.09763194 -222.29219 0 90799 -222.29219 -222.29219 -3.5220582e-05 1.3094386e-06 3.959601e-06 -0.00011093079 -222.29219 0 Loop time of 2.37278 on 1 procs for 241 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.292185009 -222.292189861 -222.292189861 Force two-norm initial, final = 0.0406852 6.45594e-07 Force max component initial, final = 0.0268753 2.4478e-07 Final line search alpha, max atom move = 1 2.4478e-07 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1349 | 2.1349 | 2.1349 | 0.0 | 89.97 Neigh | 0.0038092 | 0.0038092 | 0.0038092 | 0.0 | 0.16 Comm | 0.070236 | 0.070236 | 0.070236 | 0.0 | 2.96 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.02 Other | | 0.1633 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 90799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90799 -222.29566 -222.29566 -3.5572102 11.738359 -9.0807245 -13.329265 -222.29566 0 90800 -222.29566 -222.29566 3.0147181 4.7348304 0.5391528 3.7701712 -222.29566 0 90900 -222.29567 -222.29567 -0.015879558 -0.026345259 -0.017187096 -0.0041063198 -222.29567 0 91000 -222.29567 -222.29567 -0.0074155963 0.0013528607 -0.011509041 -0.012090608 -222.29567 0 91100 -222.29567 -222.29567 -0.0037482333 -0.0051860366 0.00072075548 -0.0067794189 -222.29567 0 91200 -222.29567 -222.29567 -0.00021691906 -0.00056865439 0.00027864461 -0.0003607474 -222.29567 0 91300 -222.29567 -222.29567 -6.8126213e-07 -1.590706e-06 -1.5731581e-06 1.1200776e-06 -222.29567 0 91313 -222.29567 -222.29567 3.6263016e-09 -5.3678285e-08 -7.6490395e-09 7.220623e-08 -222.29567 0 Loop time of 5.05142 on 1 procs for 514 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.295659868 -222.295665659 -222.295665659 Force two-norm initial, final = 0.0446178 3.31761e-10 Force max component initial, final = 0.0294119 1.59329e-10 Final line search alpha, max atom move = 1 1.59329e-10 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.51 | 4.51 | 4.51 | 0.0 | 89.28 Neigh | 0.0037942 | 0.0037942 | 0.0037942 | 0.0 | 0.08 Comm | 0.05599 | 0.05599 | 0.05599 | 0.0 | 1.11 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.02 Other | | 0.4804 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 91313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91313 -222.29941 -222.29941 -3.8362077 12.803756 -9.86687 -14.445509 -222.29941 0 91400 -222.29942 -222.29942 0.091434922 -0.095421511 0.083149086 0.28657719 -222.29942 0 91500 -222.29942 -222.29942 0.027892328 0.010999992 0.019464567 0.053212426 -222.29942 0 91600 -222.29942 -222.29942 0.0067281036 0.020433178 -0.0077643443 0.0075154775 -222.29942 0 91613 -222.29942 -222.29942 -0.0032442004 -0.0016116735 -0.0054750027 -0.002645925 -222.29942 0 Loop time of 2.96819 on 1 procs for 300 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.299414345 -222.299421133 -222.299421133 Force two-norm initial, final = 0.048483 1.66309e-05 Force max component initial, final = 0.0318747 1.20809e-05 Final line search alpha, max atom move = 1 1.20809e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.699 | 2.699 | 2.699 | 0.0 | 90.93 Neigh | 0.021292 | 0.021292 | 0.021292 | 0.0 | 0.72 Comm | 0.072502 | 0.072502 | 0.072502 | 0.0 | 2.44 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.02 Other | | 0.1746 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 91613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91613 -222.30344 -222.30344 -4.1085717 13.856525 -10.654206 -15.528034 -222.30344 0 91700 -222.30345 -222.30345 -0.041996486 -0.035757443 -0.023365672 -0.066866344 -222.30345 0 91800 -222.30345 -222.30345 -0.0025166185 0.010880591 -0.054831889 0.036401442 -222.30345 0 91900 -222.30345 -222.30345 0.0063064402 0.01319327 0.0053801232 0.0003459271 -222.30345 0 91924 -222.30345 -222.30345 -0.00022477187 -0.0012832002 -0.00045312542 0.0010620101 -222.30345 0 Loop time of 3.08354 on 1 procs for 311 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.303439355 -222.303447184 -222.303447184 Force two-norm initial, final = 0.0522818 6.39458e-06 Force max component initial, final = 0.034263 2.83133e-06 Final line search alpha, max atom move = 1 2.83133e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7949 | 2.7949 | 2.7949 | 0.0 | 90.64 Neigh | 0.026654 | 0.026654 | 0.026654 | 0.0 | 0.86 Comm | 0.032446 | 0.032446 | 0.032446 | 0.0 | 1.05 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.02 Other | | 0.2287 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 91924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91924 -222.30772 -222.30772 -4.3638371 14.899055 -11.426237 -16.564329 -222.30772 0 92000 -222.30773 -222.30773 0.38709362 0.44306463 0.38746936 0.33074686 -222.30773 0 92100 -222.30773 -222.30773 -0.13749866 -0.1280175 -0.166746 -0.11773248 -222.30773 0 92200 -222.30773 -222.30773 0.097382017 0.048826916 0.066597363 0.17672177 -222.30773 0 92300 -222.30773 -222.30773 -0.0016555971 0.0068738572 0.011893025 -0.023733673 -222.30773 0 92386 -222.30773 -222.30773 -6.5483559e-06 -0.00035463257 0.00019874708 0.00013624043 -222.30773 0 Loop time of 4.58487 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 = -222.307724917 -222.30773384 -222.30773384 Force two-norm initial, final = 0.0559827 1.89706e-06 Force max component initial, final = 0.0365493 7.82472e-07 Final line search alpha, max atom move = 1 7.82472e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1409 | 4.1409 | 4.1409 | 0.0 | 90.32 Neigh | 0.0075769 | 0.0075769 | 0.0075769 | 0.0 | 0.17 Comm | 0.095082 | 0.095082 | 0.095082 | 0.0 | 2.07 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.02 Other | | 0.3402 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 92386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92386 -222.31226 -222.31226 -4.6101667 15.928925 -12.197369 -17.562056 -222.31226 0 92400 -222.31227 -222.31227 0.86432512 6.0012698 0.17703738 -3.5853319 -222.31227 0 92500 -222.31227 -222.31227 -0.078751676 -0.017037026 -0.20807286 -0.011145144 -222.31227 0 92595 -222.31227 -222.31227 0.011051965 0.015530205 -0.0049979053 0.022623596 -222.31227 0 Loop time of 2.08357 on 1 procs for 209 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.312260199 -222.312270238 -222.312270238 Force two-norm initial, final = 0.0596077 6.40714e-05 Force max component initial, final = 0.0387503 4.99189e-05 Final line search alpha, max atom move = 1 4.99189e-05 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8333 | 1.8333 | 1.8333 | 0.0 | 87.99 Neigh | 0.045765 | 0.045765 | 0.045765 | 0.0 | 2.20 Comm | 0.028521 | 0.028521 | 0.028521 | 0.0 | 1.37 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.02 Other | | 0.1755 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 92595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92595 -222.31703 -222.31703 -4.8329849 16.9593 -12.968532 -18.489723 -222.31703 0 92600 -222.31704 -222.31704 -7.8910714 -1.5947372 -17.757668 -4.3208085 -222.31704 0 92700 -222.31704 -222.31704 -0.26624068 -0.13756095 0.10852425 -0.76968533 -222.31704 0 92800 -222.31704 -222.31704 0.054823327 0.0098211653 0.056288089 0.098360727 -222.31704 0 92900 -222.31704 -222.31704 -0.037552934 -0.0078744011 -0.045849104 -0.058935297 -222.31704 0 93000 -222.31704 -222.31704 0.0052366054 0.014206263 -0.0028903134 0.0043938667 -222.31704 0 93100 -222.31704 -222.31704 2.7176972e-05 2.4064294e-05 3.87747e-05 1.8691922e-05 -222.31704 0 93160 -222.31704 -222.31704 2.316394e-08 -2.2047056e-07 -1.0806905e-07 3.9803144e-07 -222.31704 0 Loop time of 5.54961 on 1 procs for 565 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.317033434 -222.317044607 -222.317044607 Force two-norm initial, final = 0.063131 1.03862e-09 Force max component initial, final = 0.0407967 8.78246e-10 Final line search alpha, max atom move = 1 8.78246e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8969 | 4.8969 | 4.8969 | 0.0 | 88.24 Neigh | 0.067151 | 0.067151 | 0.067151 | 0.0 | 1.21 Comm | 0.13893 | 0.13893 | 0.13893 | 0.0 | 2.50 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.021464 | 0.021464 | 0.021464 | 0.0 | 0.39 Other | | 0.425 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 93160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93160 -222.32208 -222.32208 -18.871523 4.7280351 -21.303444 -40.03916 -222.32208 0 93200 -222.32211 -222.32211 0.1828139 -0.39324974 -0.29111331 1.2328047 -222.32211 0 93300 -222.32212 -222.32212 -0.15888407 -0.10659332 -0.38322918 0.013170301 -222.32212 0 93400 -222.32212 -222.32212 -0.52706537 -0.23708944 -0.51449905 -0.82960762 -222.32212 0 93500 -222.32212 -222.32212 -0.053545455 0.19388896 0.11001696 -0.46454229 -222.32212 0 93600 -222.32212 -222.32212 0.037752694 0.034306212 0.044893453 0.034058417 -222.32212 0 93700 -222.32212 -222.32212 -1.3670133e-05 2.3915622e-05 -0.00010264281 3.7716791e-05 -222.32212 0 93769 -222.32212 -222.32212 -2.0212448e-05 -1.7250469e-05 -2.1839116e-05 -2.154776e-05 -222.32212 0 Loop time of 6.07472 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.322076641 -222.322116099 -222.322116099 Force two-norm initial, final = 0.101781 1.20396e-07 Force max component initial, final = 0.0883435 4.8185e-08 Final line search alpha, max atom move = 1 4.8185e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3635 | 5.3635 | 5.3635 | 0.0 | 88.29 Neigh | 0.084289 | 0.084289 | 0.084289 | 0.0 | 1.39 Comm | 0.12534 | 0.12534 | 0.12534 | 0.0 | 2.06 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.02 Other | | 0.5002 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 93769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93769 -222.32746 -222.32746 -5.4499444 18.892049 -14.629122 -20.61276 -222.32746 0 93800 -222.32747 -222.32747 0.52349291 -1.2174796 0.45262667 2.3353316 -222.32747 0 93900 -222.32747 -222.32747 0.13313686 -0.72139279 0.39703488 0.72376848 -222.32747 0 94000 -222.32747 -222.32747 0.050514002 0.021341457 0.37048936 -0.24028882 -222.32747 0 94100 -222.32747 -222.32747 0.048263854 0.21055525 -0.038687895 -0.027075796 -222.32747 0 94200 -222.32747 -222.32747 -0.011093446 0.012882501 0.00045229618 -0.046615134 -222.32747 0 94300 -222.32747 -222.32747 -0.0029506198 0.00042165398 -0.012053168 0.0027796549 -222.32747 0 94400 -222.32747 -222.32747 -0.00037803419 -0.00081380299 -0.00010001819 -0.00022028138 -222.32747 0 94500 -222.32747 -222.32747 -1.2864452e-05 -1.2876113e-05 -1.2762579e-05 -1.2954664e-05 -222.32747 0 94542 -222.32747 -222.32747 -7.4999509e-07 3.9463236e-07 -7.7428155e-06 5.0981978e-06 -222.32747 0 Loop time of 7.64679 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.327456266 -222.327469969 -222.327469969 Force two-norm initial, final = 0.0705081 2.06583e-08 Force max component initial, final = 0.0454785 1.70833e-08 Final line search alpha, max atom move = 1 1.70833e-08 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.981 | 6.981 | 6.981 | 0.0 | 91.29 Neigh | 0.0050526 | 0.0050526 | 0.0050526 | 0.0 | 0.07 Comm | 0.12239 | 0.12239 | 0.12239 | 0.0 | 1.60 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0015538 | 0.0015538 | 0.0015538 | 0.0 | 0.02 Other | | 0.5365 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 94542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94542 -222.33301 -222.33301 -5.6423968 19.859054 -15.378103 -21.408142 -222.33301 0 94600 -222.33302 -222.33302 -0.31074316 -0.60554983 0.048827994 -0.37550764 -222.33302 0 94700 -222.33302 -222.33302 -0.071785717 -0.038949693 -0.051524755 -0.1248827 -222.33302 0 94800 -222.33302 -222.33302 0.0085852301 0.015725314 0.0047217893 0.0053085872 -222.33302 0 94900 -222.33302 -222.33302 0.00019962162 0.0016975512 0.014626657 -0.015725343 -222.33302 0 94921 -222.33302 -222.33302 -0.0014236575 -0.0014475109 -0.0013862092 -0.0014372523 -222.33302 0 Loop time of 3.78611 on 1 procs for 379 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.333008265 -222.333023094 -222.333023094 Force two-norm initial, final = 0.073727 5.85497e-06 Force max component initial, final = 0.0472327 3.19349e-06 Final line search alpha, max atom move = 1 3.19349e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3849 | 3.3849 | 3.3849 | 0.0 | 89.40 Neigh | 0.06329 | 0.06329 | 0.06329 | 0.0 | 1.67 Comm | 0.047225 | 0.047225 | 0.047225 | 0.0 | 1.25 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.021088 | 0.021088 | 0.021088 | 0.0 | 0.56 Other | | 0.2695 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 94921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94921 -222.33874 -222.33874 -5.8197732 20.804965 -16.120171 -22.144113 -222.33874 0 95000 -222.33876 -222.33876 -0.11632056 -0.027393473 -0.27927939 -0.042288834 -222.33876 0 95052 -222.33876 -222.33876 0.0038561744 -0.0044830215 0.010887495 0.0051640492 -222.33876 0 Loop time of 1.36415 on 1 procs for 131 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.338743935 -222.338759852 -222.338759852 Force two-norm initial, final = 0.0768249 4.5799e-05 Force max component initial, final = 0.0488558 2.40209e-05 Final line search alpha, max atom move = 1 2.40209e-05 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1694 | 1.1694 | 1.1694 | 0.0 | 85.73 Neigh | 0.050825 | 0.050825 | 0.050825 | 0.0 | 3.73 Comm | 0.066717 | 0.066717 | 0.066717 | 0.0 | 4.89 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.02 Other | | 0.07689 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 95052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95052 -222.34467 -222.34467 7.7483034 25.600897 0.082697171 -2.4386835 -222.34467 0 95100 -222.34468 -222.34468 -0.3579532 -0.075106187 -0.78992195 -0.20883146 -222.34468 0 95200 -222.34468 -222.34468 -0.49314049 -0.30358485 -0.55325744 -0.62257919 -222.34468 0 95300 -222.34468 -222.34468 0.022031246 -0.01934011 0.087850864 -0.0024170162 -222.34468 0 95386 -222.34468 -222.34468 0.019752851 0.018829355 0.021112824 0.019316375 -222.34468 0 Loop time of 3.34376 on 1 procs for 334 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.344668551 -222.344682943 -222.344682943 Force two-norm initial, final = 0.0579787 7.71165e-05 Force max component initial, final = 0.0564816 4.6581e-05 Final line search alpha, max atom move = 1 4.6581e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0016 | 3.0016 | 3.0016 | 0.0 | 89.77 Neigh | 0.023826 | 0.023826 | 0.023826 | 0.0 | 0.71 Comm | 0.073975 | 0.073975 | 0.073975 | 0.0 | 2.21 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.02 Other | | 0.2436 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95386 -222.3508 -222.3508 -19.965956 3.4809302 -34.673139 -28.705661 -222.3508 0 95400 -222.35083 -222.35083 4.5221522 8.3273408 -4.8014368 10.040553 -222.35083 0 95500 -222.35083 -222.35083 0.68458955 0.99927024 0.60272197 0.45177644 -222.35083 0 95600 -222.35083 -222.35083 0.35564952 0.34602021 0.47306063 0.24786772 -222.35083 0 95700 -222.35083 -222.35083 -0.095375368 0.069270043 -0.049706004 -0.30569014 -222.35083 0 95800 -222.35083 -222.35083 0.0043274984 0.0040119256 0.0040512709 0.0049192986 -222.35083 0 95900 -222.35083 -222.35083 0.00044787399 0.0012710563 0.00042020886 -0.00034764323 -222.35083 0 95930 -222.35083 -222.35083 8.3537212e-05 1.3631171e-05 5.8895819e-05 0.00017808465 -222.35083 0 Loop time of 5.43334 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.350803929 -222.350831415 -222.350831415 Force two-norm initial, final = 0.100857 4.1644e-07 Force max component initial, final = 0.0764984 3.92895e-07 Final line search alpha, max atom move = 1 3.92895e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.954 | 4.954 | 4.954 | 0.0 | 91.18 Neigh | 0.065749 | 0.065749 | 0.065749 | 0.0 | 1.21 Comm | 0.15926 | 0.15926 | 0.15926 | 0.0 | 2.93 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.02 Other | | 0.253 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95930 -222.35721 -222.35721 -6.520621 23.312386 -18.702561 -24.171688 -222.35721 0 96000 -222.35723 -222.35723 0.59174373 0.23275569 1.0854413 0.45703424 -222.35723 0 96100 -222.35723 -222.35723 0.54193312 0.78651509 0.57453851 0.26474575 -222.35723 0 96200 -222.35723 -222.35723 -0.064723007 -0.05332159 -0.060379051 -0.080468382 -222.35723 0 96300 -222.35723 -222.35723 -0.0026232384 -0.0017548107 -0.0016387119 -0.0044761927 -222.35723 0 96400 -222.35723 -222.35723 -0.00025106459 -0.00013138885 -0.00039916234 -0.00022264257 -222.35723 0 96500 -222.35723 -222.35723 -4.9183846e-08 -1.0997651e-07 -5.7992368e-08 2.0417339e-08 -222.35723 0 96513 -222.35723 -222.35723 -1.693092e-07 -3.0643529e-07 -3.7226522e-09 -1.9776966e-07 -222.35723 0 Loop time of 5.79256 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.357210211 -222.357229318 -222.357229318 Force two-norm initial, final = 0.0857983 8.67874e-10 Force max component initial, final = 0.0533268 6.76011e-10 Final line search alpha, max atom move = 1 6.76011e-10 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.241 | 5.241 | 5.241 | 0.0 | 90.48 Neigh | 0.066997 | 0.066997 | 0.066997 | 0.0 | 1.16 Comm | 0.083464 | 0.083464 | 0.083464 | 0.0 | 1.44 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.021468 | 0.021468 | 0.021468 | 0.0 | 0.37 Other | | 0.3794 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 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 : 96513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96513 -222.36383 -222.36383 -20.515697 10.856881 -27.042653 -45.361321 -222.36383 0 96600 -222.36388 -222.36388 0.96027301 2.0953668 1.1182834 -0.33283116 -222.36388 0 96700 -222.36388 -222.36388 0.12255706 0.37290754 -0.087386547 0.082150192 -222.36388 0 96800 -222.36388 -222.36388 0.36474981 0.20149733 0.28608349 0.60666861 -222.36388 0 96900 -222.36388 -222.36388 -0.033643942 -0.29944893 0.44740409 -0.24888699 -222.36388 0 97000 -222.36388 -222.36388 -0.021862654 -0.071117903 0.0036286831 0.0019012571 -222.36388 0 97089 -222.36388 -222.36388 0.00021842578 0.0025871183 -0.0015114212 -0.00042041978 -222.36388 0 Loop time of 5.75916 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.363828961 -222.363877777 -222.363877777 Force two-norm initial, final = 0.120239 1.91723e-05 Force max component initial, final = 0.100073 5.7071e-06 Final line search alpha, max atom move = 1 5.7071e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1883 | 5.1883 | 5.1883 | 0.0 | 90.09 Neigh | 0.10012 | 0.10012 | 0.10012 | 0.0 | 1.74 Comm | 0.099923 | 0.099923 | 0.099923 | 0.0 | 1.74 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.02 Other | | 0.3696 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 97089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97089 -222.37061 -222.37061 -6.8869126 24.96682 -20.262695 -25.364863 -222.37061 0 97100 -222.37062 -222.37062 0.44552795 1.7085395 4.962874 -5.3348297 -222.37062 0 97200 -222.37063 -222.37063 0.24577175 0.35184337 0.067900811 0.31757107 -222.37063 0 97300 -222.37063 -222.37063 -0.34338474 -0.40431132 -0.22942668 -0.39641621 -222.37063 0 97400 -222.37063 -222.37063 -0.0051054006 0.0041491271 -0.0049637013 -0.014501628 -222.37063 0 97410 -222.37063 -222.37063 0.0019326049 0.010826755 0.0022070712 -0.0072360114 -222.37063 0 Loop time of 3.1794 on 1 procs for 321 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.370605909 -222.370626859 -222.370626859 Force two-norm initial, final = 0.0913629 2.94505e-05 Force max component initial, final = 0.0559554 2.38827e-05 Final line search alpha, max atom move = 1 2.38827e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7472 | 2.7472 | 2.7472 | 0.0 | 86.41 Neigh | 0.070937 | 0.070937 | 0.070937 | 0.0 | 2.23 Comm | 0.15149 | 0.15149 | 0.15149 | 0.0 | 4.76 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.041362 | 0.041362 | 0.041362 | 0.0 | 1.30 Other | | 0.1683 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97410 -222.37756 -222.37756 -20.865955 6.4828237 -38.161264 -30.919425 -222.37756 0 97500 -222.37759 -222.37759 -0.021515085 -0.15527175 -0.00010372967 0.090830224 -222.37759 0 97600 -222.37759 -222.37759 -0.0046081239 0.033552224 -0.084336724 0.036960128 -222.37759 0 97700 -222.37759 -222.37759 -0.00046382904 -0.00024372089 -3.5895985e-05 -0.0011118702 -222.37759 0 97742 -222.37759 -222.37759 -0.00078363479 -0.00079509427 0.0004593963 -0.0020152064 -222.37759 0 Loop time of 3.32369 on 1 procs for 332 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.377555932 -222.377587051 -222.377587051 Force two-norm initial, final = 0.110565 4.89545e-06 Force max component initial, final = 0.0841832 4.44542e-06 Final line search alpha, max atom move = 1 4.44542e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0457 | 3.0457 | 3.0457 | 0.0 | 91.64 Neigh | 0.00876 | 0.00876 | 0.00876 | 0.0 | 0.26 Comm | 0.069957 | 0.069957 | 0.069957 | 0.0 | 2.10 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.02 Other | | 0.1985 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97742 -222.3846 -222.3846 -7.1965588 26.354036 -21.947108 -25.996605 -222.3846 0 97800 -222.38462 -222.38462 -0.5799051 0.20446255 -1.7329575 -0.21122039 -222.38462 0 97900 -222.38462 -222.38462 0.12198142 1.0128123 -0.18219967 -0.46466838 -222.38462 0 98000 -222.38462 -222.38462 0.069683522 -0.37558778 0.65216564 -0.067527296 -222.38462 0 98100 -222.38462 -222.38462 -0.8855326 -0.93567758 -0.79503094 -0.92588928 -222.38462 0 98200 -222.38462 -222.38462 -0.0122309 -0.0046565655 -0.0091243414 -0.022911792 -222.38462 0 98300 -222.38462 -222.38462 -0.002228674 -0.00038129885 0.0011307738 -0.007435497 -222.38462 0 98323 -222.38462 -222.38462 0.00044489722 0.00096763719 0.00079373385 -0.00042667937 -222.38462 0 Loop time of 5.69953 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 = -222.384600464 -222.384622759 -222.384622759 Force two-norm initial, final = 0.0959509 3.41932e-06 Force max component initial, final = 0.0581337 2.13436e-06 Final line search alpha, max atom move = 1 2.13436e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1281 | 5.1281 | 5.1281 | 0.0 | 89.97 Neigh | 0.044068 | 0.044068 | 0.044068 | 0.0 | 0.77 Comm | 0.15171 | 0.15171 | 0.15171 | 0.0 | 2.66 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.02 Other | | 0.3743 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98323 -222.39166 -222.39166 -7.211274 27.091659 -22.606751 -26.11873 -222.39166 0 98400 -222.39169 -222.39169 0.003132574 0.95310445 -0.37799635 -0.56571038 -222.39169 0 98500 -222.39169 -222.39169 0.21897048 0.19408289 0.024510018 0.43831855 -222.39169 0 98600 -222.39169 -222.39169 -0.12703224 -0.14595179 -0.0083624503 -0.22678247 -222.39169 0 98700 -222.39169 -222.39169 0.00091470103 -0.010974752 0.0022625923 0.011456262 -222.39169 0 98752 -222.39169 -222.39169 0.00017047801 9.3859823e-05 0.00019642476 0.00022114945 -222.39169 0 Loop time of 4.25553 on 1 procs for 429 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.391664506 -222.391687181 -222.391687181 Force two-norm initial, final = 0.0978489 1.21803e-06 Force max component initial, final = 0.0597597 4.87825e-07 Final line search alpha, max atom move = 1 4.87825e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.863 | 3.863 | 3.863 | 0.0 | 90.78 Neigh | 0.046663 | 0.046663 | 0.046663 | 0.0 | 1.10 Comm | 0.11845 | 0.11845 | 0.11845 | 0.0 | 2.78 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.02 Other | | 0.2264 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3588 ave 3588 max 3588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98752 -222.39874 -222.39874 6.5341653 31.740893 -6.3146523 -5.8237443 -222.39874 0 98800 -222.39876 -222.39876 -1.3401514 -0.93651625 -1.4402507 -1.6436871 -222.39876 0 98900 -222.39876 -222.39876 0.10432058 0.46715701 0.48350827 -0.63770353 -222.39876 0 99000 -222.39876 -222.39876 -0.43565171 -0.68448747 -1.0250595 0.40259185 -222.39876 0 99100 -222.39876 -222.39876 -0.27750949 -0.42858993 -0.47488193 0.070943407 -222.39876 0 99200 -222.39876 -222.39876 0.058311411 -0.0089991683 0.10039368 0.083539723 -222.39876 0 99300 -222.39876 -222.39876 -0.0016458982 -0.00968562 0.0078920986 -0.0031441733 -222.39876 0 99400 -222.39876 -222.39876 -3.6236927e-05 0.0002791404 -7.3263607e-05 -0.00031458757 -222.39876 0 99442 -222.39876 -222.39876 4.1225035e-05 -0.0013948063 -0.00010075185 0.0016192332 -222.39876 0 Loop time of 6.81913 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.39874492 -222.398763697 -222.398763697 Force two-norm initial, final = 0.0737754 4.73957e-06 Force max component initial, final = 0.070014 3.57179e-06 Final line search alpha, max atom move = 1 3.57179e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1517 | 6.1517 | 6.1517 | 0.0 | 90.21 Neigh | 0.0037994 | 0.0037994 | 0.0037994 | 0.0 | 0.06 Comm | 0.18051 | 0.18051 | 0.18051 | 0.0 | 2.65 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.017709 | 0.017709 | 0.017709 | 0.0 | 0.26 Other | | 0.4651 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3588 ave 3588 max 3588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99442 -222.40584 -222.40584 -7.2410398 28.422134 -23.960266 -26.184988 -222.40584 0 99500 -222.40586 -222.40586 0.061063572 -0.20549365 -0.82494449 1.2136289 -222.40586 0 99600 -222.40586 -222.40586 0.075606318 -0.109009 0.30666649 0.029161467 -222.40586 0 99700 -222.40586 -222.40586 0.00046157044 -0.0056913592 0.0064992491 0.00057682147 -222.40586 0 99800 -222.40586 -222.40586 -2.5825986e-05 0.00023660874 0.00040669942 -0.00072078611 -222.40586 0 99900 -222.40586 -222.40586 -7.6911734e-07 -2.9264946e-06 1.385178e-06 -7.6603534e-07 -222.40586 0 100000 -222.40586 -222.40586 5.2684429e-10 4.9805864e-09 -1.3995475e-08 1.0595422e-08 -222.40586 0 100100 -222.40586 -222.40586 -1.8640896e-09 -1.9687084e-09 -2.0549098e-09 -1.5686505e-09 -222.40586 0 100116 -222.40586 -222.40586 -2.7746918e-10 -2.6238955e-10 2.2791838e-11 -5.9280981e-10 -222.40586 0 Loop time of 6.92485 on 1 procs for 674 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 = -222.405837812 -222.405860888 -222.405860888 Force two-norm initial, final = 0.101279 2.66783e-12 Force max component initial, final = 0.0626944 1.30765e-12 Final line search alpha, max atom move = 1 1.30765e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3368 | 6.3368 | 6.3368 | 0.0 | 91.51 Neigh | 0.084684 | 0.084684 | 0.084684 | 0.0 | 1.22 Comm | 0.11968 | 0.11968 | 0.11968 | 0.0 | 1.73 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.02 Other | | 0.382 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 100116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100116 -222.41289 -222.41289 -7.178008 29.048449 -24.566044 -26.016429 -222.41289 0 100200 -222.41291 -222.41291 -0.18119264 -1.0514071 -0.62215055 1.1299798 -222.41291 0 100300 -222.41291 -222.41291 0.15575758 0.333489 0.87806173 -0.74427798 -222.41291 0 100400 -222.41291 -222.41291 0.11506848 0.31264332 -0.12301506 0.15557719 -222.41291 0 100500 -222.41291 -222.41291 -0.045356559 -0.074684053 -0.055380498 -0.0060051242 -222.41291 0 100578 -222.41291 -222.41291 -1.6888808e-05 0.00014389936 6.0567609e-05 -0.00025513339 -222.41291 0 Loop time of 4.58262 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 = -222.41288564 -222.412908645 -222.412908645 Force two-norm initial, final = 0.102618 8.31737e-07 Force max component initial, final = 0.0640748 5.62778e-07 Final line search alpha, max atom move = 1 5.62778e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0819 | 4.0819 | 4.0819 | 0.0 | 89.07 Neigh | 0.048273 | 0.048273 | 0.048273 | 0.0 | 1.05 Comm | 0.091088 | 0.091088 | 0.091088 | 0.0 | 1.99 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.00 Modify | 0.021231 | 0.021231 | 0.021231 | 0.0 | 0.46 Other | | 0.34 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 100578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100578 -222.41986 -222.41986 -7.0867208 29.633233 -25.151747 -25.741648 -222.41986 0 100600 -222.41988 -222.41988 -0.089111419 0.54167318 -0.015070957 -0.79393648 -222.41988 0 100700 -222.41988 -222.41988 0.32313801 0.32827818 0.51522522 0.12591062 -222.41988 0 100800 -222.41988 -222.41988 -0.16579783 -0.13477523 -0.094851984 -0.26776628 -222.41988 0 100900 -222.41988 -222.41988 -0.036288009 0.0098868864 -0.042843122 -0.075907792 -222.41988 0 101000 -222.41988 -222.41988 -0.0041348486 -0.004817113 -0.0051220255 -0.0024654074 -222.41988 0 101043 -222.41988 -222.41988 0.00011548149 0.00011858615 0.00010388752 0.00012397081 -222.41988 0 Loop time of 4.62307 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.419856099 -222.419878871 -222.419878871 Force two-norm initial, final = 0.103759 4.42767e-07 Force max component initial, final = 0.0653636 2.73452e-07 Final line search alpha, max atom move = 1 2.73452e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.095 | 4.095 | 4.095 | 0.0 | 88.58 Neigh | 0.050806 | 0.050806 | 0.050806 | 0.0 | 1.10 Comm | 0.16029 | 0.16029 | 0.16029 | 0.0 | 3.47 Output | 0.020472 | 0.020472 | 0.020472 | 0.0 | 0.44 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.02 Other | | 0.2955 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101043 -222.42672 -222.42672 -6.9661985 30.175558 -25.716056 -25.358097 -222.42672 0 101100 -222.42674 -222.42674 1.1353678 0.10492218 0.92247283 2.3787083 -222.42674 0 101200 -222.42674 -222.42674 0.031729653 0.07900017 -0.0085244123 0.0247132 -222.42674 0 101300 -222.42674 -222.42674 0.028318419 0.054634441 -0.053241249 0.083562065 -222.42674 0 101400 -222.42674 -222.42674 0.015827455 -0.065438988 0.046135859 0.066785493 -222.42674 0 101500 -222.42674 -222.42674 -3.3919745e-06 0.0001959018 -0.00010759853 -9.8479203e-05 -222.42674 0 101600 -222.42674 -222.42674 -1.7477846e-08 -4.306e-07 4.7073727e-07 -9.2570805e-08 -222.42674 0 101700 -222.42674 -222.42674 -1.222615e-08 -6.3892004e-08 -4.3705425e-09 3.1584097e-08 -222.42674 0 101800 -222.42674 -222.42674 4.9688839e-09 7.6918252e-09 6.8358022e-09 3.7902422e-10 -222.42674 0 101892 -222.42674 -222.42674 -5.9147286e-10 -1.193622e-09 -4.0160086e-11 -5.4063655e-10 -222.42674 0 Loop time of 8.41252 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.42672013 -222.426742506 -222.426742506 Force two-norm initial, final = 0.104702 3.03192e-12 Force max component initial, final = 0.0665587 2.63261e-12 Final line search alpha, max atom move = 1 2.63261e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4527 | 7.4527 | 7.4527 | 0.0 | 88.59 Neigh | 0.030369 | 0.030369 | 0.030369 | 0.0 | 0.36 Comm | 0.27205 | 0.27205 | 0.27205 | 0.0 | 3.23 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0018616 | 0.0018616 | 0.0018616 | 0.0 | 0.02 Other | | 0.6553 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101892 -222.43345 -222.43345 -6.8160323 30.673466 -26.257764 -24.8638 -222.43345 0 101900 -222.43346 -222.43346 -0.81332108 -1.5697902 -0.90720777 0.037034708 -222.43346 0 102000 -222.43347 -222.43347 0.0021544618 -0.0057929769 0.0036060168 0.0086503456 -222.43347 0 102100 -222.43347 -222.43347 -0.00084160907 -0.0013629634 0.00023532939 -0.0013971932 -222.43347 0 102200 -222.43347 -222.43347 -9.0552938e-06 -2.9973934e-05 -2.4295974e-05 2.7104027e-05 -222.43347 0 102300 -222.43347 -222.43347 1.6957855e-06 2.586127e-07 -6.7456383e-08 4.8962001e-06 -222.43347 0 102400 -222.43347 -222.43347 4.4341272e-09 -2.4938904e-09 4.1344607e-09 1.1661811e-08 -222.43347 0 102429 -222.43347 -222.43347 1.5029964e-09 3.7740548e-09 -1.6189272e-09 2.3538615e-09 -222.43347 0 Loop time of 5.36938 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 = -222.433447758 -222.433469573 -222.433469573 Force two-norm initial, final = 0.105447 1.41397e-11 Force max component initial, final = 0.0676558 8.32376e-12 Final line search alpha, max atom move = 1 8.32376e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.857 | 4.857 | 4.857 | 0.0 | 90.46 Neigh | 0.050656 | 0.050656 | 0.050656 | 0.0 | 0.94 Comm | 0.13526 | 0.13526 | 0.13526 | 0.0 | 2.52 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.02 Other | | 0.3251 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3588 ave 3588 max 3588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102429 -222.44001 -222.44001 -6.6351138 31.125139 -26.77526 -24.25522 -222.44001 0 102500 -222.44003 -222.44003 0.74845836 -0.019475992 1.39189 0.87296107 -222.44003 0 102600 -222.44003 -222.44003 0.078089217 0.21803662 -0.06237823 0.078609264 -222.44003 0 102700 -222.44003 -222.44003 0.043055489 0.0055824869 0.088450652 0.03513333 -222.44003 0 102777 -222.44003 -222.44003 -0.0025372303 -0.0051555369 8.5382301e-05 -0.0025415364 -222.44003 0 Loop time of 3.49243 on 1 procs for 348 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.440008145 -222.440029241 -222.440029241 Force two-norm initial, final = 0.105993 1.67538e-05 Force max component initial, final = 0.0686509 1.13705e-05 Final line search alpha, max atom move = 1 1.13705e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1234 | 3.1234 | 3.1234 | 0.0 | 89.43 Neigh | 0.072229 | 0.072229 | 0.072229 | 0.0 | 2.07 Comm | 0.074811 | 0.074811 | 0.074811 | 0.0 | 2.14 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.02 Other | | 0.2211 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 18 Dangerous builds = 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 : 102777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102777 -222.44637 -222.44637 -6.425435 31.523365 -27.267266 -23.532404 -222.44637 0 102800 -222.44639 -222.44639 -0.62963031 -0.86871553 0.46141651 -1.4815919 -222.44639 0 102900 -222.44639 -222.44639 0.219442 0.96984329 -0.37148936 0.059972081 -222.44639 0 103000 -222.44639 -222.44639 0.017515513 -0.042411311 0.034942218 0.060015631 -222.44639 0 103100 -222.44639 -222.44639 -0.0013917013 -0.0014094058 -0.00044880448 -0.0023168936 -222.44639 0 103200 -222.44639 -222.44639 -7.7553372e-07 -3.3122376e-06 2.962485e-06 -1.9768486e-06 -222.44639 0 103204 -222.44639 -222.44639 -2.6737563e-06 -2.3580693e-05 -3.580942e-06 1.9140367e-05 -222.44639 0 Loop time of 4.25175 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 = -222.446369685 -222.446389891 -222.446389891 Force two-norm initial, final = 0.106336 1.30408e-07 Force max component initial, final = 0.0695281 5.2006e-08 Final line search alpha, max atom move = 1 5.2006e-08 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7523 | 3.7523 | 3.7523 | 0.0 | 88.25 Neigh | 0.023824 | 0.023824 | 0.023824 | 0.0 | 0.56 Comm | 0.21966 | 0.21966 | 0.21966 | 0.0 | 5.17 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.02 Other | | 0.2548 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 103204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103204 -222.45256 -222.45256 0.62386457 42.319151 -27.732417 -12.71514 -222.45256 0 103300 -222.45257 -222.45257 -0.16615223 0.18592819 0.46928001 -1.1536649 -222.45257 0 103400 -222.45257 -222.45257 -0.0062543736 0.082556221 -0.055164691 -0.046154651 -222.45257 0 103500 -222.45257 -222.45257 0.0066217563 0.01477374 -0.022480791 0.027572321 -222.45257 0 103600 -222.45257 -222.45257 -3.7056206e-05 -0.002109972 0.001551134 0.00044766945 -222.45257 0 103700 -222.45257 -222.45257 0.00030741432 0.00030967189 0.00033549792 0.00027707315 -222.45257 0 103792 -222.45257 -222.45257 -3.8896781e-07 9.9353101e-07 6.9478558e-07 -2.85522e-06 -222.45257 0 Loop time of 5.79217 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 = -222.452556772 -222.452573896 -222.452573896 Force two-norm initial, final = 0.115651 7.3773e-09 Force max component initial, final = 0.0933379 6.29751e-09 Final line search alpha, max atom move = 1 6.29751e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2966 | 5.2966 | 5.2966 | 0.0 | 91.44 Neigh | 0.0025213 | 0.0025213 | 0.0025213 | 0.0 | 0.04 Comm | 0.11149 | 0.11149 | 0.11149 | 0.0 | 1.92 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.021581 | 0.021581 | 0.021581 | 0.0 | 0.37 Other | | 0.3597 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103792 -222.45849 -222.45849 -6.0013883 32.02003 -28.135205 -21.88899 -222.45849 0 103800 -222.45851 -222.45851 -0.70178173 -1.2878366 -0.68128783 -0.13622072 -222.45851 0 103900 -222.45851 -222.45851 -0.66940536 -0.31359872 -0.52532394 -1.1692934 -222.45851 0 104000 -222.45851 -222.45851 -0.11697553 -0.26869688 -0.025019205 -0.057210513 -222.45851 0 104100 -222.45851 -222.45851 -0.1947167 -0.5024837 -0.20132078 0.11965439 -222.45851 0 104200 -222.45851 -222.45851 -0.0035536819 -0.0059622351 -0.0029571102 -0.0017417005 -222.45851 0 104300 -222.45851 -222.45851 -1.0605467e-05 -9.5067754e-06 3.4797316e-05 -5.7106942e-05 -222.45851 0 104400 -222.45851 -222.45851 -4.4837317e-07 -1.870285e-06 3.8900873e-06 -3.3649217e-06 -222.45851 0 104424 -222.45851 -222.45851 -1.9372076e-06 -4.7642566e-06 8.582354e-06 -9.6297203e-06 -222.45851 0 Loop time of 6.28676 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 = -222.45849433 -222.458512482 -222.458512482 Force two-norm initial, final = 0.106343 3.05794e-08 Force max component initial, final = 0.0706226 2.12393e-08 Final line search alpha, max atom move = 1 2.12393e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7802 | 5.7802 | 5.7802 | 0.0 | 91.94 Neigh | 0.0088468 | 0.0088468 | 0.0088468 | 0.0 | 0.14 Comm | 0.077661 | 0.077661 | 0.077661 | 0.0 | 1.24 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.042026 | 0.042026 | 0.042026 | 0.0 | 0.67 Other | | 0.3778 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 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 : 104424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104424 -222.46414 -222.46414 -5.6912117 32.267535 -28.542646 -20.798524 -222.46414 0 104500 -222.46415 -222.46415 -0.028420779 0.120331 0.05163347 -0.25722681 -222.46415 0 104600 -222.46415 -222.46415 0.0057009876 0.077250013 -0.047448212 -0.012698838 -222.46415 0 104700 -222.46415 -222.46415 0.0041899446 0.021435189 0.0290655 -0.037930855 -222.46415 0 104800 -222.46415 -222.46415 0.0011985962 -0.00043384926 0.00034432177 0.0036853161 -222.46415 0 104900 -222.46415 -222.46415 6.6426907e-08 6.8070157e-08 8.1454004e-08 4.9756559e-08 -222.46415 0 104938 -222.46415 -222.46415 -1.642221e-08 -1.6390458e-08 -1.5414968e-08 -1.7461204e-08 -222.46415 0 Loop time of 5.14007 on 1 procs for 514 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.464135876 -222.464152766 -222.464152766 Force two-norm initial, final = 0.106108 7.87663e-11 Force max component initial, final = 0.0711674 3.85119e-11 Final line search alpha, max atom move = 1 3.85119e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4818 | 4.4818 | 4.4818 | 0.0 | 87.19 Neigh | 0.049579 | 0.049579 | 0.049579 | 0.0 | 0.96 Comm | 0.21916 | 0.21916 | 0.21916 | 0.0 | 4.26 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.04174 | 0.04174 | 0.04174 | 0.0 | 0.81 Other | | 0.3476 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3588 ave 3588 max 3588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 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 : 104938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104938 -222.46945 -222.46945 -5.3479225 32.459026 -28.919148 -19.583645 -222.46945 0 105000 -222.46946 -222.46946 -0.50616022 -1.4332601 0.15486611 -0.24008662 -222.46946 0 105100 -222.46946 -222.46946 0.032013441 0.089225957 0.019953343 -0.013138977 -222.46946 0 105200 -222.46946 -222.46946 0.0069768901 0.0053009684 0.012657635 0.0029720666 -222.46946 0 105300 -222.46946 -222.46946 -5.921715e-05 -6.6465988e-05 -7.2645513e-05 -3.853995e-05 -222.46946 0 105400 -222.46946 -222.46946 1.9535555e-07 3.7075265e-06 -3.6560545e-06 5.3459467e-07 -222.46946 0 105437 -222.46946 -222.46946 -1.9026981e-08 5.8473535e-08 -1.257584e-07 1.0203924e-08 -222.46946 0 Loop time of 4.93743 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.469445405 -222.469460943 -222.469460943 Force two-norm initial, final = 0.105697 3.09633e-10 Force max component initial, final = 0.0715888 2.77372e-10 Final line search alpha, max atom move = 1 2.77372e-10 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3873 | 4.3873 | 4.3873 | 0.0 | 88.86 Neigh | 0.046254 | 0.046254 | 0.046254 | 0.0 | 0.94 Comm | 0.10065 | 0.10065 | 0.10065 | 0.0 | 2.04 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.02 Other | | 0.402 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 9 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 : 105437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105437 -222.47439 -222.47439 -4.9713467 32.592729 -29.263355 -18.243414 -222.47439 0 105500 -222.4744 -222.4744 -0.0018818488 -0.21616961 0.11276254 0.097761525 -222.4744 0 105600 -222.4744 -222.4744 0.0086065361 0.017177204 0.0057557244 0.0028866803 -222.4744 0 105700 -222.4744 -222.4744 0.010018789 0.020122787 0.0062133035 0.0037202753 -222.4744 0 105705 -222.4744 -222.4744 -0.00079674096 -0.0015535133 -0.00069946629 -0.00013724324 -222.4744 0 Loop time of 2.68373 on 1 procs for 268 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.47438883 -222.47440295 -222.47440295 Force two-norm initial, final = 0.105121 1.34914e-05 Force max component initial, final = 0.0718828 3.42601e-06 Final line search alpha, max atom move = 1 3.42601e-06 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.311 | 2.311 | 2.311 | 0.0 | 86.11 Neigh | 0.027874 | 0.027874 | 0.027874 | 0.0 | 1.04 Comm | 0.09203 | 0.09203 | 0.09203 | 0.0 | 3.43 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.02 Other | | 0.2521 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 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 : 105705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105705 -222.47893 -222.47893 -4.5622442 32.665524 -29.574758 -16.777499 -222.47893 0 105800 -222.47894 -222.47894 -0.10992146 0.093065337 -0.4917684 0.068938672 -222.47894 0 105900 -222.47894 -222.47894 0.0089844883 -0.021979669 0.023494994 0.02543814 -222.47894 0 106000 -222.47894 -222.47894 -0.00055281333 -0.0010678333 0.00065699603 -0.0012476027 -222.47894 0 106100 -222.47894 -222.47894 1.7821045e-05 -5.2895992e-05 7.9857986e-05 2.650114e-05 -222.47894 0 106200 -222.47894 -222.47894 -3.7924626e-08 -4.7886085e-08 -4.9934624e-08 -1.595317e-08 -222.47894 0 106281 -222.47894 -222.47894 5.9238898e-10 1.7324014e-09 -4.6486128e-11 9.125164e-11 -222.47894 0 Loop time of 5.69068 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 = -222.478931957 -222.47894461 -222.47894461 Force two-norm initial, final = 0.104394 4.29124e-12 Force max component initial, final = 0.0720425 3.82047e-12 Final line search alpha, max atom move = 1 3.82047e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2188 | 5.2188 | 5.2188 | 0.0 | 91.71 Neigh | 0.025315 | 0.025315 | 0.025315 | 0.0 | 0.44 Comm | 0.10736 | 0.10736 | 0.10736 | 0.0 | 1.89 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.01746 | 0.01746 | 0.01746 | 0.0 | 0.31 Other | | 0.3216 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 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 : 106281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106281 -222.48304 -222.48304 -4.1182827 32.680306 -29.849807 -15.185347 -222.48304 0 106300 -222.48305 -222.48305 -0.43650343 -1.0019536 -0.059890494 -0.24766623 -222.48305 0 106400 -222.48305 -222.48305 0.020536403 0.068688625 0.32962608 -0.3367055 -222.48305 0 106500 -222.48305 -222.48305 0.016681971 -0.038661999 -0.013778572 0.10248648 -222.48305 0 106600 -222.48305 -222.48305 0.0042939833 0.16679283 -0.056086469 -0.097824408 -222.48305 0 106700 -222.48305 -222.48305 0.0025385898 -0.019909823 -0.012525354 0.040050946 -222.48305 0 106750 -222.48305 -222.48305 0.00019028262 0.00089514147 0.00032709552 -0.00065138913 -222.48305 0 Loop time of 4.65229 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.483040579 -222.48305179 -222.48305179 Force two-norm initial, final = 0.103539 2.56565e-06 Force max component initial, final = 0.0720743 1.97404e-06 Final line search alpha, max atom move = 1 1.97404e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0294 | 4.0294 | 4.0294 | 0.0 | 86.61 Neigh | 0.02662 | 0.02662 | 0.02662 | 0.0 | 0.57 Comm | 0.13188 | 0.13188 | 0.13188 | 0.0 | 2.83 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.02 Other | | 0.4632 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 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 : 106750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106750 -222.48673 -222.48673 3.1677018 43.098811 -30.089331 -3.5063745 -222.48673 0 106800 -222.48674 -222.48674 0.31921032 -0.18776978 0.25005702 0.89534373 -222.48674 0 106900 -222.48674 -222.48674 -0.011598267 -0.0040370039 0.073024787 -0.10378258 -222.48674 0 107000 -222.48674 -222.48674 -0.059134193 -0.074913862 -0.051785623 -0.050703094 -222.48674 0 107100 -222.48674 -222.48674 0.0040304505 0.0046648233 -0.0060591909 0.013485719 -222.48674 0 107200 -222.48674 -222.48674 0.00036305682 0.00027365746 0.00032846671 0.00048704628 -222.48674 0 107300 -222.48674 -222.48674 2.8730231e-09 2.64366e-08 2.9167181e-08 -4.6984711e-08 -222.48674 0 107400 -222.48674 -222.48674 -2.2931696e-10 -3.5066821e-09 9.4529095e-11 2.7242021e-09 -222.48674 0 107465 -222.48674 -222.48674 -2.494698e-10 2.3814079e-10 -5.8286269e-10 -4.0368752e-10 -222.48674 0 Loop time of 7.02724 on 1 procs for 715 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.486732565 -222.486741779 -222.486741779 Force two-norm initial, final = 0.116382 3.65233e-12 Force max component initial, final = 0.0950507 1.28554e-12 Final line search alpha, max atom move = 1 1.28554e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3915 | 6.3915 | 6.3915 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18551 | 0.18551 | 0.18551 | 0.0 | 2.64 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0015774 | 0.0015774 | 0.0015774 | 0.0 | 0.02 Other | | 0.4484 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 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 : 107465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107465 -222.48995 -222.48995 -3.2342612 32.356188 -30.257211 -11.801761 -222.48995 0 107500 -222.48995 -222.48995 0.18588705 1.5662819 -0.49125905 -0.51736167 -222.48995 0 107600 -222.48995 -222.48995 0.043978822 0.53485643 -0.53536703 0.13244707 -222.48995 0 107700 -222.48995 -222.48995 0.1691118 0.042218893 0.26854494 0.19657158 -222.48995 0 107800 -222.48995 -222.48995 -0.034086106 -0.050368671 0.015567981 -0.067457627 -222.48995 0 107900 -222.48995 -222.48995 -3.5314886e-05 -0.00013593489 1.8986074e-05 1.1004161e-05 -222.48995 0 108000 -222.48995 -222.48995 -2.1087217e-07 2.231252e-07 -7.8992735e-08 -7.7674897e-07 -222.48995 0 108100 -222.48995 -222.48995 1.2126804e-09 1.576764e-07 -1.3212035e-07 -2.1918014e-08 -222.48995 0 108200 -222.48995 -222.48995 5.0319095e-10 3.3473202e-09 -4.8331896e-10 -1.3544284e-09 -222.48995 0 108208 -222.48995 -222.48995 2.0216309e-08 1.9150741e-08 1.7140349e-08 2.4357838e-08 -222.48995 0 Loop time of 7.33285 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.489945471 -222.489953971 -222.489953971 Force two-norm initial, final = 0.101321 7.81824e-11 Force max component initial, final = 0.0713593 5.37199e-11 Final line search alpha, max atom move = 1 5.37199e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5225 | 6.5225 | 6.5225 | 0.0 | 88.95 Neigh | 0.041776 | 0.041776 | 0.041776 | 0.0 | 0.57 Comm | 0.12982 | 0.12982 | 0.12982 | 0.0 | 1.77 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 0.02 Other | | 0.6368 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 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 : 108208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108208 -222.49262 -222.49262 -2.6927862 32.18064 -30.422392 -9.8366062 -222.49262 0 108300 -222.49263 -222.49263 -0.13103768 -0.13719572 -0.43821775 0.18230044 -222.49263 0 108400 -222.49263 -222.49263 -0.066289018 0.068767359 -0.093134433 -0.17449998 -222.49263 0 108500 -222.49263 -222.49263 0.062968842 0.15656164 0.042880432 -0.010535543 -222.49263 0 108600 -222.49263 -222.49263 0.0018885387 0.057920363 -0.026216154 -0.026038593 -222.49263 0 108644 -222.49263 -222.49263 -4.2318161e-05 0.0065166053 -0.0024752089 -0.0041683509 -222.49263 0 Loop time of 4.30009 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.492623522 -222.49263078 -222.49263078 Force two-norm initial, final = 0.100204 1.93149e-05 Force max component initial, final = 0.0709716 1.43709e-05 Final line search alpha, max atom move = 1 1.43709e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8926 | 3.8926 | 3.8926 | 0.0 | 90.52 Neigh | 0.020104 | 0.020104 | 0.020104 | 0.0 | 0.47 Comm | 0.14264 | 0.14264 | 0.14264 | 0.0 | 3.32 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.02 Other | | 0.2436 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15689 ave 15689 max 15689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15689 Ave neighs/atom = 135.25 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 : 108644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108644 -222.49473 -222.49473 -2.1201164 31.946389 -30.551231 -7.7555075 -222.49473 0 108700 -222.49474 -222.49474 -0.029824985 -0.063737367 -0.064980612 0.039243025 -222.49474 0 108800 -222.49474 -222.49474 -0.10055732 -0.050131017 -0.11272154 -0.13881941 -222.49474 0 108900 -222.49474 -222.49474 0.044576802 0.046510526 0.039669473 0.047550407 -222.49474 0 109000 -222.49474 -222.49474 -0.00058459896 -0.0024919554 -0.010424942 0.011163101 -222.49474 0 109041 -222.49474 -222.49474 -0.020506461 -0.015761142 -0.0072056968 -0.038552545 -222.49474 0 Loop time of 3.9235 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.494733882 -222.494740063 -222.494740063 Force two-norm initial, final = 0.0990841 9.5294e-05 Force max component initial, final = 0.0704546 8.50241e-05 Final line search alpha, max atom move = 1 8.50241e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4951 | 3.4951 | 3.4951 | 0.0 | 89.08 Neigh | 0.0025218 | 0.0025218 | 0.0025218 | 0.0 | 0.06 Comm | 0.13301 | 0.13301 | 0.13301 | 0.0 | 3.39 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.00 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.02 Other | | 0.2919 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15689 ave 15689 max 15689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15689 Ave neighs/atom = 135.25 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 : 109041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109041 -222.49625 -222.49625 -1.5375826 31.617471 -30.642668 -5.5875507 -222.49625 0 109100 -222.49625 -222.49625 0.34231771 0.52426017 0.042222802 0.46047017 -222.49625 0 109200 -222.49625 -222.49625 -0.18099929 -0.41891112 -0.078376773 -0.045709982 -222.49625 0 109300 -222.49625 -222.49625 -0.018430795 -0.080534089 0.086773612 -0.06153191 -222.49625 0 109400 -222.49625 -222.49625 0.0017968689 0.0030140955 -0.0026180131 0.0049945244 -222.49625 0 109407 -222.49625 -222.49625 0.00460472 0.0023281447 0.0032531092 0.0082329062 -222.49625 0 Loop time of 3.61974 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.496245359 -222.496250662 -222.496250662 Force two-norm initial, final = 0.0979511 3.39055e-05 Force max component initial, final = 0.0697288 1.81568e-05 Final line search alpha, max atom move = 1 1.81568e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3072 | 3.3072 | 3.3072 | 0.0 | 91.37 Neigh | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.03 Comm | 0.013779 | 0.013779 | 0.013779 | 0.0 | 0.38 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.02 Other | | 0.2965 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 109407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109407 -222.49713 -222.49713 -0.88027582 31.262934 -30.67886 -3.2249023 -222.49713 0 109500 -222.49713 -222.49713 0.078747024 0.047928402 0.074291031 0.11402164 -222.49713 0 109600 -222.49713 -222.49713 -0.0014988015 -0.17417993 0.19402122 -0.024337698 -222.49713 0 109700 -222.49713 -222.49713 -0.015327879 -0.038862127 0.0058427145 -0.012964224 -222.49713 0 109800 -222.49713 -222.49713 -0.00026250015 0.00020921801 0.00022933515 -0.0012260536 -222.49713 0 109900 -222.49713 -222.49713 -2.0577309e-05 -1.5394672e-05 -1.9623606e-05 -2.6713649e-05 -222.49713 0 109966 -222.49713 -222.49713 1.8130841e-06 1.4594202e-05 -9.2236041e-06 6.8654588e-08 -222.49713 0 Loop time of 5.50545 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 = -222.497127905 -222.497132615 -222.497132615 Force two-norm initial, final = 0.0969019 3.81576e-08 Force max component initial, final = 0.0689467 3.21839e-08 Final line search alpha, max atom move = 1 3.21839e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.036 | 5.036 | 5.036 | 0.0 | 91.47 Neigh | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.02 Comm | 0.14311 | 0.14311 | 0.14311 | 0.0 | 2.60 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.02 Other | | 0.3237 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 109966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109966 -222.49735 -222.49735 -0.22485604 30.82185 -30.68811 -0.80830842 -222.49735 0 110000 -222.49736 -222.49736 0.16894865 -0.078992555 0.11381102 0.47202748 -222.49736 0 110100 -222.49736 -222.49736 -0.0059498108 -0.014146202 -0.024122977 0.020419747 -222.49736 0 110200 -222.49736 -222.49736 -0.0014225391 -0.0039924719 -0.0023476866 0.0020725413 -222.49736 0 110300 -222.49736 -222.49736 -0.00084709661 -0.00013655562 -0.0010459338 -0.0013588004 -222.49736 0 110400 -222.49736 -222.49736 -3.0300219e-09 2.2423244e-09 -8.5144873e-09 -2.8179029e-09 -222.49736 0 110491 -222.49736 -222.49736 3.4413955e-09 2.9411674e-09 3.6720195e-09 3.7109995e-09 -222.49736 0 Loop time of 5.15291 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 = -222.497352979 -222.497357367 -222.497357367 Force two-norm initial, final = 0.0959673 2.25751e-11 Force max component initial, final = 0.0679738 8.18415e-12 Final line search alpha, max atom move = 1 8.18415e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6544 | 4.6544 | 4.6544 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0804 | 0.0804 | 0.0804 | 0.0 | 1.56 Output | 0.020499 | 0.020499 | 0.020499 | 0.0 | 0.40 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.02 Other | | 0.3964 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:18:24 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.95656 4.95656 4.95656 Created orthogonal box = (0 0 0) to (6.07052 3.50482 165.977) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.09403 7.00963 8.58501 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -221.22273 -221.22273 1226.7952 -729.16852 -729.16852 5138.7227 -221.22273 0 100 -221.86903 -221.86903 -11.05078 -39.61973 -17.817106 24.284495 -221.86903 0 200 -221.87507 -221.87507 -29.042612 -69.464208 34.293519 -51.957149 -221.87507 0 300 -221.87649 -221.87649 9.2532252 55.110119 47.319763 -74.670206 -221.87649 0 400 -221.89264 -221.89264 398.74472 -549.77384 911.19522 834.8128 -221.89264 0 500 -222.36687 -222.36687 -482.35229 -480.05017 -940.13498 -26.871725 -222.36687 0 600 -222.43885 -222.43885 -43.846165 48.415949 -107.91958 -72.034866 -222.43885 0 700 -222.48145 -222.48145 -236.36926 152.9232 -573.44137 -288.58961 -222.48145 0 800 -222.49008 -222.49008 -229.63275 -385.14792 -213.33514 -90.415186 -222.49008 0 900 -222.49785 -222.49785 -45.300317 -54.693598 -33.029845 -48.177507 -222.49785 0 1000 -222.50611 -222.50611 4.4918359 0.040420937 -3.4025459 16.837633 -222.50611 0 1100 -222.50809 -222.50809 5.1722591 9.4912934 -38.537262 44.562746 -222.50809 0 1200 -222.50998 -222.50998 -6.3726811 -60.340018 -10.899622 52.121596 -222.50998 0 1300 -222.51052 -222.51052 7.6908316 38.01057 -6.6755586 -8.2625163 -222.51052 0 1400 -222.51073 -222.51073 5.9410579 -11.221166 11.930909 17.11343 -222.51073 0 1500 -222.51095 -222.51095 1.3874708 0.4489586 2.6440484 1.0694054 -222.51095 0 1600 -222.51133 -222.51133 12.944306 17.394823 -3.502119 24.940215 -222.51133 0 1700 -222.51138 -222.51138 -0.37530867 -1.5144906 -2.0448986 2.4334632 -222.51138 0 1800 -222.5114 -222.5114 6.2603734 9.5392026 5.6549381 3.5869796 -222.5114 0 1900 -222.51141 -222.51141 0.21306978 -0.91355672 1.4529281 0.099837982 -222.51141 0 2000 -222.51142 -222.51142 1.0617217 2.1073665 2.4634151 -1.3856166 -222.51142 0 2100 -222.51142 -222.51142 0.16906732 2.4266314 0.32213496 -2.2415645 -222.51142 0 2200 -222.51142 -222.51142 -0.11562893 -0.11413156 -0.14392004 -0.088835177 -222.51142 0 2300 -222.51142 -222.51142 0.33470014 1.0938831 0.56261679 -0.65239944 -222.51142 0 2400 -222.51142 -222.51142 0.21879791 0.094629036 0.47883128 0.082933401 -222.51142 0 2500 -222.51142 -222.51142 0.0079582523 0.099624135 -0.041852362 -0.033897017 -222.51142 0 2600 -222.51142 -222.51142 -0.024176544 -0.2284492 0.3401385 -0.18421893 -222.51142 0 2700 -222.51142 -222.51142 -0.098239919 -0.15204149 -0.026397412 -0.11628085 -222.51142 0 2800 -222.51142 -222.51142 -0.068178534 -0.064201828 -0.071946375 -0.068387399 -222.51142 0 2900 -222.51142 -222.51142 -0.20093387 -0.0495094 -0.31736092 -0.23593128 -222.51142 0 3000 -222.51142 -222.51142 0.0020199176 0.0063044536 0.0003676145 -0.00061231539 -222.51142 0 3100 -222.51142 -222.51142 0.0010572553 0.00069435326 0.0012850018 0.0011924109 -222.51142 0 3116 -222.51142 -222.51142 0.0024435995 -0.010246677 0.025988219 -0.0084107442 -222.51142 0 Loop time of 36.2993 on 1 procs for 3116 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.222732395 -222.51142217 -222.51142217 Force two-norm initial, final = 12.2112 6.43021e-05 Force max component initial, final = 11.3262 5.71277e-05 Final line search alpha, max atom move = 1 5.71277e-05 Iterations, force evaluations = 3116 6229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.241 | 28.241 | 28.241 | 0.0 | 77.80 Neigh | 4.7884 | 4.7884 | 4.7884 | 0.0 | 13.19 Comm | 1.1802 | 1.1802 | 1.1802 | 0.0 | 3.25 Output | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.088 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3585 ave 3585 max 3585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 1371 Dangerous builds = 884 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3116 -221.23166 -221.23166 1172.7739 972.26011 -2429.0147 4975.0762 -221.23166 0 3200 -222.06664 -222.06664 -360.69474 -698.17154 -250.30689 -133.60579 -222.06664 0 3300 -222.34861 -222.34861 -599.75792 -736.85587 -732.85808 -329.55981 -222.34861 0 3400 -222.48302 -222.48302 -146.55482 -135.99086 -144.12754 -159.54605 -222.48302 0 3500 -222.4932 -222.4932 11.693629 -50.246672 59.023988 26.303571 -222.4932 0 3600 -222.49759 -222.49759 -3.3660984 -7.169377 0.34078677 -3.269705 -222.49759 0 3700 -222.49919 -222.49919 -0.70261205 -5.593139 10.452441 -6.9671379 -222.49919 0 3800 -222.50038 -222.50038 1.2236465 -1.5636232 14.489755 -9.255192 -222.50038 0 3900 -222.50059 -222.50059 -1.2446065 -0.74011059 -6.0885775 3.0948686 -222.50059 0 4000 -222.50097 -222.50097 -1.6509713 -9.579147 14.154634 -9.5284005 -222.50097 0 4100 -222.50105 -222.50105 0.37673781 2.8415408 -0.49153609 -1.2197913 -222.50105 0 4200 -222.50115 -222.50115 -4.8501105 -12.897006 0.52618519 -2.1795104 -222.50115 0 4300 -222.50117 -222.50117 0.41201372 0.19551119 0.81704797 0.223482 -222.50117 0 4400 -222.50117 -222.50117 0.11614338 -0.098448786 0.12782866 0.31905027 -222.50117 0 4500 -222.50117 -222.50117 0.5846921 0.23628461 0.58943881 0.92835287 -222.50117 0 4600 -222.50117 -222.50117 -0.049419915 0.21509859 -0.036816211 -0.32654213 -222.50117 0 4700 -222.50117 -222.50117 -0.013287036 0.21812393 -0.13140533 -0.12657972 -222.50117 0 4800 -222.50117 -222.50117 0.00077700266 0.064776209 -0.10306987 0.040624668 -222.50117 0 4826 -222.50117 -222.50117 0.0059444004 0.0081645471 0.013853742 -0.0041850883 -222.50117 0 Loop time of 20.1319 on 1 procs for 1710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.231656743 -222.501172596 -222.501172596 Force two-norm initial, final = 12.9535 5.06815e-05 Force max component initial, final = 10.9678 3.06338e-05 Final line search alpha, max atom move = 1 3.06338e-05 Iterations, force evaluations = 1710 3417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.679 | 15.679 | 15.679 | 0.0 | 77.88 Neigh | 3.0221 | 3.0221 | 3.0221 | 0.0 | 15.01 Comm | 0.5923 | 0.5923 | 0.5923 | 0.0 | 2.94 Output | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8379 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 830 Dangerous builds = 525 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4826 -222.24725 -222.24725 313.37301 -1111.0378 1036.8729 1014.2839 -222.24725 0 4900 -222.27572 -222.27572 0.52648077 17.88576 -16.876031 0.56971383 -222.27572 0 5000 -222.27636 -222.27636 -0.44226399 3.0748733 4.8510532 -9.2527184 -222.27636 0 5100 -222.27648 -222.27648 -1.3259462 -2.1046036 -1.3394828 -0.53375215 -222.27648 0 5200 -222.27649 -222.27649 0.6255422 0.62324791 1.3556441 -0.1022654 -222.27649 0 5300 -222.27649 -222.27649 -0.33758047 -1.0403927 0.735205 -0.70755374 -222.27649 0 5400 -222.27649 -222.27649 0.024727662 0.17947374 -0.17661547 0.071324721 -222.27649 0 5500 -222.27649 -222.27649 0.065501372 0.057915166 -0.12949286 0.26808181 -222.27649 0 5600 -222.27649 -222.27649 0.11079609 0.11687843 0.04654847 0.16896138 -222.27649 0 5700 -222.27649 -222.27649 0.062228087 0.046916409 0.07022621 0.069541643 -222.27649 0 5800 -222.27649 -222.27649 0.0024672907 0.0422519 -0.095500109 0.060650081 -222.27649 0 5900 -222.27649 -222.27649 -0.011035191 0.015242912 -0.037338366 -0.011010118 -222.27649 0 6000 -222.27649 -222.27649 0.033159761 0.03837466 0.022526343 0.038578279 -222.27649 0 6100 -222.27649 -222.27649 -0.011563676 -0.038055143 -0.013768931 0.017133045 -222.27649 0 6200 -222.27649 -222.27649 -0.0022962292 -0.0075723455 0.010737116 -0.010053459 -222.27649 0 6300 -222.27649 -222.27649 -0.0019654635 -0.010306558 -0.00031931083 0.0047294789 -222.27649 0 6400 -222.27649 -222.27649 0.00033592367 0.00031760483 0.00042060703 0.00026955916 -222.27649 0 6500 -222.27649 -222.27649 -3.476386e-05 -5.4287649e-05 -5.3439272e-05 3.4353415e-06 -222.27649 0 6526 -222.27649 -222.27649 -1.7374159e-05 -2.0879138e-05 -2.0983769e-05 -1.0259571e-05 -222.27649 0 Loop time of 17.7623 on 1 procs for 1700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.247250505 -222.276489968 -222.276489968 Force two-norm initial, final = 4.06141 7.27989e-08 Force max component initial, final = 2.44942 4.6227e-08 Final line search alpha, max atom move = 1 4.6227e-08 Iterations, force evaluations = 1700 3400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.103 | 15.103 | 15.103 | 0.0 | 85.03 Neigh | 0.90835 | 0.90835 | 0.90835 | 0.0 | 5.11 Comm | 0.42246 | 0.42246 | 0.42246 | 0.0 | 2.38 Output | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.00 Modify | 0.023996 | 0.023996 | 0.023996 | 0.0 | 0.14 Other | | 1.304 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 244 Dangerous builds = 160 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6526 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6526 -222.27639 -222.27639 -13.631674 -6.2386286 -29.758412 -4.8979804 -222.27639 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: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6526 -222.27639 -222.27639 -13.631674 -6.2386286 -29.758412 -4.8979804 -222.27639 0 6600 -222.2764 -222.2764 -0.22540199 -0.32479113 -0.12224853 -0.2291663 -222.2764 0 6700 -222.2764 -222.2764 0.069815339 0.08769114 0.17523927 -0.053484395 -222.2764 0 6800 -222.2764 -222.2764 -0.082078394 -0.14627362 -0.10161327 0.0016517007 -222.2764 0 6900 -222.2764 -222.2764 -0.064362908 -0.022310013 -0.16415397 -0.006624741 -222.2764 0 7000 -222.2764 -222.2764 -0.03052587 -0.063894764 -0.0097575206 -0.017925326 -222.2764 0 7092 -222.2764 -222.2764 -0.0072483125 0.0018069449 -0.0093292218 -0.01422266 -222.2764 0 Loop time of 5.59615 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276394551 -222.276396878 -222.276396878 Force two-norm initial, final = 0.0680289 3.92133e-05 Force max component initial, final = 0.0656536 3.13773e-05 Final line search alpha, max atom move = 1 3.13773e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0964 | 5.0964 | 5.0964 | 0.0 | 91.07 Neigh | 0.018771 | 0.018771 | 0.018771 | 0.0 | 0.34 Comm | 0.11069 | 0.11069 | 0.11069 | 0.0 | 1.98 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.02 Other | | 0.3689 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7092 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7092 -222.2764 -222.2764 0.0085145544 -0.13944883 0.14728518 0.017707315 -222.2764 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: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7092 -222.2764 -222.2764 0.0085145544 -0.13944883 0.14728518 0.017707315 -222.2764 0 7100 -222.2764 -222.2764 0.001040381 -0.016608249 0.024692509 -0.0049631169 -222.2764 0 7200 -222.2764 -222.2764 0.00020088581 0.0021897223 0.0015547108 -0.0031417757 -222.2764 0 7300 -222.2764 -222.2764 0.00061745038 0.00050675993 0.00071161295 0.00063397827 -222.2764 0 7400 -222.2764 -222.2764 -1.3822276e-06 -6.5180818e-06 -3.6989972e-06 6.0703963e-06 -222.2764 0 7500 -222.2764 -222.2764 -4.203184e-08 -1.0406475e-08 -8.0800549e-08 -3.4888496e-08 -222.2764 0 7533 -222.2764 -222.2764 6.6646799e-09 1.4476083e-08 -7.4008503e-09 1.2918807e-08 -222.2764 0 Loop time of 4.32925 on 1 procs for 441 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.27639816 -222.276398198 -222.276398198 Force two-norm initial, final = 0.000760528 4.70884e-11 Force max component initial, final = 0.000324933 3.19364e-11 Final line search alpha, max atom move = 1 3.19364e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9421 | 3.9421 | 3.9421 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089287 | 0.089287 | 0.089287 | 0.0 | 2.06 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.02 Other | | 0.2967 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7533 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7533 -222.27639 -222.27639 0.0025421755 0.035289876 -0.052817214 0.025153864 -222.27639 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: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7533 -222.27639 -222.27639 0.0025421755 0.035289876 -0.052817214 0.025153864 -222.27639 0 7600 -222.27639 -222.27639 0.043864227 0.065758184 0.02101184 0.044822657 -222.27639 0 7700 -222.27639 -222.27639 1.1691326e-05 0.0001127796 0.00015286793 -0.00023057356 -222.27639 0 7800 -222.27639 -222.27639 5.251375e-07 6.0151296e-07 2.474499e-06 -1.5005995e-06 -222.27639 0 7891 -222.27639 -222.27639 -3.1741917e-07 -4.2395303e-07 -2.0370646e-07 -3.2459803e-07 -222.27639 0 Loop time of 3.52443 on 1 procs for 358 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276387274 -222.276387283 -222.276387283 Force two-norm initial, final = 0.000340427 1.64094e-09 Force max component initial, final = 0.000116523 9.35304e-10 Final line search alpha, max atom move = 1 9.35304e-10 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1785 | 3.1785 | 3.1785 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13522 | 0.13522 | 0.13522 | 0.0 | 3.84 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.02 Other | | 0.2099 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7891 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7891 -222.2764 -222.2764 -0.018255313 0.10579035 -0.10365817 -0.056898118 -222.2764 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: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7891 -222.2764 -222.2764 -0.018255313 0.10579035 -0.10365817 -0.056898118 -222.2764 0 7900 -222.2764 -222.2764 0.048523631 0.028597397 0.079487955 0.03748554 -222.2764 0 7932 -222.2764 -222.2764 0.0008539866 0.0048361616 0.0011290026 -0.0034032044 -222.2764 0 Loop time of 0.40297 on 1 procs for 41 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276396868 -222.276396877 -222.276396877 Force two-norm initial, final = 0.000467407 2.02264e-05 Force max component initial, final = 0.000233389 1.06693e-05 Final line search alpha, max atom move = 1 1.06693e-05 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33545 | 0.33545 | 0.33545 | 0.0 | 83.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015097 | 0.0015097 | 0.0015097 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Other | | 0.06589 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7932 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7932 -222.27639 -222.27639 0.012586947 -0.056892709 0.059329764 0.035323786 -222.27639 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: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7932 -222.27639 -222.27639 0.012586947 -0.056892709 0.059329764 0.035323786 -222.27639 0 8000 -222.27639 -222.27639 0.00012351922 0.00037847172 -0.0004255239 0.00041760985 -222.27639 0 8047 -222.27639 -222.27639 -0.00056174639 -0.00087999483 -0.00046183412 -0.00034341023 -222.27639 0 Loop time of 1.12921 on 1 procs for 115 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276389515 -222.276389517 -222.276389517 Force two-norm initial, final = 0.000252203 2.35694e-06 Force max component initial, final = 0.00013089 1.9414e-06 Final line search alpha, max atom move = 1 1.9414e-06 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0906 | 1.0906 | 1.0906 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042596 | 0.0042596 | 0.0042596 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Other | | 0.03412 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8047 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8047 -222.27639 -222.27639 0.0059727085 -0.04498524 0.045029892 0.017873473 -222.27639 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: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8047 -222.27639 -222.27639 0.0059727085 -0.04498524 0.045029892 0.017873473 -222.27639 0 8100 -222.27639 -222.27639 0.01800875 0.013350565 0.015595557 0.025080128 -222.27639 0 8200 -222.27639 -222.27639 1.6620268e-07 2.0360515e-06 1.0705342e-06 -2.6079777e-06 -222.27639 0 8300 -222.27639 -222.27639 -1.6395276e-09 2.5159103e-08 -4.7649072e-08 1.7571386e-08 -222.27639 0 8400 -222.27639 -222.27639 -7.8003108e-10 5.3820992e-09 5.1863681e-08 -5.9585873e-08 -222.27639 0 8463 -222.27639 -222.27639 -3.5423249e-10 -5.962073e-10 -2.4407848e-10 -2.2241171e-10 -222.27639 0 Loop time of 4.10036 on 1 procs for 416 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276387281 -222.276387283 -222.276387283 Force two-norm initial, final = 0.000212142 1.87575e-12 Force max component initial, final = 9.93427e-05 1.31532e-12 Final line search alpha, max atom move = 1 1.31532e-12 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6314 | 3.6314 | 3.6314 | 0.0 | 88.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092463 | 0.092463 | 0.092463 | 0.0 | 2.25 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.02119 | 0.02119 | 0.02119 | 0.0 | 0.52 Other | | 0.3551 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8463 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8463 -222.27639 -222.27639 0.0013350113 -0.026479643 0.032781218 -0.0022965415 -222.27639 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: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8463 -222.27639 -222.27639 0.0013350113 -0.026479643 0.032781218 -0.0022965415 -222.27639 0 8500 -222.27639 -222.27639 -0.00054721175 -0.000670521 -0.001587425 0.00061631071 -222.27639 0 8512 -222.27639 -222.27639 -9.3384444e-06 -0.00030330458 -2.7821267e-05 0.00030311052 -222.27639 0 Loop time of 0.493872 on 1 procs for 49 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276390175 -222.276390177 -222.276390177 Force two-norm initial, final = 0.000179009 5.67234e-06 Force max component initial, final = 7.23203e-05 2.36795e-06 Final line search alpha, max atom move = 1 2.36795e-06 Iterations, force evaluations = 49 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44526 | 0.44526 | 0.44526 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022149 | 0.022149 | 0.022149 | 0.0 | 4.48 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Other | | 0.02631 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8512 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8512 -222.27639 -222.27639 -2.541928e-05 0.010728155 -0.014825522 0.0040211088 -222.27639 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: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8512 -222.27639 -222.27639 -2.541928e-05 0.010728155 -0.014825522 0.0040211088 -222.27639 0 8600 -222.27639 -222.27639 8.6453989e-05 -0.0012607036 0.0017504227 -0.00023035717 -222.27639 0 8650 -222.27639 -222.27639 1.1759661e-07 1.118569e-06 1.4089901e-06 -2.1747693e-06 -222.27639 0 Loop time of 1.36076 on 1 procs for 138 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276388089 -222.276388089 -222.276388089 Force two-norm initial, final = 8.7527e-05 1.26838e-08 Force max component initial, final = 3.27073e-05 4.79787e-09 Final line search alpha, max atom move = 1 4.79787e-09 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1841 | 1.1841 | 1.1841 | 0.0 | 87.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058033 | 0.058033 | 0.058033 | 0.0 | 4.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.02 Other | | 0.1183 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8650 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8650 -222.27639 -222.27639 -0.0013157778 0.015438679 -0.017973676 -0.0014123362 -222.27639 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: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8650 -222.27639 -222.27639 -0.0013157778 0.015438679 -0.017973676 -0.0014123362 -222.27639 0 8671 -222.27639 -222.27639 -0.00013516088 -0.0010423335 -0.00068103776 0.0013178886 -222.27639 0 Loop time of 0.211051 on 1 procs for 21 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 = -222.276387283 -222.276387283 -222.276387283 Force two-norm initial, final = 9.27474e-05 6.89347e-06 Force max component initial, final = 3.96526e-05 2.90746e-06 Final line search alpha, max atom move = 1 2.90746e-06 Iterations, force evaluations = 21 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18727 | 0.18727 | 0.18727 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Other | | 0.02296 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8671 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8671 -222.27639 -222.27639 -0.0027508325 0.018801318 -0.0218335 -0.0052203148 -222.27639 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: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8671 -222.27639 -222.27639 -0.0027508325 0.018801318 -0.0218335 -0.0052203148 -222.27639 0 8700 -222.27639 -222.27639 0.00044032736 0.00058381086 0.00015040243 0.0005867688 -222.27639 0 8800 -222.27639 -222.27639 -7.5963522e-06 -5.6956749e-05 1.4509889e-05 1.9657804e-05 -222.27639 0 8900 -222.27639 -222.27639 1.5513679e-08 1.0345189e-07 7.0179724e-08 -1.2709058e-07 -222.27639 0 9000 -222.27639 -222.27639 2.20519e-09 -3.5892867e-09 -2.4173605e-10 1.0446593e-08 -222.27639 0 9096 -222.27639 -222.27639 2.9969443e-11 -4.2924986e-10 -1.2878698e-10 6.4794517e-10 -222.27639 0 Loop time of 4.19963 on 1 procs for 425 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276387759 -222.276387759 -222.276387759 Force two-norm initial, final = 0.00010017 2.07706e-12 Force max component initial, final = 4.8168e-05 1.42946e-12 Final line search alpha, max atom move = 1 1.42946e-12 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.839 | 3.839 | 3.839 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097094 | 0.097094 | 0.097094 | 0.0 | 2.31 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.02 Other | | 0.2624 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9096 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9096 -222.27639 -222.27639 0.0014707466 -0.010474138 0.010974634 0.0039117436 -222.27639 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: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9096 -222.27639 -222.27639 0.0014707466 -0.010474138 0.010974634 0.0039117436 -222.27639 0 9100 -222.27639 -222.27639 8.2768822e-05 0.00011901745 0.00024865765 -0.00011936864 -222.27639 0 9200 -222.27639 -222.27639 5.1238424e-07 -3.3219205e-06 7.2417975e-07 4.1348935e-06 -222.27639 0 9300 -222.27639 -222.27639 2.5851196e-07 2.947371e-07 2.1074539e-07 2.7005337e-07 -222.27639 0 9400 -222.27639 -222.27639 4.649404e-10 1.6621037e-08 6.997932e-09 -2.2224148e-08 -222.27639 0 9469 -222.27639 -222.27639 -1.4656313e-09 -3.8260988e-09 3.7076364e-10 -9.4155873e-10 -222.27639 0 Loop time of 3.68307 on 1 procs for 373 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276387361 -222.276387361 -222.276387361 Force two-norm initial, final = 5.17085e-05 1.00326e-11 Force max component initial, final = 2.42117e-05 8.44095e-12 Final line search alpha, max atom move = 1 8.44095e-12 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4078 | 3.4078 | 3.4078 | 0.0 | 92.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013853 | 0.013853 | 0.013853 | 0.0 | 0.38 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.02 Other | | 0.2605 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9469 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9469 -222.27639 -222.27639 0.0011457876 -0.0093725516 0.010180236 0.002629678 -222.27639 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: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9469 -222.27639 -222.27639 0.0011457876 -0.0093725516 0.010180236 0.002629678 -222.27639 0 9500 -222.27639 -222.27639 -0.00040055866 -0.00051542118 -0.00042729478 -0.00025896001 -222.27639 0 9600 -222.27639 -222.27639 -2.0518592e-05 -6.0900523e-05 -5.8508665e-05 5.7853412e-05 -222.27639 0 9700 -222.27639 -222.27639 2.2920087e-07 8.8621013e-08 4.223929e-07 1.7658869e-07 -222.27639 0 9772 -222.27639 -222.27639 -7.959097e-09 -1.280666e-08 4.265673e-09 -1.5336304e-08 -222.27639 0 Loop time of 2.98372 on 1 procs for 303 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276387283 -222.276387283 -222.276387283 Force two-norm initial, final = 4.93799e-05 4.55128e-11 Force max component initial, final = 2.24591e-05 3.38342e-11 Final line search alpha, max atom move = 1 3.38342e-11 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7075 | 2.7075 | 2.7075 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072271 | 0.072271 | 0.072271 | 0.0 | 2.42 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.02 Other | | 0.2032 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9772 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9772 -222.27639 -222.27639 0.00082081649 -0.0082709643 0.0093858378 0.0013475759 -222.27639 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: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9772 -222.27639 -222.27639 0.00082081649 -0.0082709643 0.0093858378 0.0013475759 -222.27639 0 9800 -222.27639 -222.27639 0.00021587936 0.00075489215 -0.00019591421 8.8660152e-05 -222.27639 0 9900 -222.27639 -222.27639 6.6148977e-06 3.1345732e-05 3.9215502e-05 -5.0716541e-05 -222.27639 0 9927 -222.27639 -222.27639 -1.1528039e-07 3.7374569e-07 3.137999e-07 -1.0333868e-06 -222.27639 0 Loop time of 1.52609 on 1 procs for 155 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276387526 -222.276387526 -222.276387526 Force two-norm initial, final = 4.73062e-05 2.9068e-09 Force max component initial, final = 2.07066e-05 2.27981e-09 Final line search alpha, max atom move = 1 2.27981e-09 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3469 | 1.3469 | 1.3469 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042263 | 0.042263 | 0.042263 | 0.0 | 2.77 Output | 0.020368 | 0.020368 | 0.020368 | 0.0 | 1.33 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.02 Other | | 0.1163 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9927 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9927 -222.27639 -222.27639 -0.00036980862 0.0039978067 -0.0045930302 -0.00051420233 -222.27639 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: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9927 -222.27639 -222.27639 -0.00036980862 0.0039978067 -0.0045930302 -0.00051420233 -222.27639 0 10000 -222.27639 -222.27639 1.6628999e-05 -0.00051633617 0.00038030092 0.00018592225 -222.27639 0 10100 -222.27639 -222.27639 -6.5154993e-08 5.5474747e-08 -1.1562332e-07 -1.353164e-07 -222.27639 0 10200 -222.27639 -222.27639 1.6677598e-09 -2.4948018e-09 2.7012997e-08 -1.9514916e-08 -222.27639 0 10255 -222.27639 -222.27639 1.0776628e-09 3.2543007e-10 4.79491e-10 2.4280674e-09 -222.27639 0 Loop time of 3.22973 on 1 procs for 328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276387365 -222.276387365 -222.276387365 Force two-norm initial, final = 2.34155e-05 6.4373e-12 Force max component initial, final = 1.01329e-05 5.35668e-12 Final line search alpha, max atom move = 1 5.35668e-12 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9176 | 2.9176 | 2.9176 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072801 | 0.072801 | 0.072801 | 0.0 | 2.25 Output | 0.02049 | 0.02049 | 0.02049 | 0.0 | 0.63 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.02 Other | | 0.2181 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10255 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10255 -222.27639 -222.27639 -0.00045093406 0.0042728326 -0.0047919441 -0.00083369063 -222.27639 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: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10255 -222.27639 -222.27639 -0.00045093406 0.0042728326 -0.0047919441 -0.00083369063 -222.27639 0 10300 -222.27639 -222.27639 0.0012663978 -0.00072456664 0.0040322969 0.00049146317 -222.27639 0 10327 -222.27639 -222.27639 -1.3395814e-05 1.1919994e-05 2.2294565e-06 -5.4336891e-05 -222.27639 0 Loop time of 0.708088 on 1 procs for 72 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276387283 -222.276387283 -222.276387283 Force two-norm initial, final = 2.38987e-05 2.47175e-07 Force max component initial, final = 1.05717e-05 1.19875e-07 Final line search alpha, max atom move = 1 1.19875e-07 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62744 | 0.62744 | 0.62744 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039289 | 0.039289 | 0.039289 | 0.0 | 5.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Other | | 0.04117 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10327 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10327 -222.27639 -222.27639 -0.00054557189 0.0045601506 -0.0049883151 -0.0012085511 -222.27639 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: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10327 -222.27639 -222.27639 -0.00054557189 0.0045601506 -0.0049883151 -0.0012085511 -222.27639 0 10400 -222.27639 -222.27639 1.8076282e-06 -8.2193324e-05 9.3244186e-05 -5.6279774e-06 -222.27639 0 10482 -222.27639 -222.27639 -8.2380832e-08 -3.7313851e-08 -1.5999913e-07 -4.9829518e-08 -222.27639 0 Loop time of 1.52699 on 1 procs for 155 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.276387282 -222.276387282 -222.276387282 Force two-norm initial, final = 2.44386e-05 4.18826e-10 Force max component initial, final = 1.1005e-05 3.52982e-10 Final line search alpha, max atom move = 1 3.52982e-10 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3194 | 1.3194 | 1.3194 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10751 | 0.10751 | 0.10751 | 0.0 | 7.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.02 Other | | 0.09971 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:53 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.95656 4.95656 4.95656 Created orthogonal box = (0 0 0) to (6.07052 3.50482 165.977) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.09403 7.00963 8.58501 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -221.22273 -221.22273 1226.7952 -729.16852 -729.16852 5138.7227 -221.22273 0 100 -221.86903 -221.86903 -11.05078 -39.61973 -17.817106 24.284495 -221.86903 0 200 -221.87507 -221.87507 -29.042612 -69.464208 34.293519 -51.957149 -221.87507 0 300 -221.87649 -221.87649 9.2532252 55.110119 47.319763 -74.670206 -221.87649 0 400 -221.89264 -221.89264 398.74472 -549.77384 911.19522 834.8128 -221.89264 0 500 -222.36687 -222.36687 -482.35229 -480.05017 -940.13498 -26.871725 -222.36687 0 600 -222.43885 -222.43885 -43.846165 48.415949 -107.91958 -72.034866 -222.43885 0 700 -222.48145 -222.48145 -236.36926 152.9232 -573.44137 -288.58961 -222.48145 0 800 -222.49008 -222.49008 -229.63275 -385.14792 -213.33514 -90.415186 -222.49008 0 900 -222.49785 -222.49785 -45.300317 -54.693598 -33.029845 -48.177507 -222.49785 0 1000 -222.50611 -222.50611 4.4918359 0.040420937 -3.4025459 16.837633 -222.50611 0 1100 -222.50809 -222.50809 5.1722591 9.4912934 -38.537262 44.562746 -222.50809 0 1200 -222.50998 -222.50998 -6.3726811 -60.340018 -10.899622 52.121596 -222.50998 0 1300 -222.51052 -222.51052 7.6908316 38.01057 -6.6755586 -8.2625163 -222.51052 0 1400 -222.51073 -222.51073 5.9410579 -11.221166 11.930909 17.11343 -222.51073 0 1500 -222.51095 -222.51095 1.3874708 0.4489586 2.6440484 1.0694054 -222.51095 0 1600 -222.51133 -222.51133 12.944306 17.394823 -3.502119 24.940215 -222.51133 0 1700 -222.51138 -222.51138 -0.37530867 -1.5144906 -2.0448986 2.4334632 -222.51138 0 1800 -222.5114 -222.5114 6.2603734 9.5392026 5.6549381 3.5869796 -222.5114 0 1900 -222.51141 -222.51141 0.21306978 -0.91355672 1.4529281 0.099837982 -222.51141 0 2000 -222.51142 -222.51142 1.0617217 2.1073665 2.4634151 -1.3856166 -222.51142 0 2100 -222.51142 -222.51142 0.16906732 2.4266314 0.32213496 -2.2415645 -222.51142 0 2200 -222.51142 -222.51142 -0.11562893 -0.11413156 -0.14392004 -0.088835177 -222.51142 0 2300 -222.51142 -222.51142 0.33470014 1.0938831 0.56261679 -0.65239944 -222.51142 0 2400 -222.51142 -222.51142 0.21879791 0.094629036 0.47883128 0.082933401 -222.51142 0 2500 -222.51142 -222.51142 0.0079582523 0.099624135 -0.041852362 -0.033897017 -222.51142 0 2600 -222.51142 -222.51142 -0.024176544 -0.2284492 0.3401385 -0.18421893 -222.51142 0 2700 -222.51142 -222.51142 -0.098239919 -0.15204149 -0.026397412 -0.11628085 -222.51142 0 2800 -222.51142 -222.51142 -0.068178534 -0.064201828 -0.071946375 -0.068387399 -222.51142 0 2900 -222.51142 -222.51142 -0.20093387 -0.0495094 -0.31736092 -0.23593128 -222.51142 0 3000 -222.51142 -222.51142 0.0020199176 0.0063044536 0.0003676145 -0.00061231539 -222.51142 0 3100 -222.51142 -222.51142 0.0010572553 0.00069435326 0.0012850018 0.0011924109 -222.51142 0 3116 -222.51142 -222.51142 0.0024435995 -0.010246677 0.025988219 -0.0084107442 -222.51142 0 Loop time of 36.1901 on 1 procs for 3116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.222732395 -222.51142217 -222.51142217 Force two-norm initial, final = 12.2112 6.43021e-05 Force max component initial, final = 11.3262 5.71277e-05 Final line search alpha, max atom move = 1 5.71277e-05 Iterations, force evaluations = 3116 6229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.137 | 28.137 | 28.137 | 0.0 | 77.75 Neigh | 4.8719 | 4.8719 | 4.8719 | 0.0 | 13.46 Comm | 1.0382 | 1.0382 | 1.0382 | 0.0 | 2.87 Output | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.142 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3585 ave 3585 max 3585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 1371 Dangerous builds = 884 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3116 -221.23166 -221.23166 1172.7739 972.26011 -2429.0147 4975.0762 -221.23166 0 3200 -222.06664 -222.06664 -360.69474 -698.17154 -250.30689 -133.60579 -222.06664 0 3300 -222.34861 -222.34861 -599.75792 -736.85587 -732.85808 -329.55981 -222.34861 0 3400 -222.48302 -222.48302 -146.55482 -135.99086 -144.12754 -159.54605 -222.48302 0 3500 -222.4932 -222.4932 11.693629 -50.246672 59.023988 26.303571 -222.4932 0 3600 -222.49759 -222.49759 -3.3660984 -7.169377 0.34078677 -3.269705 -222.49759 0 3700 -222.49919 -222.49919 -0.70261205 -5.593139 10.452441 -6.9671379 -222.49919 0 3800 -222.50038 -222.50038 1.2236465 -1.5636232 14.489755 -9.255192 -222.50038 0 3900 -222.50059 -222.50059 -1.2446065 -0.74011059 -6.0885775 3.0948686 -222.50059 0 4000 -222.50097 -222.50097 -1.6509713 -9.579147 14.154634 -9.5284005 -222.50097 0 4100 -222.50105 -222.50105 0.37673781 2.8415408 -0.49153609 -1.2197913 -222.50105 0 4200 -222.50115 -222.50115 -4.8501105 -12.897006 0.52618519 -2.1795104 -222.50115 0 4300 -222.50117 -222.50117 0.41201372 0.19551119 0.81704797 0.223482 -222.50117 0 4400 -222.50117 -222.50117 0.11614338 -0.098448786 0.12782866 0.31905027 -222.50117 0 4500 -222.50117 -222.50117 0.5846921 0.23628461 0.58943881 0.92835287 -222.50117 0 4600 -222.50117 -222.50117 -0.049419915 0.21509859 -0.036816211 -0.32654213 -222.50117 0 4700 -222.50117 -222.50117 -0.013287036 0.21812393 -0.13140533 -0.12657972 -222.50117 0 4800 -222.50117 -222.50117 0.00077700266 0.064776209 -0.10306987 0.040624668 -222.50117 0 4826 -222.50117 -222.50117 0.0059444004 0.0081645471 0.013853742 -0.0041850883 -222.50117 0 Loop time of 20.1242 on 1 procs for 1710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -221.231656743 -222.501172596 -222.501172596 Force two-norm initial, final = 12.9535 5.06815e-05 Force max component initial, final = 10.9678 3.06338e-05 Final line search alpha, max atom move = 1 3.06338e-05 Iterations, force evaluations = 1710 3417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.207 | 15.207 | 15.207 | 0.0 | 75.57 Neigh | 3.0661 | 3.0661 | 3.0661 | 0.0 | 15.24 Comm | 0.61403 | 0.61403 | 0.61403 | 0.0 | 3.05 Output | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.236 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 830 Dangerous builds = 525 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4826 -222.497 -222.497 147.42059 119.09061 115.74296 207.42821 -222.497 0 4900 -222.49752 -222.49752 -4.6376419 -6.4931204 -2.6742771 -4.7455281 -222.49752 0 5000 -222.49755 -222.49755 0.54526505 0.90474354 -0.8272635 1.5583151 -222.49755 0 5100 -222.49755 -222.49755 0.47297333 0.037005708 1.5357456 -0.15383136 -222.49755 0 5200 -222.49755 -222.49755 -0.0226946 0.24636494 -0.29029855 -0.024150187 -222.49755 0 5300 -222.49755 -222.49755 -0.085901947 -0.16852925 -0.032942057 -0.056234538 -222.49755 0 5400 -222.49755 -222.49755 -0.0016311141 -0.0013674511 0.00083318115 -0.0043590725 -222.49755 0 5500 -222.49755 -222.49755 0.0010308188 1.2375944e-05 0.0044357884 -0.0013557078 -222.49755 0 5600 -222.49755 -222.49755 0.00012459641 7.0851167e-05 0.00017505321 0.00012788487 -222.49755 0 5696 -222.49755 -222.49755 3.0113884e-10 1.1503239e-09 -2.2780414e-11 -2.2412697e-10 -222.49755 0 Loop time of 8.82116 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 = -222.497000129 -222.497550942 -222.497550942 Force two-norm initial, final = 0.587165 9.26352e-12 Force max component initial, final = 0.4573 2.5367e-12 Final line search alpha, max atom move = 1 2.5367e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6148 | 7.6148 | 7.6148 | 0.0 | 86.32 Neigh | 0.26155 | 0.26155 | 0.26155 | 0.0 | 2.96 Comm | 0.2233 | 0.2233 | 0.2233 | 0.0 | 2.53 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.018166 | 0.018166 | 0.018166 | 0.0 | 0.21 Other | | 0.703 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 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 : 5696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5696 -222.24877 -222.24877 237.14564 -1154.5641 965.54452 900.45653 -222.24877 0 5700 -222.26436 -222.26436 -140.47924 -1171.1423 85.012307 664.69223 -222.26436 0 5800 -222.27459 -222.27459 -36.237268 -81.175812 -17.490877 -10.045113 -222.27459 0 5900 -222.27483 -222.27483 -1.466588 11.562566 -4.8968074 -11.065522 -222.27483 0 6000 -222.27484 -222.27484 -0.85513499 -1.9130241 -0.58054782 -0.071833076 -222.27484 0 6100 -222.27484 -222.27484 -0.24036066 1.2853709 -0.18131902 -1.8251339 -222.27484 0 6200 -222.27484 -222.27484 -0.059927986 -0.013792323 -0.14352176 -0.022469872 -222.27484 0 6300 -222.27484 -222.27484 0.059482953 0.1199266 -0.023089968 0.081612225 -222.27484 0 6400 -222.27484 -222.27484 0.0060358089 0.093402189 -0.067174675 -0.0081200874 -222.27484 0 6500 -222.27484 -222.27484 -0.00035222957 -0.00062336224 0.00036672818 -0.00080005465 -222.27484 0 6539 -222.27484 -222.27484 2.4962056e-05 0.00018238393 2.9296388e-05 -0.00013679415 -222.27484 0 Loop time of 9.14501 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.248765368 -222.274841202 -222.274841202 Force two-norm initial, final = 3.90009 6.67473e-07 Force max component initial, final = 2.54625 4.03182e-07 Final line search alpha, max atom move = 1 4.03182e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6741 | 7.6741 | 7.6741 | 0.0 | 83.92 Neigh | 0.75042 | 0.75042 | 0.75042 | 0.0 | 8.21 Comm | 0.22171 | 0.22171 | 0.22171 | 0.0 | 2.42 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.018101 | 0.018101 | 0.018101 | 0.0 | 0.20 Other | | 0.4804 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 210 Dangerous builds = 156 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6539 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6539 -222.2747 -222.2747 -13.602806 -6.2208104 -29.807619 -4.7799875 -222.2747 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 6539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6539 -222.2747 -222.2747 -13.602806 -6.2208104 -29.807619 -4.7799875 -222.2747 0 6600 -222.27471 -222.27471 -0.18906693 -0.38959385 -0.21304908 0.035442154 -222.27471 0 6700 -222.27471 -222.27471 -0.016618895 -0.16640919 -0.029967852 0.14652036 -222.27471 0 6800 -222.27471 -222.27471 -0.031356483 -0.13358939 0.034599064 0.0049208784 -222.27471 0 6900 -222.27471 -222.27471 -0.0016436985 0.0039063996 0.0045935623 -0.013431057 -222.27471 0 7000 -222.27471 -222.27471 -1.9810491e-06 1.7378142e-05 1.198483e-06 -2.4519772e-05 -222.27471 0 7050 -222.27471 -222.27471 -4.0607914e-06 7.3306749e-06 -1.3408696e-05 -6.1043526e-06 -222.27471 0 Loop time of 5.05798 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 = -222.274704039 -222.274706354 -222.274706354 Force two-norm initial, final = 0.0680959 5.2927e-08 Force max component initial, final = 0.0657734 2.95878e-08 Final line search alpha, max atom move = 1 2.95878e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6192 | 4.6192 | 4.6192 | 0.0 | 91.33 Neigh | 0.002522 | 0.002522 | 0.002522 | 0.0 | 0.05 Comm | 0.10088 | 0.10088 | 0.10088 | 0.0 | 1.99 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.021486 | 0.021486 | 0.021486 | 0.0 | 0.42 Other | | 0.3137 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7050 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7050 -222.27467 -222.27467 0.037577373 -0.12656229 0.091618284 0.14767612 -222.27467 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 7050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7050 -222.27467 -222.27467 0.037577373 -0.12656229 0.091618284 0.14767612 -222.27467 0 7100 -222.27467 -222.27467 0.010152117 -0.033363894 0.051063374 0.01275687 -222.27467 0 7200 -222.27467 -222.27467 -7.1335626e-05 0.0013118607 -0.001756613 0.00023074538 -222.27467 0 7300 -222.27467 -222.27467 -1.4659155e-05 -6.2156203e-05 3.6306106e-05 -1.8127369e-05 -222.27467 0 7400 -222.27467 -222.27467 -5.5903519e-08 -7.7881072e-07 1.1546104e-06 -5.435102e-07 -222.27467 0 7500 -222.27467 -222.27467 -1.5845988e-08 3.7752554e-08 -1.0718998e-07 2.1899468e-08 -222.27467 0 7600 -222.27467 -222.27467 -1.2256944e-09 -3.1012624e-09 4.5014968e-09 -5.0773177e-09 -222.27467 0 7700 -222.27467 -222.27467 -6.3385263e-10 -7.0925994e-10 1.572642e-09 -2.76494e-09 -222.27467 0 7713 -222.27467 -222.27467 -2.5009202e-09 -2.4957881e-09 -3.9809117e-09 -1.0260606e-09 -222.27467 0 Loop time of 6.57645 on 1 procs for 663 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274669426 -222.274669464 -222.274669464 Force two-norm initial, final = 0.000776883 1.0731e-11 Force max component initial, final = 0.000325851 8.78399e-12 Final line search alpha, max atom move = 1 8.78399e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9001 | 5.9001 | 5.9001 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16742 | 0.16742 | 0.16742 | 0.0 | 2.55 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.021786 | 0.021786 | 0.021786 | 0.0 | 0.33 Other | | 0.4869 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7713 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7713 -222.27471 -222.27471 -0.045569309 0.15520701 -0.1115826 -0.18033233 -222.27471 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 7713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7713 -222.27471 -222.27471 -0.045569309 0.15520701 -0.1115826 -0.18033233 -222.27471 0 7800 -222.27471 -222.27471 -0.035262483 -0.086928931 -0.027885979 0.0090274628 -222.27471 0 7900 -222.27471 -222.27471 0.0051448687 0.0053969325 0.017820236 -0.0077825627 -222.27471 0 8000 -222.27471 -222.27471 -0.0012162844 -0.01329011 -0.0058826895 0.015523947 -222.27471 0 8100 -222.27471 -222.27471 -0.00087495564 -0.00083308151 -0.00074946813 -0.0010423173 -222.27471 0 8200 -222.27471 -222.27471 -1.0494077e-06 -9.6746516e-06 9.3123577e-06 -2.7859291e-06 -222.27471 0 8300 -222.27471 -222.27471 -1.6858949e-08 -3.4324397e-08 -1.831246e-09 -1.4421204e-08 -222.27471 0 8400 -222.27471 -222.27471 -1.2133381e-09 2.5454508e-10 -1.4064803e-10 -3.7539112e-09 -222.27471 0 8416 -222.27471 -222.27471 2.3258204e-10 -1.6534939e-09 -3.0793178e-10 2.6591718e-09 -222.27471 0 Loop time of 6.94023 on 1 procs for 703 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274714534 -222.274714572 -222.274714572 Force two-norm initial, final = 0.000847251 9.25785e-12 Force max component initial, final = 0.000397908 5.86754e-12 Final line search alpha, max atom move = 1 5.86754e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.438 | 6.438 | 6.438 | 0.0 | 92.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10726 | 0.10726 | 0.10726 | 0.0 | 1.55 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0014079 | 0.0014079 | 0.0014079 | 0.0 | 0.02 Other | | 0.3934 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8416 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8416 -222.27468 -222.27468 0.033203725 -0.1129152 0.081264374 0.131262 -222.27468 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 8416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8416 -222.27468 -222.27468 0.033203725 -0.1129152 0.081264374 0.131262 -222.27468 0 8500 -222.27468 -222.27468 0.0094001801 0.0088511421 -0.0089281964 0.028277595 -222.27468 0 8600 -222.27468 -222.27468 9.6138939e-05 -1.3600491e-05 0.00030693203 -4.9147231e-06 -222.27468 0 8679 -222.27468 -222.27468 -4.7524321e-05 -5.743291e-05 -3.7313244e-05 -4.7826807e-05 -222.27468 0 Loop time of 2.58993 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 = -222.274681759 -222.274681769 -222.274681769 Force two-norm initial, final = 0.000525526 2.68587e-07 Force max component initial, final = 0.000289633 1.26727e-07 Final line search alpha, max atom move = 1 1.26727e-07 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4341 | 2.4341 | 2.4341 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062734 | 0.062734 | 0.062734 | 0.0 | 2.42 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.02 Other | | 0.09252 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8679 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8679 -222.27467 -222.27467 0.012369174 -0.042528128 0.030422667 0.049212982 -222.27467 0 Loop time of 1.40667e-05 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 | | 1.407e-05 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 8679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8679 -222.27467 -222.27467 0.012369174 -0.042528128 0.030422667 0.049212982 -222.27467 0 8700 -222.27467 -222.27467 -0.0045753428 0.027649257 -0.049272601 0.0078973148 -222.27467 0 8800 -222.27467 -222.27467 -0.00013996677 -0.00016977433 -0.00017907104 -7.1054932e-05 -222.27467 0 8900 -222.27467 -222.27467 -5.0802127e-06 -5.1045222e-07 -9.6742583e-06 -5.0559275e-06 -222.27467 0 9000 -222.27467 -222.27467 -1.0582419e-08 -3.3260556e-09 6.429128e-09 -3.485033e-08 -222.27467 0 9067 -222.27467 -222.27467 -3.282026e-10 4.8275876e-09 -2.2579478e-09 -3.5542476e-09 -222.27467 0 Loop time of 3.81413 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 = -222.274669455 -222.274669464 -222.274669464 Force two-norm initial, final = 0.000344742 1.42753e-11 Force max component initial, final = 0.000119906 1.06522e-11 Final line search alpha, max atom move = 1 1.06522e-11 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4718 | 3.4718 | 3.4718 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075283 | 0.075283 | 0.075283 | 0.0 | 1.97 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.02 Other | | 0.266 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9067 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9067 -222.27468 -222.27468 -0.0083719186 0.027974727 -0.020344221 -0.032746262 -222.27468 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 9067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9067 -222.27468 -222.27468 -0.0083719186 0.027974727 -0.020344221 -0.032746262 -222.27468 0 9100 -222.27468 -222.27468 -0.020346014 -0.071339226 0.021079081 -0.010777897 -222.27468 0 9200 -222.27468 -222.27468 5.4731465e-05 -0.00064491636 0.00026697013 0.00054214062 -222.27468 0 9300 -222.27468 -222.27468 1.0777986e-06 -1.0315067e-05 -1.0254508e-06 1.4573914e-05 -222.27468 0 9400 -222.27468 -222.27468 4.4484982e-08 1.4174095e-07 -2.383342e-07 2.300482e-07 -222.27468 0 9500 -222.27468 -222.27468 1.7727508e-09 -3.236364e-09 -3.8977562e-09 1.2452373e-08 -222.27468 0 9577 -222.27468 -222.27468 6.3171106e-10 3.0748432e-09 7.8163697e-10 -1.961347e-09 -222.27468 0 Loop time of 5.03033 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.27467765 -222.27467766 -222.27467766 Force two-norm initial, final = 0.000323109 9.20931e-12 Force max component initial, final = 0.000116708 6.78473e-12 Final line search alpha, max atom move = 1 6.78473e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5462 | 4.5462 | 4.5462 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080031 | 0.080031 | 0.080031 | 0.0 | 1.59 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.02 Other | | 0.4029 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9577 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9577 -222.27467 -222.27467 0.0067907657 -0.022814883 0.016539946 0.026647234 -222.27467 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 9577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9577 -222.27467 -222.27467 0.0067907657 -0.022814883 0.016539946 0.026647234 -222.27467 0 9600 -222.27467 -222.27467 -9.9466521e-05 -0.0016618912 -0.0040004695 0.0053639612 -222.27467 0 9640 -222.27467 -222.27467 -5.349605e-05 -0.00010644662 7.3925922e-05 -0.00012796745 -222.27467 0 Loop time of 0.636502 on 1 procs for 63 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274670997 -222.274671 -222.274671 Force two-norm initial, final = 0.000175473 3.54023e-06 Force max component initial, final = 6.03185e-05 6.9231e-07 Final line search alpha, max atom move = 1 6.9231e-07 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52868 | 0.52868 | 0.52868 | 0.0 | 83.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038992 | 0.038992 | 0.038992 | 0.0 | 6.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Other | | 0.06867 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9640 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9640 -222.27467 -222.27467 0.0015401301 -0.0053100079 0.0039128412 0.0060175569 -222.27467 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 9640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9640 -222.27467 -222.27467 0.0015401301 -0.0053100079 0.0039128412 0.0060175569 -222.27467 0 9700 -222.27467 -222.27467 -6.8759151e-05 0.00024352108 0.0002634905 -0.00071328904 -222.27467 0 9800 -222.27467 -222.27467 -0.00011372475 -0.00052725554 0.00014770276 3.837854e-05 -222.27467 0 9900 -222.27467 -222.27467 -3.7197959e-07 -3.2110859e-07 -3.2604477e-07 -4.6878542e-07 -222.27467 0 10000 -222.27467 -222.27467 1.2184692e-09 1.6108741e-09 4.404098e-10 1.6041236e-09 -222.27467 0 10100 -222.27467 -222.27467 7.0496577e-10 1.0772701e-10 8.1408488e-10 1.1930854e-09 -222.27467 0 10103 -222.27467 -222.27467 -4.7057004e-09 1.7384585e-09 -1.2015321e-08 -3.8402382e-09 -222.27467 0 Loop time of 4.55817 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 = -222.274669462 -222.274669464 -222.274669464 Force two-norm initial, final = 0.00015516 2.83613e-11 Force max component initial, final = 5.69078e-05 2.65121e-11 Final line search alpha, max atom move = 1 2.65121e-11 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1874 | 4.1874 | 4.1874 | 0.0 | 91.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074276 | 0.074276 | 0.074276 | 0.0 | 1.63 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.02 Other | | 0.2954 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10103 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10103 -222.27467 -222.27467 -0.0036035776 0.012407828 -0.0088621502 -0.014356411 -222.27467 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 10103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10103 -222.27467 -222.27467 -0.0036035776 0.012407828 -0.0088621502 -0.014356411 -222.27467 0 10200 -222.27467 -222.27467 0.0012692405 0.0015249992 0.0018226082 0.00046011418 -222.27467 0 10300 -222.27467 -222.27467 7.3801556e-08 1.6418157e-07 -2.3077753e-08 8.030085e-08 -222.27467 0 10400 -222.27467 -222.27467 9.4919297e-09 -9.0796212e-09 4.9423762e-08 -1.1868352e-08 -222.27467 0 10464 -222.27467 -222.27467 -4.9945433e-13 1.0398446e-09 -1.8995741e-09 8.5823113e-10 -222.27467 0 Loop time of 3.56021 on 1 procs for 361 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274673052 -222.274673054 -222.274673054 Force two-norm initial, final = 0.000159552 5.42058e-12 Force max component initial, final = 5.79847e-05 4.19146e-12 Final line search alpha, max atom move = 1 4.19146e-12 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2868 | 3.2868 | 3.2868 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090963 | 0.090963 | 0.090963 | 0.0 | 2.55 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.02 Other | | 0.1816 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10464 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10464 -222.27467 -222.27467 0.0024529881 -0.0084107867 0.0060230192 0.0097467318 -222.27467 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 10464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10464 -222.27467 -222.27467 0.0024529881 -0.0084107867 0.0060230192 0.0097467318 -222.27467 0 10500 -222.27467 -222.27467 0.00062518182 -0.0017090497 -0.0018419891 0.0054265843 -222.27467 0 10600 -222.27467 -222.27467 3.6603997e-06 2.7781024e-05 1.9750536e-05 -3.655036e-05 -222.27467 0 10700 -222.27467 -222.27467 2.9319613e-08 -2.9379895e-07 2.6354274e-07 1.1821505e-07 -222.27467 0 10706 -222.27467 -222.27467 9.3819561e-08 -8.9688381e-08 7.2030652e-07 -3.4915945e-07 -222.27467 0 Loop time of 2.36307 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 = -222.274670618 -222.274670619 -222.274670619 Force two-norm initial, final = 8.26238e-05 1.82801e-09 Force max component initial, final = 2.94835e-05 1.58938e-09 Final line search alpha, max atom move = 1 1.58938e-09 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.207 | 2.207 | 2.207 | 0.0 | 93.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089877 | 0.0089877 | 0.0089877 | 0.0 | 0.38 Output | 0.020389 | 0.020389 | 0.020389 | 0.0 | 0.86 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.02 Other | | 0.1262 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10706 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10706 -222.27467 -222.27467 0.0011537901 -0.0040080383 0.0028484805 0.0046209283 -222.27467 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 10706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10706 -222.27467 -222.27467 0.0011537901 -0.0040080383 0.0028484805 0.0046209283 -222.27467 0 10800 -222.27467 -222.27467 -0.00026818276 -0.00045902354 4.8384221e-05 -0.00039390897 -222.27467 0 10850 -222.27467 -222.27467 -3.9394861e-07 1.1948719e-06 -1.1118417e-06 -1.264876e-06 -222.27467 0 Loop time of 1.42988 on 1 procs for 144 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274669464 -222.274669464 -222.274669464 Force two-norm initial, final = 7.77388e-05 1.85205e-08 Force max component initial, final = 2.8504e-05 5.79891e-09 Final line search alpha, max atom move = 1 5.79891e-09 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.346 | 1.346 | 1.346 | 0.0 | 94.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054011 | 0.0054011 | 0.0054011 | 0.0 | 0.38 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.02 Other | | 0.07814 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10850 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10850 -222.27467 -222.27467 -0.00014599907 0.00039609172 -0.00032861221 -0.00050547671 -222.27467 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 10850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10850 -222.27467 -222.27467 -0.00014599907 0.00039609172 -0.00032861221 -0.00050547671 -222.27467 0 10900 -222.27467 -222.27467 -0.0026211027 -0.0096602932 0.017011705 -0.01521472 -222.27467 0 11000 -222.27467 -222.27467 5.346717e-09 7.6844031e-09 -9.31068e-09 1.7666428e-08 -222.27467 0 11067 -222.27467 -222.27467 5.3310184e-10 2.9486921e-09 6.9052994e-10 -2.0399165e-09 -222.27467 0 Loop time of 2.14627 on 1 procs for 217 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274669591 -222.274669591 -222.274669591 Force two-norm initial, final = 7.62738e-05 1.12281e-11 Force max component initial, final = 2.77089e-05 6.50637e-12 Final line search alpha, max atom move = 1 6.50637e-12 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8957 | 1.8957 | 1.8957 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028484 | 0.028484 | 0.028484 | 0.0 | 1.33 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.02 Other | | 0.2216 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11067 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11067 -222.27467 -222.27467 0.00023560392 -0.00074916184 0.00056173627 0.00089423732 -222.27467 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 11067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11067 -222.27467 -222.27467 0.00023560392 -0.00074916184 0.00056173627 0.00089423732 -222.27467 0 11100 -222.27467 -222.27467 -0.00018240874 -0.0014342673 -0.00041310667 0.0013001478 -222.27467 0 11148 -222.27467 -222.27467 -7.8569986e-07 2.17983e-05 -2.2411862e-05 -1.7435374e-06 -222.27467 0 Loop time of 0.800032 on 1 procs for 81 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274669368 -222.274669368 -222.274669368 Force two-norm initial, final = 3.82392e-05 8.8502e-08 Force max component initial, final = 1.39774e-05 4.94524e-08 Final line search alpha, max atom move = 1 4.94524e-08 Iterations, force evaluations = 81 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7057 | 0.7057 | 0.7057 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023333 | 0.023333 | 0.023333 | 0.0 | 2.92 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Other | | 0.07079 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11148 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11148 -222.27467 -222.27467 -9.0007965e-05 0.00037334489 -0.0002544912 -0.00038887759 -222.27467 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 11148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11148 -222.27467 -222.27467 -9.0007965e-05 0.00037334489 -0.0002544912 -0.00038887759 -222.27467 0 11173 -222.27467 -222.27467 0.00055386823 0.0025911509 -0.0022084855 0.0012789393 -222.27467 0 Loop time of 0.258925 on 1 procs for 25 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274669464 -222.274669464 -222.274669464 Force two-norm initial, final = 3.81624e-05 8.38635e-06 Force max component initial, final = 1.38879e-05 5.71745e-06 Final line search alpha, max atom move = 1 5.71745e-06 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25488 | 0.25488 | 0.25488 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Other | | 0.003049 | | | 1.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11173 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11173 -222.27467 -222.27467 0.00063917086 0.0022774803 -0.0019929743 0.0016330066 -222.27467 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 11173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11173 -222.27467 -222.27467 0.00063917086 0.0022774803 -0.0019929743 0.0016330066 -222.27467 0 11200 -222.27467 -222.27467 -1.7338925e-05 0.00026248209 0.00019717186 -0.00051167073 -222.27467 0 11300 -222.27467 -222.27467 -5.1433458e-08 -5.9912979e-08 -4.9972651e-08 -4.4414745e-08 -222.27467 0 11399 -222.27467 -222.27467 4.7676348e-09 8.4599363e-09 4.2877727e-09 1.5551955e-09 -222.27467 0 Loop time of 2.21967 on 1 procs for 226 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274669376 -222.274669376 -222.274669376 Force two-norm initial, final = 2.06594e-05 2.22649e-11 Force max component initial, final = 6.95881e-06 1.86671e-11 Final line search alpha, max atom move = 1 1.86671e-11 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9471 | 1.9471 | 1.9471 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028859 | 0.028859 | 0.028859 | 0.0 | 1.30 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.02 Other | | 0.2432 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11399 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11399 -222.27467 -222.27467 4.1096772e-06 -3.8516032e-05 1.7086556e-05 3.3758507e-05 -222.27467 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 11399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11399 -222.27467 -222.27467 4.1096772e-06 -3.8516032e-05 1.7086556e-05 3.3758507e-05 -222.27467 0 11400 -222.27467 -222.27467 -0.0014925845 0.0059969214 -0.0027213487 -0.0077533261 -222.27467 0 11500 -222.27467 -222.27467 -7.183618e-05 -0.00012984227 -0.0001446754 5.9009126e-05 -222.27467 0 11600 -222.27467 -222.27467 3.9853479e-05 -0.00011728444 -0.00017721968 0.00041406456 -222.27467 0 11700 -222.27467 -222.27467 1.2767819e-05 8.2562726e-06 5.3917139e-06 2.4655472e-05 -222.27467 0 11800 -222.27467 -222.27467 7.9607492e-08 1.0154816e-07 6.5752286e-07 -5.2024855e-07 -222.27467 0 11900 -222.27467 -222.27467 3.3248784e-09 -1.9717365e-08 1.6933723e-08 1.2758278e-08 -222.27467 0 11919 -222.27467 -222.27467 3.2121634e-10 -3.1019512e-09 -1.9213662e-09 5.9869663e-09 -222.27467 0 Loop time of 5.08735 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274669368 -222.274669368 -222.274669368 Force two-norm initial, final = 1.9065e-05 1.90086e-11 Force max component initial, final = 6.91163e-06 1.32104e-11 Final line search alpha, max atom move = 1 1.32104e-11 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5705 | 4.5705 | 4.5705 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11265 | 0.11265 | 0.11265 | 0.0 | 2.21 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.021342 | 0.021342 | 0.021342 | 0.0 | 0.42 Other | | 0.3827 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11919 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11919 -222.27467 -222.27467 -7.7101219e-05 0.00023665028 -0.00018137343 -0.00028658051 -222.27467 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 11919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11919 -222.27467 -222.27467 -7.7101219e-05 0.00023665028 -0.00018137343 -0.00028658051 -222.27467 0 12000 -222.27467 -222.27467 1.4908239e-06 -5.59385e-06 -1.2240157e-06 1.1290338e-05 -222.27467 0 12100 -222.27467 -222.27467 4.8481223e-09 1.509231e-09 9.4270728e-09 3.6080633e-09 -222.27467 0 12163 -222.27467 -222.27467 -5.7345788e-09 -5.3924279e-09 -6.1255006e-09 -5.6858081e-09 -222.27467 0 Loop time of 2.40883 on 1 procs for 244 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274669439 -222.274669439 -222.274669439 Force two-norm initial, final = 1.90871e-05 2.19999e-11 Force max component initial, final = 6.95801e-06 1.35161e-11 Final line search alpha, max atom move = 1 1.35161e-11 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1257 | 2.1257 | 2.1257 | 0.0 | 88.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070148 | 0.070148 | 0.070148 | 0.0 | 2.91 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.02 Other | | 0.2124 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12163 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12163 -222.27467 -222.27467 4.8720061e-05 -0.00015281436 0.00011555375 0.0001834208 -222.27467 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 12163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12163 -222.27467 -222.27467 4.8720061e-05 -0.00015281436 0.00011555375 0.0001834208 -222.27467 0 12200 -222.27467 -222.27467 -5.0625085e-05 -2.8597516e-05 -1.6936171e-05 -0.00010634157 -222.27467 0 12300 -222.27467 -222.27467 1.5750706e-05 1.3990369e-05 2.6811811e-05 6.4499387e-06 -222.27467 0 12378 -222.27467 -222.27467 5.6276258e-08 8.4450717e-08 8.5213554e-08 -8.3549645e-10 -222.27467 0 Loop time of 2.11886 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 = -222.274669394 -222.274669394 -222.274669394 Force two-norm initial, final = 9.55078e-06 2.75447e-10 Force max component initial, final = 3.48668e-06 1.88026e-10 Final line search alpha, max atom move = 1 1.88026e-10 Iterations, force evaluations = 215 429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9257 | 1.9257 | 1.9257 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028419 | 0.028419 | 0.028419 | 0.0 | 1.34 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.02 Other | | 0.1642 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12378 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12378 -222.27467 -222.27467 2.8480492e-05 -8.3930008e-05 6.6031587e-05 0.0001033399 -222.27467 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 12378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12378 -222.27467 -222.27467 2.8480492e-05 -8.3930008e-05 6.6031587e-05 0.0001033399 -222.27467 0 12400 -222.27467 -222.27467 0.00028760828 0.00022281371 0.00032101214 0.000318999 -222.27467 0 12500 -222.27467 -222.27467 8.236632e-09 -5.6772841e-07 6.3232918e-07 -3.9890876e-08 -222.27467 0 12578 -222.27467 -222.27467 1.4392482e-09 1.0915843e-09 1.8934702e-10 3.0368132e-09 -222.27467 0 Loop time of 1.96368 on 1 procs for 200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274669368 -222.274669368 -222.274669368 Force two-norm initial, final = 9.53813e-06 8.38408e-12 Force max component initial, final = 3.47138e-06 6.70081e-12 Final line search alpha, max atom move = 1 6.70081e-12 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7576 | 1.7576 | 1.7576 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068318 | 0.068318 | 0.068318 | 0.0 | 3.48 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.02 Other | | 0.1373 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12578 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12578 -222.27467 -222.27467 8.1240302e-06 -1.5218889e-05 1.6333102e-05 2.3257878e-05 -222.27467 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 12578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12578 -222.27467 -222.27467 8.1240302e-06 -1.5218889e-05 1.6333102e-05 2.3257878e-05 -222.27467 0 12600 -222.27467 -222.27467 3.5650544e-05 3.9792969e-05 6.903254e-06 6.0255409e-05 -222.27467 0 12617 -222.27467 -222.27467 1.4934956e-06 8.4852712e-06 6.3249243e-06 -1.0329709e-05 -222.27467 0 Loop time of 0.401027 on 1 procs for 39 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -222.274669362 -222.274669362 -222.274669362 Force two-norm initial, final = 9.5326e-06 2.49846e-07 Force max component initial, final = 3.45607e-06 9.5886e-08 Final line search alpha, max atom move = 0.5 4.7943e-08 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35405 | 0.35405 | 0.35405 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021845 | 0.021845 | 0.021845 | 0.0 | 5.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Other | | 0.02502 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12617 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12617 -222.27467 -222.27467 -1.0684906e-05 6.2057456e-05 -2.6953786e-05 -6.7158389e-05 -222.27467 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 12617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12617 -222.27467 -222.27467 -1.0684906e-05 6.2057456e-05 -2.6953786e-05 -6.7158389e-05 -222.27467 0 12700 -222.27467 -222.27467 5.0827921e-06 5.346493e-06 4.9724905e-06 4.9293929e-06 -222.27467 0 12800 -222.27467 -222.27467 -9.1194822e-09 2.014276e-07 -1.7166946e-07 -5.7116594e-08 -222.27467 0 12862 -222.27467 -222.27467 3.1181495e-08 -5.17298e-09 8.8232143e-08 1.048532e-08 -222.27467 0 Loop time of 2.44519 on 1 procs for 245 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274669376 -222.274669376 -222.274669376 Force two-norm initial, final = 9.53329e-06 1.97378e-10 Force max component initial, final = 3.46193e-06 1.94687e-10 Final line search alpha, max atom move = 1 1.94687e-10 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2469 | 2.2469 | 2.2469 | 0.0 | 91.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05004 | 0.05004 | 0.05004 | 0.0 | 2.05 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.020903 | 0.020903 | 0.020903 | 0.0 | 0.85 Other | | 0.1273 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12862 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12862 -222.27467 -222.27467 8.664451e-06 -3.5412967e-05 2.2947003e-05 3.8459317e-05 -222.27467 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 12862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12862 -222.27467 -222.27467 8.664451e-06 -3.5412967e-05 2.2947003e-05 3.8459317e-05 -222.27467 0 12900 -222.27467 -222.27467 2.1085123e-05 0.00010358613 -6.1238949e-05 2.0908187e-05 -222.27467 0 13000 -222.27467 -222.27467 3.4633359e-08 -1.3916234e-07 2.0802637e-07 3.5036045e-08 -222.27467 0 13083 -222.27467 -222.27467 -1.3272282e-09 1.8887214e-09 -2.3888181e-09 -3.481588e-09 -222.27467 0 Loop time of 2.21785 on 1 procs for 221 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274669366 -222.274669366 -222.274669366 Force two-norm initial, final = 4.76788e-06 1.69806e-11 Force max component initial, final = 1.73364e-06 7.68222e-12 Final line search alpha, max atom move = 1 7.68222e-12 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0108 | 2.0108 | 2.0108 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028871 | 0.028871 | 0.028871 | 0.0 | 1.30 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.02 Other | | 0.1776 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13083 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13083 -222.27467 -222.27467 3.5565517e-06 -1.8207267e-05 1.0453031e-05 1.842389e-05 -222.27467 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 13083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13083 -222.27467 -222.27467 3.5565517e-06 -1.8207267e-05 1.0453031e-05 1.842389e-05 -222.27467 0 13100 -222.27467 -222.27467 -4.7240629e-05 -0.00038721269 -0.00031818996 0.00056368077 -222.27467 0 13200 -222.27467 -222.27467 -6.9692958e-09 -3.0966466e-09 -2.0357896e-09 -1.5775451e-08 -222.27467 0 13214 -222.27467 -222.27467 -2.2179071e-07 -2.5357011e-08 -2.1005443e-07 -4.299607e-07 -222.27467 0 Loop time of 1.27196 on 1 procs for 131 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274669362 -222.274669362 -222.274669362 Force two-norm initial, final = 4.76658e-06 1.05974e-09 Force max component initial, final = 1.72982e-06 9.4872e-10 Final line search alpha, max atom move = 1 9.4872e-10 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1533 | 1.1533 | 1.1533 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041514 | 0.041514 | 0.041514 | 0.0 | 3.26 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.02 Other | | 0.07674 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13214 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13214 -222.27467 -222.27467 -1.7393285e-06 -1.035954e-06 -2.1579764e-06 -2.0240552e-06 -222.27467 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: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 13214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13214 -222.27467 -222.27467 -1.7393285e-06 -1.035954e-06 -2.1579764e-06 -2.0240552e-06 -222.27467 0 13300 -222.27467 -222.27467 3.3310333e-05 4.7714714e-05 9.1949454e-05 -3.9733168e-05 -222.27467 0 13302 -222.27467 -222.27467 -7.0823434e-06 -1.2574211e-05 -1.3091858e-05 4.4190389e-06 -222.27467 0 Loop time of 0.868494 on 1 procs for 88 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -222.274669362 -222.274669362 -222.274669362 Force two-norm initial, final = 4.76616e-06 4.89313e-08 Force max component initial, final = 1.72611e-06 2.88875e-08 Final line search alpha, max atom move = 1 2.88875e-08 Iterations, force evaluations = 88 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79756 | 0.79756 | 0.79756 | 0.0 | 91.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023639 | 0.023639 | 0.023639 | 0.0 | 2.72 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Other | | 0.04709 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:21 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 ***********************************************************